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1008552.cif | #------------------------------------------------------------------------------
#$Date: 2015-01-27 21:58:39 +0200 (Tue, 27 Jan 2015) $
#$Revision: 130149 $
#$URL: svn://www.crystallography.net/cod/cif/1/00/85/1008552.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_1008552
loop_
_publ_author_name
'Protas, J'
'Menaert, B'
'Marnier, G'
'Boulanger, B'
_publ_section_title 'Structure cristalline de Cs~2~TiO(P~2~O~7~)'
_journal_coden_ASTM ACSCEE
_journal_name_full 'Acta Crystallographica C (39,1983-)'
_journal_page_first 698
_journal_page_last 701
_journal_volume 47
_journal_year 1991
_chemical_formula_structural 'Cs2 (Ti O) (P2 O7)'
_chemical_formula_sum 'Cs2 O8 P2 Ti'
_chemical_name_systematic 'Dicaesium oxotitanium diphosphate'
_space_group_IT_number 19
_symmetry_cell_setting orthorhombic
_symmetry_Int_Tables_number 19
_symmetry_space_group_name_Hall 'P 2ac 2ab'
_symmetry_space_group_name_H-M 'P 21 21 21'
_cell_angle_alpha 90
_cell_angle_beta 90
_cell_angle_gamma 90
_cell_formula_units_Z 4
_cell_length_a 7.275(2)
_cell_length_b 9.452(1)
_cell_length_c 13.569(2)
_cell_volume 933.0
_exptl_crystal_density_meas 3.65(4)
_refine_ls_R_factor_all 0.026
_cod_database_code 1008552
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
1/2-x,-y,1/2+z
1/2+x,1/2-y,-z
-x,1/2+y,1/2-z
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_symmetry_multiplicity
_atom_site_Wyckoff_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
_atom_site_attached_hydrogens
_atom_site_calc_flag
Cs1 Cs1+ 4 a 0.23640(4) 0.66159(3) 0.59974(2) 1. 0 d
Cs2 Cs1+ 4 a 0.73127(6) 0.38547(4) 0.58795(3) 1. 0 d
Ti1 Ti4+ 4 a 0.7527(1) 0.25361(6) 0.29811(5) 1. 0 d
P1 P5+ 4 a 0.5714(1) 0.00451(9) 0.15922(8) 1. 0 d
P2 P5+ 4 a 0.4752(1) 0.4751(1) 0.84545(8) 1. 0 d
O1 O2- 4 a 0.5326(4) 0.3717(3) 0.3105(3) 1. 0 d
O2 O2- 4 a 0.4839(5) 0.5715(5) 0.4346(3) 1. 0 d
O3 O2- 4 a 0.5785(4) 0.1060(3) 0.2487(3) 1. 0 d
O4 O2- 4 a 0.2802(4) 0.5599(3) 0.8471(2) 1. 0 d
O5 O2- 4 a 0.5400(4) 0.4482(4) 0.9468(3) 1. 0 d
O6 O2- 4 a 0.1976(5) 0.6951(3) 0.0909(2) 1. 0 d
O7 O2- 4 a 0.5977(4) 0.5728(3) 0.7819(2) 1. 0 d
O8 O2- 4 a 0.4396(3) 0.3382(3) 0.7870(3) 1. 0 d
loop_
_atom_type_symbol
_atom_type_oxidation_number
Cs1+ 1.000
Ti4+ 4.000
P5+ 5.000
O2- -2.000
|
1008553.cif | #------------------------------------------------------------------------------
#$Date: 2016-02-14 16:26:36 +0200 (Sun, 14 Feb 2016) $
#$Revision: 176435 $
#$URL: svn://www.crystallography.net/cod/cif/1/00/85/1008553.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_1008553
loop_
_publ_author_name
'Malaman, M'
'Ijjaali, M'
'Venturini, G'
'Gleitzer, C'
'Soubeyroux, J L'
_publ_section_title
;
Neutron diffraction study of Fe~4~(PO~4~)~3~(OH)~3~: occurrence of
ferromagnetic Fe~2~O~9~ clusters
;
_journal_coden_ASTM EJSCE5
_journal_name_full
;
European Journal of Solid State Inorganic Chemistry
;
_journal_page_first 519
_journal_page_last 531
_journal_volume 28
_journal_year 1991
_chemical_formula_structural 'Fe4 (P O4)3 (O H)3'
_chemical_formula_sum 'Fe4 H3 O15 P3'
_chemical_name_systematic 'Iron(III) tris(phosphate) trihydroxide'
_space_group_IT_number 15
_symmetry_cell_setting monoclinic
_symmetry_Int_Tables_number 15
_symmetry_space_group_name_Hall '-C 2yc'
_symmetry_space_group_name_H-M 'C 1 2/c 1'
_cell_angle_alpha 90
_cell_angle_beta 102.32(10)
_cell_angle_gamma 90
_cell_formula_units_Z 4
_cell_length_a 19.58(1)
_cell_length_b 7.388(5)
_cell_length_c 7.451(5)
_cell_volume 1053.0
_refine_ls_R_factor_all 0.033
_cod_original_formula_sum 'H3 Fe4 O15 P3'
_cod_database_code 1008553
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
-x,y,1/2-z
-x,-y,-z
x,-y,1/2+z
1/2+x,1/2+y,z
1/2-x,1/2+y,1/2-z
1/2-x,1/2-y,-z
1/2+x,1/2-y,1/2+z
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_symmetry_multiplicity
_atom_site_Wyckoff_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
_atom_site_attached_hydrogens
_atom_site_calc_flag
Fe1 Fe3+ 8 f 0.0757(1) 0.7236(2) 0.1561(2) 1. 0 d
Fe2 Fe3+ 8 f 0.3304(1) 0.5126(2) 0.1472(2) 1. 0 d
P1 P5+ 8 f 0.1688(1) 0.6347(3) 0.5857(4) 1. 0 d
P2 P5+ 4 e 0. 0.8835(5) 0.75 1. 0 d
O1 O2- 4 e 0.5 0.1225(13) 0.25 1. 1 d
O2 O2- 8 f 0.3365(3) 0.3715(9) 0.4013(9) 1. 1 d
O3 O2- 8 f 0.0198(4) 0.2346(9) 0.4202(10) 1. 0 d
O4 O2- 8 f 0.1125(4) 0.5013(9) 0.106(1) 1. 0 d
O5 O2- 8 f 0.3142(4) 0.7422(9) 0.2455(11) 1. 0 d
O6 O2- 8 f 0.1426(4) 0.7569(9) 0.4143(10) 1. 0 d
O7 O2- 8 f 0.4367(3) 0.4936(9) 0.2595(9) 1. 0 d
O8 O2- 8 f 0.2339(4) 0.4660(9) 0.0649(10) 1. 0 d
H1 H1+ 8 f 0.295(2) 0.719(5) 0.869(4) 1. 0 d
H2 H1+ 4 e 0. 0.475(7) 0.25 1. 0 d
loop_
_atom_type_symbol
_atom_type_oxidation_number
Fe3+ 3.000
P5+ 5.000
O2- -2.000
H1+ 1.000
|
1008554.cif | #------------------------------------------------------------------------------
#$Date: 2016-02-14 16:26:36 +0200 (Sun, 14 Feb 2016) $
#$Revision: 176435 $
#$URL: svn://www.crystallography.net/cod/cif/1/00/85/1008554.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_1008554
loop_
_publ_author_name
'Amador, U'
'Senaris, M A'
'Moran, E'
'Alario-Franco, M A'
'Vegas, A'
'Martinez-Ripoll, M'
'Ibanez, J'
_publ_section_title
;
(CaBaLa)~3~(Cu~3-y~M~y~)O~7-x~ (M=Al, Pt) single crystals
;
_journal_coden_ASTM EJSCE5
_journal_name_full
;
European Journal of Solid State Inorganic Chemistry
;
_journal_page_first 611
_journal_page_last 624
_journal_volume 28
_journal_year 1991
_chemical_formula_structural '(Ca0.53 Ba1.47 La) Cu2.42 Al0.58 O6.68'
_chemical_formula_sum 'Al0.58 Ba1.47 Ca0.53 Cu2.42 La O6.68'
_chemical_name_systematic
;
Calcium barium lanthanum copper aluminium oxide (0.5/1.5/1/2.4/0.6/6.7)
;
_space_group_IT_number 123
_symmetry_cell_setting tetragonal
_symmetry_Int_Tables_number 123
_symmetry_space_group_name_Hall '-P 4 2'
_symmetry_space_group_name_H-M 'P 4/m m m'
_cell_angle_alpha 90
_cell_angle_beta 90
_cell_angle_gamma 90
_cell_formula_units_Z 1
_cell_length_a 3.8970(2)
_cell_length_b 3.8970(2)
_cell_length_c 11.573(4)
_cell_volume 175.8
_refine_ls_R_factor_all 0.055
_cod_original_formula_sum 'Al.58 Ba1.47 Ca.53 Cu2.42 La O6.68'
_cod_database_code 1008554
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
-x,-y,z
-x,y,z
x,-y,z
-y,x,z
y,-x,z
y,x,z
-y,-x,z
-x,-y,-z
x,y,-z
x,-y,-z
-x,y,-z
y,-x,-z
-y,x,-z
-y,-x,-z
y,x,-z
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_symmetry_multiplicity
_atom_site_Wyckoff_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
_atom_site_attached_hydrogens
_atom_site_calc_flag
Cu1 Cu2+ 1 a 0. 0. 0. 0.42 0 d
Al1 Al3+ 1 a 0. 0. 0. 0.58 0 d
Cu2 Cu2+ 2 g 0. 0. 0.353 1. 0 d
Ca1 Ca2+ 1 d 0.5 0.5 0.5 0.53 0 d
La1 La3+ 1 d 0.5 0.5 0.5 0.47 0 d
Ba1 Ba2+ 2 h 0.5 0.5 0.191 0.735 0 d
La2 La3+ 2 h 0.5 0.5 0.191 0.265 0 d
O1 O2- 2 g 0. 0. 0.154 0.99 0 d
O2 O2- 4 i 0. 0.5 0.362 1. 0 d
O3 O2- 2 f 0. 0.5 0. 0.348 0 d
loop_
_atom_type_symbol
_atom_type_oxidation_number
Cu2+ 1.906
Al3+ 3.000
Ca2+ 2.000
La3+ 3.000
Ba2+ 2.000
O2- -2.000
|
1008555.cif | #------------------------------------------------------------------------------
#$Date: 2016-02-14 16:26:36 +0200 (Sun, 14 Feb 2016) $
#$Revision: 176435 $
#$URL: svn://www.crystallography.net/cod/cif/1/00/85/1008555.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_1008555
loop_
_publ_author_name
'Amador, U'
'Senaris, M A'
'Moran, E'
'Alario-Franco, M A'
'Vegas, A'
'Martinez-Ripoll, M'
'Ibanez, J'
_publ_section_title
;
(CaBaLa)~3~(Cu~3-y~M~y~)O~7-x~ (M=Al, Pt) single crystals
;
_journal_coden_ASTM EJSCE5
_journal_name_full
;
European Journal of Solid State Inorganic Chemistry
;
_journal_page_first 611
_journal_page_last 624
_journal_volume 28
_journal_year 1991
_chemical_formula_structural '(Ca0.49 Ba La1.51) Cu2.80 Pt0.20 O6.48'
_chemical_formula_sum 'Ba Ca0.49 Cu2.8 La1.51 O6.48 Pt0.2'
_chemical_name_systematic
;
Calcium barium lanthanum copper platinum oxide (0.5/1/1.5/2.8/0.2/6.5)
;
_space_group_IT_number 123
_symmetry_cell_setting tetragonal
_symmetry_Int_Tables_number 123
_symmetry_space_group_name_Hall '-P 4 2'
_symmetry_space_group_name_H-M 'P 4/m m m'
_cell_angle_alpha 90
_cell_angle_beta 90
_cell_angle_gamma 90
_cell_formula_units_Z 1
_cell_length_a 3.891(1)
_cell_length_b 3.891(1)
_cell_length_c 11.675(5)
_cell_volume 176.8
_refine_ls_R_factor_all 0.075
_cod_original_formula_sum 'Ba Ca.49 Cu2.8 La1.51 O6.48 Pt.2'
_cod_database_code 1008555
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
-x,-y,z
-x,y,z
x,-y,z
-y,x,z
y,-x,z
y,x,z
-y,-x,z
-x,-y,-z
x,y,-z
x,-y,-z
-x,y,-z
y,-x,-z
-y,x,-z
-y,-x,-z
y,x,-z
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_symmetry_multiplicity
_atom_site_Wyckoff_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
_atom_site_attached_hydrogens
_atom_site_calc_flag
Cu1 Cu2+ 1 a 0. 0. 0. 0.9 0 d
Pt1 Pt2+ 1 a 0. 0. 0. 0.1 0 d
Cu2 Cu2+ 2 g 0. 0. 0.35 0.95 0 d
Pt2 Pt2+ 2 g 0. 0. 0.35 0.05 0 d
Ca1 Ca2+ 1 d 0.5 0.5 0.5 0.25 0 d
La1 La3+ 1 d 0.5 0.5 0.5 0.75 0 d
Ba1 Ba2+ 2 h 0.5 0.5 0.184 0.5 0 d
La2 La3+ 2 h 0.5 0.5 0.184 0.38 0 d
Ca2 Ca2+ 2 h 0.5 0.5 0.184 0.12 0 d
O1 O2- 2 g 0. 0. 0.163 0.89 0 d
O2 O2- 4 i 0. 0.5 0.365 1. 0 d
O3 O2- 2 f 0. 0.5 0. 0.348 0 d
loop_
_atom_type_symbol
_atom_type_oxidation_number
Cu2+ 1.804
Pt2+ 2.000
Ca2+ 2.000
La3+ 3.000
Ba2+ 2.000
O2- -2.000
|
1008556.cif | #------------------------------------------------------------------------------
#$Date: 2015-01-27 21:58:39 +0200 (Tue, 27 Jan 2015) $
#$Revision: 130149 $
#$URL: svn://www.crystallography.net/cod/cif/1/00/85/1008556.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_1008556
loop_
_publ_author_name
'Anne, M'
'Fruchart, D'
'Derdour, S'
'Tinet, D'
_publ_section_title
;
Structure of D~1.65~ Mo O~3~ by neutron diffraction
;
_journal_coden_ASTM JOPQAG
_journal_name_full 'Journal de Physique (Paris)'
_journal_page_first 505
_journal_page_last 509
_journal_paper_doi 10.1051/jphys:01988004903050500
_journal_volume 49
_journal_year 1988
_chemical_formula_structural 'D1.64 Mo O3'
_chemical_formula_sum 'D1.64 Mo O3'
_chemical_name_systematic 'Deuterium molybdenum oxide (1.6/1/3)'
_space_group_IT_number 12
_symmetry_cell_setting monoclinic
_symmetry_Int_Tables_number 12
_symmetry_space_group_name_Hall '-C 2y'
_symmetry_space_group_name_H-M 'C 1 2/m 1'
_cell_angle_alpha 90
_cell_angle_beta 93.99(2)
_cell_angle_gamma 90
_cell_formula_units_Z 4
_cell_length_a 13.986(6)
_cell_length_b 3.780(1)
_cell_length_c 4.065(1)
_cell_volume 214.4
_refine_ls_R_factor_all 0.148
_cod_database_code 1008556
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
x,-y,z
-x,-y,-z
-x,y,-z
1/2+x,1/2+y,z
1/2+x,1/2-y,z
1/2-x,1/2-y,-z
1/2-x,1/2+y,-z
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_symmetry_multiplicity
_atom_site_Wyckoff_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
_atom_site_attached_hydrogens
_atom_site_calc_flag
Mo1 Mo4+ 4 i 0.106(2) 0. 0.265(5) 1. 0 d
O1 O2- 4 i 0.249(1) 0. 0.299(3) 1. 0 d
O2 O2- 4 i 0.614(1) 0. 0.275(7) 1. 0 d
O3 O2- 4 i 0.917(1) 0. 0.233(4) 1. 0 d
D1 D1+ 8 j 0.242(3) 0.32(1) 0.914(5) 0.82(7) 0 d
loop_
_atom_type_symbol
_atom_type_oxidation_number
Mo4+ 4.350
O2- -2.000
D1+ 1.000
|
1008557.cif | #------------------------------------------------------------------------------
#$Date: 2016-02-18 17:37:37 +0200 (Thu, 18 Feb 2016) $
#$Revision: 176729 $
#$URL: svn://www.crystallography.net/cod/cif/1/00/85/1008557.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_1008557
loop_
_publ_author_name
'Isnard, O'
'Miraglia, S'
'Soubeyroux, J L'
'Fruchart, D'
_publ_section_title
;
Nitrogen gas pressure synthesis and neutron diffraction study of
R~2~Fe~17~N~3~ with R=Ce and Nd
;
_journal_coden_ASTM JALCEU
_journal_name_full 'Journal of Alloys Compd.'
_journal_page_first 129
_journal_page_last 135
_journal_paper_doi 10.1016/0925-8388(92)90189-G
_journal_volume 190
_journal_year 1992
_chemical_formula_structural 'Ce2 Fe17 N3'
_chemical_formula_sum 'Ce2 Fe17 N3'
_chemical_name_systematic 'Cerium iron nitride (2/17/3)'
_space_group_IT_number 166
_symmetry_cell_setting trigonal
_symmetry_space_group_name_Hall '-R 3 2"'
_symmetry_space_group_name_H-M 'R -3 m :H'
_cell_angle_alpha 90
_cell_angle_beta 90
_cell_angle_gamma 120
_cell_formula_units_Z 3
_cell_length_a 8.727(1)
_cell_length_b 8.727(1)
_cell_length_c 12.687(1)
_cell_volume 836.8
_refine_ls_R_factor_all 0.0157
_cod_original_sg_symbol_H-M 'R -3 m H'
_cod_database_code 1008557
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
-y,x-y,z
y-x,-x,z
-y,-x,z
x,x-y,z
y-x,y,z
-x,-y,-z
y,y-x,-z
x-y,x,-z
y,x,-z
-x,y-x,-z
x-y,-y,-z
1/3+x,2/3+y,2/3+z
2/3+x,1/3+y,1/3+z
1/3-y,2/3+x-y,2/3+z
2/3-y,1/3+x-y,1/3+z
1/3-x+y,2/3-x,2/3+z
2/3-x+y,1/3-x,1/3+z
1/3-y,2/3-x,2/3+z
2/3-y,1/3-x,1/3+z
1/3+x,2/3+x-y,2/3+z
2/3+x,1/3+x-y,1/3+z
1/3-x+y,2/3+y,2/3+z
2/3-x+y,1/3+y,1/3+z
1/3-x,2/3-y,2/3-z
2/3-x,1/3-y,1/3-z
1/3+y,2/3-x+y,2/3-z
2/3+y,1/3-x+y,1/3-z
1/3+x-y,2/3+x,2/3-z
2/3+x-y,1/3+x,1/3-z
1/3+y,2/3+x,2/3-z
2/3+y,1/3+x,1/3-z
1/3-x,2/3-x+y,2/3-z
2/3-x,1/3-x+y,1/3-z
1/3+x-y,2/3-y,2/3-z
2/3+x-y,1/3-y,1/3-z
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_symmetry_multiplicity
_atom_site_Wyckoff_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
_atom_site_attached_hydrogens
_atom_site_calc_flag
Ce1 Ce0 6 c 0. 0. 0.3408(24) 1. 0 d
Fe1 Fe0 6 c 0. 0. 0.0973(8) 1. 0 d
Fe2 Fe0 9 d 0.5 0. 0.5 1. 0 d
Fe3 Fe0 18 f 0.2818(7) 0. 0. 1. 0 d
Fe4 Fe0 18 h 0.5043(4) 0.4957(4) 0.1537(5) 1. 0 d
N1 N0 9 e 0.5 0. 0. 1. 0 d
loop_
_atom_type_symbol
_atom_type_oxidation_number
Ce0 0.000
Fe0 0.000
N0 0.000
|
1008558.cif | #------------------------------------------------------------------------------
#$Date: 2016-02-18 17:37:37 +0200 (Thu, 18 Feb 2016) $
#$Revision: 176729 $
#$URL: svn://www.crystallography.net/cod/cif/1/00/85/1008558.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_1008558
loop_
_publ_author_name
'Isnard, O'
'Miraglia, S'
'Soubeyroux, J L'
'Fruchart, D'
_publ_section_title
;
Nitrogen gas pressure synthesis and neutron diffraction study of
R~2~Fe~17~N~3~ with R=Ce and Nd
;
_journal_coden_ASTM JALCEU
_journal_name_full 'Journal of Alloys Compd.'
_journal_page_first 129
_journal_page_last 135
_journal_paper_doi 10.1016/0925-8388(92)90189-G
_journal_volume 190
_journal_year 1992
_chemical_formula_structural 'Ce2 Fe17 N3'
_chemical_formula_sum 'Ce2 Fe17 N3'
_chemical_name_systematic 'Cerium iron nitride (2/17/3)'
_space_group_IT_number 166
_symmetry_cell_setting trigonal
_symmetry_space_group_name_Hall '-R 3 2"'
_symmetry_space_group_name_H-M 'R -3 m :H'
_cell_angle_alpha 90
_cell_angle_beta 90
_cell_angle_gamma 120
_cell_formula_units_Z 3
_cell_length_a 8.737(1)
_cell_length_b 8.737(1)
_cell_length_c 12.702(1)
_cell_volume 839.7
_refine_ls_R_factor_all 0.0304
_cod_original_sg_symbol_H-M 'R -3 m H'
_cod_database_code 1008558
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
-y,x-y,z
y-x,-x,z
-y,-x,z
x,x-y,z
y-x,y,z
-x,-y,-z
y,y-x,-z
x-y,x,-z
y,x,-z
-x,y-x,-z
x-y,-y,-z
1/3+x,2/3+y,2/3+z
2/3+x,1/3+y,1/3+z
1/3-y,2/3+x-y,2/3+z
2/3-y,1/3+x-y,1/3+z
1/3-x+y,2/3-x,2/3+z
2/3-x+y,1/3-x,1/3+z
1/3-y,2/3-x,2/3+z
2/3-y,1/3-x,1/3+z
1/3+x,2/3+x-y,2/3+z
2/3+x,1/3+x-y,1/3+z
1/3-x+y,2/3+y,2/3+z
2/3-x+y,1/3+y,1/3+z
1/3-x,2/3-y,2/3-z
2/3-x,1/3-y,1/3-z
1/3+y,2/3-x+y,2/3-z
2/3+y,1/3-x+y,1/3-z
1/3+x-y,2/3+x,2/3-z
2/3+x-y,1/3+x,1/3-z
1/3+y,2/3+x,2/3-z
2/3+y,1/3+x,1/3-z
1/3-x,2/3-x+y,2/3-z
2/3-x,1/3-x+y,1/3-z
1/3+x-y,2/3-y,2/3-z
2/3+x-y,1/3-y,1/3-z
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_symmetry_multiplicity
_atom_site_Wyckoff_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
_atom_site_attached_hydrogens
_atom_site_calc_flag
Ce1 Ce0 6 c 0. 0. 0.3425(25) 1. 0 d
Fe1 Fe0 6 c 0. 0. 0.0963(8) 1. 0 d
Fe2 Fe0 9 d 0.5 0. 0.5 1. 0 d
Fe3 Fe0 18 f 0.2793(6) 0. 0. 1. 0 d
Fe4 Fe0 18 h 0.5049(4) 0.4951(4) 0.1537(5) 1. 0 d
N1 N0 9 e 0.5 0. 0. 1. 0 d
loop_
_atom_type_symbol
_atom_type_oxidation_number
Ce0 0.000
Fe0 0.000
N0 0.000
|
1008559.cif | #------------------------------------------------------------------------------
#$Date: 2016-02-18 17:37:37 +0200 (Thu, 18 Feb 2016) $
#$Revision: 176729 $
#$URL: svn://www.crystallography.net/cod/cif/1/00/85/1008559.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_1008559
loop_
_publ_author_name
'Isnard, O'
'Miraglia, S'
'Soubeyroux, J L'
'Fruchart, D'
_publ_section_title
;
Nitrogen gas pressure synthesis and neutron diffraction study of
R~2~Fe~17~N~3~ with R=Ce and Nd
;
_journal_coden_ASTM JALCEU
_journal_name_full 'Journal of Alloys Compd.'
_journal_page_first 129
_journal_page_last 135
_journal_paper_doi 10.1016/0925-8388(92)90189-G
_journal_volume 190
_journal_year 1992
_chemical_formula_structural 'Nd2 Fe17 N3'
_chemical_formula_sum 'Fe17 N3 Nd2'
_chemical_name_systematic 'Neodymium iron nitride (2/17/3)'
_space_group_IT_number 166
_symmetry_cell_setting trigonal
_symmetry_space_group_name_Hall '-R 3 2"'
_symmetry_space_group_name_H-M 'R -3 m :H'
_cell_angle_alpha 90
_cell_angle_beta 90
_cell_angle_gamma 120
_cell_formula_units_Z 3
_cell_length_a 8.750(1)
_cell_length_b 8.750(1)
_cell_length_c 12.626(1)
_cell_volume 837.2
_refine_ls_R_factor_all 0.016
_cod_original_sg_symbol_H-M 'R -3 m H'
_cod_database_code 1008559
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
-y,x-y,z
y-x,-x,z
-y,-x,z
x,x-y,z
y-x,y,z
-x,-y,-z
y,y-x,-z
x-y,x,-z
y,x,-z
-x,y-x,-z
x-y,-y,-z
1/3+x,2/3+y,2/3+z
2/3+x,1/3+y,1/3+z
1/3-y,2/3+x-y,2/3+z
2/3-y,1/3+x-y,1/3+z
1/3-x+y,2/3-x,2/3+z
2/3-x+y,1/3-x,1/3+z
1/3-y,2/3-x,2/3+z
2/3-y,1/3-x,1/3+z
1/3+x,2/3+x-y,2/3+z
2/3+x,1/3+x-y,1/3+z
1/3-x+y,2/3+y,2/3+z
2/3-x+y,1/3+y,1/3+z
1/3-x,2/3-y,2/3-z
2/3-x,1/3-y,1/3-z
1/3+y,2/3-x+y,2/3-z
2/3+y,1/3-x+y,1/3-z
1/3+x-y,2/3+x,2/3-z
2/3+x-y,1/3+x,1/3-z
1/3+y,2/3+x,2/3-z
2/3+y,1/3+x,1/3-z
1/3-x,2/3-x+y,2/3-z
2/3-x,1/3-x+y,1/3-z
1/3+x-y,2/3-y,2/3-z
2/3+x-y,1/3-y,1/3-z
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_symmetry_multiplicity
_atom_site_Wyckoff_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
_atom_site_attached_hydrogens
_atom_site_calc_flag
Nd1 Nd0 6 c 0. 0. 0.3409(7) 1. 0 d
Fe1 Fe0 6 c 0. 0. 0.0941(4) 1. 0 d
Fe2 Fe0 9 d 0.5 0. 0.5 1. 0 d
Fe3 Fe0 18 f 0.2821(3) 0. 0. 1. 0 d
Fe4 Fe0 18 h 0.5056(2) 0.4944(2) 0.1526(2) 1. 0 d
N1 N0 9 e 0.5 0. 0. 1. 0 d
loop_
_atom_type_symbol
_atom_type_oxidation_number
Nd0 0.000
Fe0 0.000
N0 0.000
|
1008560.cif | #------------------------------------------------------------------------------
#$Date: 2016-02-18 17:37:37 +0200 (Thu, 18 Feb 2016) $
#$Revision: 176729 $
#$URL: svn://www.crystallography.net/cod/cif/1/00/85/1008560.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_1008560
loop_
_publ_author_name
'Isnard, O'
'Miraglia, S'
'Soubeyroux, J L'
'Fruchart, D'
_publ_section_title
;
Nitrogen gas pressure synthesis and neutron diffraction study of
R~2~Fe~17~N~3~ with R=Ce and Nd
;
_journal_coden_ASTM JALCEU
_journal_name_full 'Journal of Alloys Compd.'
_journal_page_first 129
_journal_page_last 135
_journal_paper_doi 10.1016/0925-8388(92)90189-G
_journal_volume 190
_journal_year 1992
_chemical_formula_structural 'Nd2 Fe17 N3'
_chemical_formula_sum 'Fe17 N3 Nd2'
_chemical_name_systematic 'Neodymium iron nitride (2/17/3)'
_space_group_IT_number 166
_symmetry_cell_setting trigonal
_symmetry_space_group_name_Hall '-R 3 2"'
_symmetry_space_group_name_H-M 'R -3 m :H'
_cell_angle_alpha 90
_cell_angle_beta 90
_cell_angle_gamma 120
_cell_formula_units_Z 3
_cell_length_a 8.786(1)
_cell_length_b 8.786(1)
_cell_length_c 12.626(1)
_cell_volume 844.1
_refine_ls_R_factor_all 0.0124
_cod_original_sg_symbol_H-M 'R -3 m H'
_cod_database_code 1008560
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
-y,x-y,z
y-x,-x,z
-y,-x,z
x,x-y,z
y-x,y,z
-x,-y,-z
y,y-x,-z
x-y,x,-z
y,x,-z
-x,y-x,-z
x-y,-y,-z
1/3+x,2/3+y,2/3+z
2/3+x,1/3+y,1/3+z
1/3-y,2/3+x-y,2/3+z
2/3-y,1/3+x-y,1/3+z
1/3-x+y,2/3-x,2/3+z
2/3-x+y,1/3-x,1/3+z
1/3-y,2/3-x,2/3+z
2/3-y,1/3-x,1/3+z
1/3+x,2/3+x-y,2/3+z
2/3+x,1/3+x-y,1/3+z
1/3-x+y,2/3+y,2/3+z
2/3-x+y,1/3+y,1/3+z
1/3-x,2/3-y,2/3-z
2/3-x,1/3-y,1/3-z
1/3+y,2/3-x+y,2/3-z
2/3+y,1/3-x+y,1/3-z
1/3+x-y,2/3+x,2/3-z
2/3+x-y,1/3+x,1/3-z
1/3+y,2/3+x,2/3-z
2/3+y,1/3+x,1/3-z
1/3-x,2/3-x+y,2/3-z
2/3-x,1/3-x+y,1/3-z
1/3+x-y,2/3-y,2/3-z
2/3+x-y,1/3-y,1/3-z
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_symmetry_multiplicity
_atom_site_Wyckoff_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
_atom_site_attached_hydrogens
_atom_site_calc_flag
Nd1 Nd0 6 c 0. 0. 0.3437(5) 1. 0 d
Fe1 Fe0 6 c 0. 0. 0.0922(3) 1. 0 d
Fe2 Fe0 9 d 0.5 0. 0.5 1. 0 d
Fe3 Fe0 18 f 0.2814(2) 0. 0. 1. 0 d
Fe4 Fe0 18 h 0.5057(1) 0.4943(1) 0.1531(3) 1. 0 d
N1 N0 9 e 0.5 0. 0. 1. 0 d
loop_
_atom_type_symbol
_atom_type_oxidation_number
Nd0 0.000
Fe0 0.000
N0 0.000
|
1008561.cif | #------------------------------------------------------------------------------
#$Date: 2023-04-06 15:31:51 +0300 (Thu, 06 Apr 2023) $
#$Revision: 282478 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/00/85/1008561.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_1008561
loop_
_publ_author_name
'Bonnet, B.'
'Strobel, P.'
'Pernet, M.'
'Gondrand, M.'
'Gros, Y.'
'Mouget, C.'
'Chabre, Y.'
_publ_section_title
;
Structural aspects of lithium insertion into \g-Fe~2~O~3~
;
_journal_coden_ASTM MSFOEP
_journal_name_full 'Materials Science Forum'
_journal_page_first 345
_journal_page_last 350
_journal_paper_doi 10.4028/www.scientific.net/MSF.91-93.345
_journal_volume 91-93
_journal_year 1992
_chemical_formula_structural 'Li0.87 Fe2 O3'
_chemical_formula_sum 'Fe2 Li0.87 O3'
_chemical_name_systematic 'Lithium iron oxide (0.9/2/3)'
_space_group_IT_number 227
_symmetry_cell_setting cubic
_symmetry_space_group_name_Hall '-F 4vw 2vw 3'
_symmetry_space_group_name_H-M 'F d -3 m :2'
_cell_angle_alpha 90
_cell_angle_beta 90
_cell_angle_gamma 90
_cell_formula_units_Z 2
_cell_length_a 8.4318
_cell_length_b 8.4318
_cell_length_c 8.4318
_cell_volume 599.5
_database_code_amcsd 0016452
_refine_ls_R_factor_all 0.0565
_cod_original_sg_symbol_H-M 'F d -3 m Z'
_cod_original_formula_sum 'Fe2 Li.87 O3'
_cod_database_code 1008561
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
x,1/4-y,1/4-z
1/4-x,y,1/4-z
1/4-x,1/4-y,z
y,z,x
1/4-y,1/4-z,x
y,1/4-z,1/4-x
1/4-y,z,1/4-x
z,x,y
1/4-z,x,1/4-y
1/4-z,1/4-x,y
z,1/4-x,1/4-y
x,z,y
x,1/4-z,1/4-y
1/4-x,1/4-z,y
1/4-x,z,1/4-y
y,x,z
1/4-y,x,1/4-z
y,1/4-x,1/4-z
1/4-y,1/4-x,z
z,y,x
1/4-z,1/4-y,x
1/4-z,y,1/4-x
z,1/4-y,1/4-x
-x,-y,-z
-x,3/4+y,3/4+z
3/4+x,-y,3/4+z
3/4+x,3/4+y,-z
-y,-z,-x
3/4+y,3/4+z,-x
-y,3/4+z,3/4+x
3/4+y,-z,3/4+x
-z,-x,-y
3/4+z,-x,3/4+y
3/4+z,3/4+x,-y
-z,3/4+x,3/4+y
-x,-z,-y
-x,3/4+z,3/4+y
3/4+x,3/4+z,-y
3/4+x,-z,3/4+y
-y,-x,-z
3/4+y,-x,3/4+z
-y,3/4+x,3/4+z
3/4+y,3/4+x,-z
-z,-y,-x
3/4+z,3/4+y,-x
3/4+z,-y,3/4+x
-z,3/4+y,3/4+x
x,1/2+y,1/2+z
1/2+x,y,1/2+z
1/2+x,1/2+y,z
x,3/4-y,3/4-z
1/2+x,1/4-y,3/4-z
1/2+x,3/4-y,1/4-z
1/4-x,1/2+y,3/4-z
3/4-x,y,3/4-z
3/4-x,1/2+y,1/4-z
1/4-x,3/4-y,1/2+z
3/4-x,1/4-y,1/2+z
3/4-x,3/4-y,z
y,1/2+z,1/2+x
1/2+y,z,1/2+x
1/2+y,1/2+z,x
1/4-y,3/4-z,1/2+x
3/4-y,1/4-z,1/2+x
3/4-y,3/4-z,x
y,3/4-z,3/4-x
1/2+y,1/4-z,3/4-x
1/2+y,3/4-z,1/4-x
1/4-y,1/2+z,3/4-x
3/4-y,z,3/4-x
3/4-y,1/2+z,1/4-x
z,1/2+x,1/2+y
1/2+z,x,1/2+y
1/2+z,1/2+x,y
1/4-z,1/2+x,3/4-y
3/4-z,x,3/4-y
3/4-z,1/2+x,1/4-y
1/4-z,3/4-x,1/2+y
3/4-z,1/4-x,1/2+y
3/4-z,3/4-x,y
z,3/4-x,3/4-y
1/2+z,1/4-x,3/4-y
1/2+z,3/4-x,1/4-y
x,1/2+z,1/2+y
1/2+x,z,1/2+y
1/2+x,1/2+z,y
x,3/4-z,3/4-y
1/2+x,1/4-z,3/4-y
1/2+x,3/4-z,1/4-y
1/4-x,3/4-z,1/2+y
3/4-x,1/4-z,1/2+y
3/4-x,3/4-z,y
1/4-x,1/2+z,3/4-y
3/4-x,z,3/4-y
3/4-x,1/2+z,1/4-y
y,1/2+x,1/2+z
1/2+y,x,1/2+z
1/2+y,1/2+x,z
1/4-y,1/2+x,3/4-z
3/4-y,x,3/4-z
3/4-y,1/2+x,1/4-z
y,3/4-x,3/4-z
1/2+y,1/4-x,3/4-z
1/2+y,3/4-x,1/4-z
1/4-y,3/4-x,1/2+z
3/4-y,1/4-x,1/2+z
3/4-y,3/4-x,z
z,1/2+y,1/2+x
1/2+z,y,1/2+x
1/2+z,1/2+y,x
1/4-z,3/4-y,1/2+x
3/4-z,1/4-y,1/2+x
3/4-z,3/4-y,x
1/4-z,1/2+y,3/4-x
3/4-z,y,3/4-x
3/4-z,1/2+y,1/4-x
z,3/4-y,3/4-x
1/2+z,1/4-y,3/4-x
1/2+z,3/4-y,1/4-x
-x,1/2-y,1/2-z
1/2-x,-y,1/2-z
1/2-x,1/2-y,-z
-x,1/4+y,1/4+z
1/2-x,3/4+y,1/4+z
1/2-x,1/4+y,3/4+z
3/4+x,1/2-y,1/4+z
1/4+x,-y,1/4+z
1/4+x,1/2-y,3/4+z
3/4+x,1/4+y,1/2-z
1/4+x,3/4+y,1/2-z
1/4+x,1/4+y,-z
-y,1/2-z,1/2-x
1/2-y,-z,1/2-x
1/2-y,1/2-z,-x
3/4+y,1/4+z,1/2-x
1/4+y,3/4+z,1/2-x
1/4+y,1/4+z,-x
-y,1/4+z,1/4+x
1/2-y,3/4+z,1/4+x
1/2-y,1/4+z,3/4+x
3/4+y,1/2-z,1/4+x
1/4+y,-z,1/4+x
1/4+y,1/2-z,3/4+x
-z,1/2-x,1/2-y
1/2-z,-x,1/2-y
1/2-z,1/2-x,-y
3/4+z,1/2-x,1/4+y
1/4+z,-x,1/4+y
1/4+z,1/2-x,3/4+y
3/4+z,1/4+x,1/2-y
1/4+z,3/4+x,1/2-y
1/4+z,1/4+x,-y
-z,1/4+x,1/4+y
1/2-z,3/4+x,1/4+y
1/2-z,1/4+x,3/4+y
-x,1/2-z,1/2-y
1/2-x,-z,1/2-y
1/2-x,1/2-z,-y
-x,1/4+z,1/4+y
1/2-x,3/4+z,1/4+y
1/2-x,1/4+z,3/4+y
3/4+x,1/4+z,1/2-y
1/4+x,3/4+z,1/2-y
1/4+x,1/4+z,-y
3/4+x,1/2-z,1/4+y
1/4+x,-z,1/4+y
1/4+x,1/2-z,3/4+y
-y,1/2-x,1/2-z
1/2-y,-x,1/2-z
1/2-y,1/2-x,-z
3/4+y,1/2-x,1/4+z
1/4+y,-x,1/4+z
1/4+y,1/2-x,3/4+z
-y,1/4+x,1/4+z
1/2-y,3/4+x,1/4+z
1/2-y,1/4+x,3/4+z
3/4+y,1/4+x,1/2-z
1/4+y,3/4+x,1/2-z
1/4+y,1/4+x,-z
-z,1/2-y,1/2-x
1/2-z,-y,1/2-x
1/2-z,1/2-y,-x
3/4+z,1/4+y,1/2-x
1/4+z,3/4+y,1/2-x
1/4+z,1/4+y,-x
3/4+z,1/2-y,1/4+x
1/4+z,-y,1/4+x
1/4+z,1/2-y,3/4+x
-z,1/4+y,1/4+x
1/2-z,3/4+y,1/4+x
1/2-z,1/4+y,3/4+x
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_symmetry_multiplicity
_atom_site_Wyckoff_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
_atom_site_attached_hydrogens
_atom_site_calc_flag
Fe1 Fe3+ 16 d 0.5 0.5 0.5 0.1676 0 d
Li1 Li1+ 16 d 0.5 0.5 0.5 0.0199 0 d
Fe2 Fe3+ 16 c 0. 0. 0. 0.069 0 d
Li2 Li1+ 16 c 0. 0. 0. 0.0888 0 d
Fe3 Fe3+ 8 a 0.125 0.125 0.125 0.0269 0 d
O1 O2- 32 e -1. -1. -1. 0.1875 0 dum
loop_
_atom_type_symbol
_atom_type_oxidation_number
Fe3+ 2.565
Li1+ 1.000
O2- -2.000
loop_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 AMCSD 0016452
|
1008562.cif | #------------------------------------------------------------------------------
#$Date: 2016-02-14 16:26:36 +0200 (Sun, 14 Feb 2016) $
#$Revision: 176435 $
#$URL: svn://www.crystallography.net/cod/cif/1/00/85/1008562.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_1008562
loop_
_publ_author_name
'Ruchaud, N'
'Grannec, J'
'Hagenmuller, P'
'Soubeyroux, J L'
_publ_section_title
;
A neutron diffraction study of the anion-excess cubic ReO~3~-type
derived phase Fe~0.80~Zr~0.20~F~3.20~
;
_journal_coden_ASTM JALCEU
_journal_name_full 'Journal of Alloys Compd.'
_journal_page_first 263
_journal_page_last 270
_journal_paper_doi 10.1016/0925-8388(92)90750-4
_journal_volume 183
_journal_year 1992
_chemical_formula_structural '(Fe0.8 Zr0.2) F3.2'
_chemical_formula_sum 'F3.2 Fe0.8 Zr0.2'
_chemical_name_systematic 'Iron zirconium fluoride (0.8/0.2/3.2)'
_space_group_IT_number 221
_symmetry_cell_setting cubic
_symmetry_Int_Tables_number 221
_symmetry_space_group_name_Hall '-P 4 2 3'
_symmetry_space_group_name_H-M 'P m -3 m'
_cell_angle_alpha 90
_cell_angle_beta 90
_cell_angle_gamma 90
_cell_formula_units_Z 1
_cell_length_a 3.8413(4)
_cell_length_b 3.8413(4)
_cell_length_c 3.8413(4)
_cell_volume 56.7
_refine_ls_R_factor_all 0.017
_cod_original_formula_sum 'F3.2 Fe.8 Zr.2'
_cod_database_code 1008562
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
y,z,x
z,x,y
x,z,y
y,x,z
z,y,x
x,-y,-z
y,-z,-x
z,-x,-y
x,-z,-y
y,-x,-z
z,-y,-x
-x,y,-z
-y,z,-x
-z,x,-y
-x,z,-y
-y,x,-z
-z,y,-x
-x,-y,z
-y,-z,x
-z,-x,y
-x,-z,y
-y,-x,z
-z,-y,x
-x,-y,-z
-y,-z,-x
-z,-x,-y
-x,-z,-y
-y,-x,-z
-z,-y,-x
-x,y,z
-y,z,x
-z,x,y
-x,z,y
-y,x,z
-z,y,x
x,-y,z
y,-z,x
z,-x,y
x,-z,y
y,-x,z
z,-y,x
x,y,-z
y,z,-x
z,x,-y
x,z,-y
y,x,-z
z,y,-x
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_symmetry_multiplicity
_atom_site_Wyckoff_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
_atom_site_attached_hydrogens
_atom_site_calc_flag
Fe1 Fe3+ 6 e 0. 0. 0.024(5) 0.1333 0 d
Zr1 Zr4+ 6 e 0. 0. 0.024(5) 0.0333 0 d
F1 F1- 12 j 0.5 0.045(1) 0.045(1) 0.2358(42) 0 d
F2 F1- 24 l 0.5 0.28(2) 0.15(2) 0.0154(21) 0 d
loop_
_atom_type_symbol
_atom_type_oxidation_number
Fe3+ 3.000
Zr4+ 4.000
F1- -1.000
|
1008563.cif | #------------------------------------------------------------------------------
#$Date: 2015-01-27 21:58:39 +0200 (Tue, 27 Jan 2015) $
#$Revision: 130149 $
#$URL: svn://www.crystallography.net/cod/cif/1/00/85/1008563.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_1008563
loop_
_publ_author_name
'Pontonnier, L'
'Miraglia, S'
'Fruchart, D'
'Soubeyroux, J L'
'Baudry, A'
'Boyer, P'
_publ_section_title
;
Structural study of hyperstoichiometric alloys ZrMn~2+x~ and their
hydrides
;
_journal_coden_ASTM JALCEU
_journal_name_full 'Journal of Alloys Compd.'
_journal_page_first 241
_journal_page_last 248
_journal_paper_doi 10.1016/0925-8388(92)90010-7
_journal_volume 186
_journal_year 1992
_chemical_formula_analytical 'Zr0.95 Hf0.05 Mn2 D3.26'
_chemical_formula_structural 'Zr Mn2 D3.054'
_chemical_formula_sum 'D3.054 Mn2 Zr'
_chemical_name_systematic 'Zirconium manganese deuteride (1/2/3)'
_space_group_IT_number 194
_symmetry_cell_setting hexagonal
_symmetry_Int_Tables_number 194
_symmetry_space_group_name_Hall '-P 6c 2c'
_symmetry_space_group_name_H-M 'P 63/m m c'
_cell_angle_alpha 90
_cell_angle_beta 90
_cell_angle_gamma 120
_cell_formula_units_Z 4
_cell_length_a 5.4055(9)
_cell_length_b 5.4055(9)
_cell_length_c 8.7964(7)
_cell_volume 222.6
_refine_ls_R_factor_all 0.057
_cod_database_code 1008563
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
-y,x-y,z
y-x,-x,z
-y,-x,z
y-x,y,z
x,x-y,z
-x,-y,-z
y,y-x,-z
x-y,x,-z
y,x,-z
x-y,-y,-z
-x,y-x,-z
-x,-y,1/2+z
y,y-x,1/2+z
x-y,x,1/2+z
y,x,1/2+z
x-y,-y,1/2+z
-x,y-x,1/2+z
x,y,1/2-z
-y,x-y,1/2-z
y-x,-x,1/2-z
-y,-x,1/2-z
y-x,y,1/2-z
x,x-y,1/2-z
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_symmetry_multiplicity
_atom_site_Wyckoff_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
_atom_site_attached_hydrogens
_atom_site_calc_flag
Zr1 Zr0 4 f 0.3333 0.6667 0.0629(6) 1. 0 d
Mn1 Mn0 2 a 0. 0. 0. 1. 0 d
Mn2 Mn0 6 h 0.8366(12) 0.6732(24) 0.25 1. 0 d
D1 D0 24 l 0.0398(13) 0.3249(16) 0.5647(9) 0.211(8) 0 d
D2 D0 12 k 0.4594 0.9188 0.6261 0.372(6) 0 d
D3 D0 6 h 0.466(3) 0.932(6) 0.25 0.369(3) 0 d
D4 D0 6 h 0.2021(30) 0.4042(60) 0.25 0.079(3) 0 d
loop_
_atom_type_symbol
_atom_type_oxidation_number
Zr0 0.000
Mn0 0.000
D0 0.000
|
1008564.cif | #------------------------------------------------------------------------------
#$Date: 2016-02-14 16:26:36 +0200 (Sun, 14 Feb 2016) $
#$Revision: 176435 $
#$URL: svn://www.crystallography.net/cod/cif/1/00/85/1008564.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_1008564
loop_
_publ_author_name
'Pontonnier, L'
'Miraglia, S'
'Fruchart, D'
'Soubeyroux, J L'
'Baudry, A'
'Boyer, P'
_publ_section_title
;
Structural study of hyperstoichiometric alloys ZrMn~2+x~ and their
hydrides
;
_journal_coden_ASTM JALCEU
_journal_name_full 'Journal of Alloys Compd.'
_journal_page_first 241
_journal_page_last 248
_journal_paper_doi 10.1016/0925-8388(92)90010-7
_journal_volume 186
_journal_year 1992
_chemical_formula_analytical 'Zr0.95 Hf0.05 Mn2.5 D3.25'
_chemical_formula_structural 'Zr0.85 Mn2.15 D2.332'
_chemical_formula_sum 'D2.332 Mn2.15 Zr0.85'
_chemical_name_systematic 'Zirconium manganese deuteride (0.9/2.2/2.3)'
_space_group_IT_number 194
_symmetry_cell_setting hexagonal
_symmetry_Int_Tables_number 194
_symmetry_space_group_name_Hall '-P 6c 2c'
_symmetry_space_group_name_H-M 'P 63/m m c'
_cell_angle_alpha 90
_cell_angle_beta 90
_cell_angle_gamma 120
_cell_formula_units_Z 4
_cell_length_a 5.3889(10)
_cell_length_b 5.3889(10)
_cell_length_c 8.7660(11)
_cell_volume 220.5
_refine_ls_R_factor_all 0.06
_cod_original_formula_sum 'D2.332 Mn2.15 Zr.85'
_cod_database_code 1008564
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
-y,x-y,z
y-x,-x,z
-y,-x,z
y-x,y,z
x,x-y,z
-x,-y,-z
y,y-x,-z
x-y,x,-z
y,x,-z
x-y,-y,-z
-x,y-x,-z
-x,-y,1/2+z
y,y-x,1/2+z
x-y,x,1/2+z
y,x,1/2+z
x-y,-y,1/2+z
-x,y-x,1/2+z
x,y,1/2-z
-y,x-y,1/2-z
y-x,-x,1/2-z
-y,-x,1/2-z
y-x,y,1/2-z
x,x-y,1/2-z
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_symmetry_multiplicity
_atom_site_Wyckoff_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
_atom_site_attached_hydrogens
_atom_site_calc_flag
Zr1 Zr0 4 f 0.3333 0.6667 0.0637(9) 0.85 0 d
Mn1 Mn0 4 f 0.3333 0.6667 0.0637(9) 0.15 0 d
Mn2 Mn0 2 a 0. 0. 0. 1. 0 d
Mn3 Mn0 6 h 0.8369(10) 0.6738(20) 0.25 1. 0 d
D1 D0 24 l 0.0506(20) 0.3477(25) 0.5662(13) 0.164(2) 0 d
D2 D0 12 k 0.4524(30) 0.9048(60) 0.6352(16) 0.278(2) 0 d
D3 D0 6 h 0.4540(36) 0.9080(72) 0.25 0.298(6) 0 d
D4 D0 6 h 0.22 0.44 0.25 0.045(9) 0 d
loop_
_atom_type_symbol
_atom_type_oxidation_number
Zr0 0.000
Mn0 0.000
D0 0.000
|
1008565.cif | #------------------------------------------------------------------------------
#$Date: 2015-01-27 21:58:39 +0200 (Tue, 27 Jan 2015) $
#$Revision: 130149 $
#$URL: svn://www.crystallography.net/cod/cif/1/00/85/1008565.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_1008565
loop_
_publ_author_name
'Pontonnier, L'
'Miraglia, S'
'Fruchart, D'
'Soubeyroux, J L'
'Baudry, A'
'Boyer, P'
_publ_section_title
;
Structural study of hyperstoichiometric alloys ZrMn~2+x~ and their
hydrides
;
_journal_coden_ASTM JALCEU
_journal_name_full 'Journal of Alloys Compd.'
_journal_page_first 241
_journal_page_last 248
_journal_paper_doi 10.1016/0925-8388(92)90010-7
_journal_volume 186
_journal_year 1992
_chemical_formula_analytical 'Zr0.95 Hf0.05 Mn2.5 D3.25'
_chemical_formula_structural 'Zr Mn2 D2.83'
_chemical_formula_sum 'D2.83 Mn2 Zr'
_chemical_name_systematic 'Zirconium manganese deuteride (1/2/2.8)'
_space_group_IT_number 194
_symmetry_cell_setting hexagonal
_symmetry_Int_Tables_number 194
_symmetry_space_group_name_Hall '-P 6c 2c'
_symmetry_space_group_name_H-M 'P 63/m m c'
_cell_angle_alpha 90
_cell_angle_beta 90
_cell_angle_gamma 120
_cell_formula_units_Z 4
_cell_length_a 5.3889(10)
_cell_length_b 5.3889(10)
_cell_length_c 8.7660(11)
_cell_volume 220.5
_refine_ls_R_factor_all 0.06
_cod_database_code 1008565
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
-y,x-y,z
y-x,-x,z
-y,-x,z
y-x,y,z
x,x-y,z
-x,-y,-z
y,y-x,-z
x-y,x,-z
y,x,-z
x-y,-y,-z
-x,y-x,-z
-x,-y,1/2+z
y,y-x,1/2+z
x-y,x,1/2+z
y,x,1/2+z
x-y,-y,1/2+z
-x,y-x,1/2+z
x,y,1/2-z
-y,x-y,1/2-z
y-x,-x,1/2-z
-y,-x,1/2-z
y-x,y,1/2-z
x,x-y,1/2-z
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_symmetry_multiplicity
_atom_site_Wyckoff_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
_atom_site_attached_hydrogens
_atom_site_calc_flag
Zr1 Zr0 4 f 0.3333 0.6667 0.0642(8) 1. 0 d
Mn1 Mn0 2 a 0. 0. 0. 1. 0 d
Mn2 Mn0 6 h 0.839(1) 0.678(2) 0.25 1. 0 d
D1 D0 24 l 0.0433(20) 0.3255(25) 0.5169(13) 0.191(8) 0 d
D2 D0 12 k 0.4633(13) 0.9266(26) 0.6263(12) 0.353(6) 0 d
D3 D0 6 h 0.4676(20) 0.9352(40) 0.25 0.356(4) 0 d
D4 D0 6 h 0.22 0.44 0.25 0.061(5) 0 d
loop_
_atom_type_symbol
_atom_type_oxidation_number
Zr0 0.000
Mn0 0.000
D0 0.000
|
1008566.cif | #------------------------------------------------------------------------------
#$Date: 2016-02-14 16:26:36 +0200 (Sun, 14 Feb 2016) $
#$Revision: 176435 $
#$URL: svn://www.crystallography.net/cod/cif/1/00/85/1008566.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_1008566
loop_
_publ_author_name
'Pontonnier, L'
'Miraglia, S'
'Fruchart, D'
'Soubeyroux, J L'
'Baudry, A'
'Boyer, P'
_publ_section_title
;
Structural study of hyperstoichiometric alloys ZrMn~2+x~ and their
hydrides
;
_journal_coden_ASTM JALCEU
_journal_name_full 'Journal of Alloys Compd.'
_journal_page_first 241
_journal_page_last 248
_journal_paper_doi 10.1016/0925-8388(92)90010-7
_journal_volume 186
_journal_year 1992
_chemical_formula_analytical 'Zr0.95 Hf0.05 Mn2.75 D3.10'
_chemical_formula_structural 'Zr0.772 Mn2.227 D2.113'
_chemical_formula_sum 'D2.113 Mn2.227 Zr0.772'
_chemical_name_systematic 'Zirconium manganese deuteride (0.8/2.2/2.1)'
_space_group_IT_number 194
_symmetry_cell_setting hexagonal
_symmetry_Int_Tables_number 194
_symmetry_space_group_name_Hall '-P 6c 2c'
_symmetry_space_group_name_H-M 'P 63/m m c'
_cell_angle_alpha 90
_cell_angle_beta 90
_cell_angle_gamma 120
_cell_formula_units_Z 4
_cell_length_a 5.3493(9)
_cell_length_b 5.3493(9)
_cell_length_c 8.6995(9)
_cell_volume 215.6
_refine_ls_R_factor_all 0.055
_cod_original_formula_sum 'D2.113 Mn2.227 Zr.772'
_cod_database_code 1008566
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
-y,x-y,z
y-x,-x,z
-y,-x,z
y-x,y,z
x,x-y,z
-x,-y,-z
y,y-x,-z
x-y,x,-z
y,x,-z
x-y,-y,-z
-x,y-x,-z
-x,-y,1/2+z
y,y-x,1/2+z
x-y,x,1/2+z
y,x,1/2+z
x-y,-y,1/2+z
-x,y-x,1/2+z
x,y,1/2-z
-y,x-y,1/2-z
y-x,-x,1/2-z
-y,-x,1/2-z
y-x,y,1/2-z
x,x-y,1/2-z
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_symmetry_multiplicity
_atom_site_Wyckoff_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
_atom_site_attached_hydrogens
_atom_site_calc_flag
Zr1 Zr0 4 f 0.3333 0.6667 0.0632(10) 0.772 0 d
Mn1 Mn0 4 f 0.3333 0.6667 0.0632(10) 0.227 0 d
Mn2 Mn0 2 a 0. 0. 0. 1. 0 d
Mn3 Mn0 6 h 0.8302(18) 0.6604(36) 0.25 1. 0 d
D1 D0 24 l 0.0397(22) 0.3219(29) 0.5706(14) 0.146(11) 0 d
D2 D0 12 k 0.4478(30) 0.8956(60) 0.6254(10) 0.247(8) 0 d
D3 D0 6 h 0.4800(53) 0.9600(106) 0.25 0.286(5) 0 d
D4 D0 6 h 0.262 0.524 0.25 0.045(6) 0 d
loop_
_atom_type_symbol
_atom_type_oxidation_number
Zr0 0.000
Mn0 0.000
D0 0.000
|
1008567.cif | #------------------------------------------------------------------------------
#$Date: 2018-07-07 04:59:37 +0300 (Sat, 07 Jul 2018) $
#$Revision: 208902 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/00/85/1008567.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_1008567
loop_
_publ_author_name
'Chaillout, C'
'Huang, Q'
'Cava, R J'
'Chenavas, J'
'Santoro, A'
'Bordet, P'
'Hodeau, J L'
'Krajewski, J J'
'Levy, J P'
'Marezio, M'
'Peck, W F jr'
_publ_section_title
;
Synthesis and crystal structure of BaSrCuO~2+x~CO~3~
;
_journal_coden_ASTM PHYCE6
_journal_name_full 'Physica C (Amsterdam) (152,1988-)'
_journal_page_first 335
_journal_page_last 344
_journal_paper_doi 10.1016/0921-4534(92)90358-J
_journal_volume 195
_journal_year 1992
_chemical_formula_structural 'Ba Sr Cu O2.05 (C O3)'
_chemical_formula_sum 'C Ba Cu O5.05 Sr'
_chemical_name_systematic
;
Barium strontium copper oxide carbonate (1/1/1/2.05/1)
;
_space_group_IT_number 127
_symmetry_cell_setting tetragonal
_symmetry_Int_Tables_number 127
_symmetry_space_group_name_Hall '-P 4 2ab'
_symmetry_space_group_name_H-M 'P 4/m b m'
_cell_angle_alpha 90
_cell_angle_beta 90
_cell_angle_gamma 90
_cell_formula_units_Z 2
_cell_length_a 5.5899(2)
_cell_length_b 5.5899(2)
_cell_length_c 7.7153(3)
_cell_volume 241.1
_refine_ls_R_factor_all 0.059
_cod_depositor_comments
;
Correcting the summary chemical formula by changing it from 'Ba Cu O5.05 Sr'
to 'C Ba Cu O5.05 Sr'.
Antanas Vaitkus,
2018-07-07
;
_cod_database_code 1008567
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
-x,-y,z
1/2+x,1/2-y,z
1/2-x,1/2+y,z
-y,x,z
y,-x,z
1/2+y,1/2+x,z
1/2-y,1/2-x,z
-x,-y,-z
x,y,-z
1/2-x,1/2+y,-z
1/2+x,1/2-y,-z
y,-x,-z
-y,x,-z
1/2-y,1/2-x,-z
1/2+y,1/2+x,-z
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_symmetry_multiplicity
_atom_site_Wyckoff_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
_atom_site_attached_hydrogens
_atom_site_calc_flag
Ba1 Ba2+ 4 e 0. 0. 0.2115(11) 0.5 0 d
Sr1 Sr2+ 4 e 0. 0. 0.2423(8) 0.5 0 d
Cu1 Cu2+ 2 d 0.5 0. 0. 1. 0 d
C1 C4+ 2 c 0.5 0. 0.5 1. 0 d
O1 O2- 8 k 0.3434(8) 0.8434(8) 0.4553(10) 0.2625 0 d
O2 O2- 8 k 0.2509(5) 0.7509(5) 0.0187(7) 0.5 0 d
O3 O2- 8 k 0.4672(19) 0.9672(19) 0.3286(12) 0.25 0 d
O4 O2- 8 k 0.4140(18) 0.9140(18) 0.3771(18) 0.25 0 d
loop_
_atom_type_symbol
_atom_type_oxidation_number
Ba2+ 2.000
Sr2+ 2.000
Cu2+ 2.100
C4+ 4.000
O2- -2.000
|
1008568.cif | #------------------------------------------------------------------------------
#$Date: 2016-02-14 16:26:36 +0200 (Sun, 14 Feb 2016) $
#$Revision: 176435 $
#$URL: svn://www.crystallography.net/cod/cif/1/00/85/1008568.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_1008568
loop_
_publ_author_name
'Triantafillidis, G'
'Pontonnier, L'
'Fruchart, D'
'Wolfers, P'
'Soubeyroux, J L'
_publ_section_title
;
Effect of hydrogen absorption on the structural properties of the
hyperstoichiometric alloys Zr(Mn~0.72~Fe~0.28~)~2+x~
;
_journal_coden_ASTM JCOMAH
_journal_name_full 'Journal of the Less-Common Metals'
_journal_page_first 183
_journal_page_last 190
_journal_volume 172
_journal_year 1991
_chemical_formula_structural '(Zr0.642 Mn0.358) (Mn1.18 Fe0.82) D1.539'
_chemical_formula_sum 'D1.539 Fe0.82 Mn1.538 Zr0.642'
_chemical_name_systematic
;
Zirconium manganese iron deuteride (0.6/1.5/0.8/1.5)
;
_space_group_IT_number 194
_symmetry_cell_setting hexagonal
_symmetry_Int_Tables_number 194
_symmetry_space_group_name_Hall '-P 6c 2c'
_symmetry_space_group_name_H-M 'P 63/m m c'
_cell_angle_alpha 90
_cell_angle_beta 90
_cell_angle_gamma 120
_cell_formula_units_Z 4
_cell_length_a 5.336(4)
_cell_length_b 5.336(4)
_cell_length_c 8.700(1)
_cell_volume 214.5
_refine_ls_R_factor_all 0.036
_cod_original_formula_sum 'D1.539 Fe.82 Mn1.538 Zr.642'
_cod_database_code 1008568
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
-y,x-y,z
y-x,-x,z
-y,-x,z
y-x,y,z
x,x-y,z
-x,-y,-z
y,y-x,-z
x-y,x,-z
y,x,-z
x-y,-y,-z
-x,y-x,-z
-x,-y,1/2+z
y,y-x,1/2+z
x-y,x,1/2+z
y,x,1/2+z
x-y,-y,1/2+z
-x,y-x,1/2+z
x,y,1/2-z
-y,x-y,1/2-z
y-x,-x,1/2-z
-y,-x,1/2-z
y-x,y,1/2-z
x,x-y,1/2-z
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_symmetry_multiplicity
_atom_site_Wyckoff_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
_atom_site_attached_hydrogens
_atom_site_calc_flag
Zr1 Zr0 4 f 0.3333 0.6667 0.1369(7) 0.642 0 d
Mn1 Mn0 4 f 0.3333 0.6667 0.1369(7) 0.358 0 d
Mn2 Mn0 2 a 0. 0. 0. 0.923 0 d
Fe1 Fe0 2 a 0. 0. 0. 0.077 0 d
Mn3 Mn0 6 h 0.8243(2) 0.6486(4) 0.25 0.479 0 d
Fe2 Fe0 6 h 0.8243(2) 0.6486(4) 0.25 0.521 0 d
D1 D0 24 l 0.0344 0.3223 0.6065 0.167(9) 0 d
D2 D0 12 k 0.4717 0.9434 0.6124 0.056(12) 0 d
D3 D0 6 h 0.5329 0.0658 0.25 0.233(9) 0 d
D4 D0 6 h 0.2227 0.4454 0.25 0.0129(42) 0 d
loop_
_atom_type_symbol
_atom_type_oxidation_number
Zr0 0.000
Mn0 0.000
Fe0 0.000
D0 0.000
|
1008569.cif | #------------------------------------------------------------------------------
#$Date: 2016-02-14 16:26:36 +0200 (Sun, 14 Feb 2016) $
#$Revision: 176435 $
#$URL: svn://www.crystallography.net/cod/cif/1/00/85/1008569.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_1008569
loop_
_publ_author_name
'Triantafillidis, G'
'Pontonnier, L'
'Fruchart, D'
'Wolfers, P'
'Soubeyroux, J L'
_publ_section_title
;
Effect of hydrogen absorption on the structural properties of the
hyperstoichiometric alloys Zr(Mn~0.72~Fe~0.28~)~2+x~
;
_journal_coden_ASTM JCOMAH
_journal_name_full 'Journal of the Less-Common Metals'
_journal_page_first 183
_journal_page_last 190
_journal_volume 172
_journal_year 1991
_chemical_formula_structural '(Zr0.749 Mn0.251) (Mn1.487 Fe0.512) H4.072'
_chemical_formula_sum 'Fe0.512 H4.072 Mn1.738 Zr0.749'
_chemical_name_systematic
;
Zirconium manganese iron hydride (0.7/1.7/0.5/4.1)
;
_space_group_IT_number 194
_symmetry_cell_setting hexagonal
_symmetry_Int_Tables_number 194
_symmetry_space_group_name_Hall '-P 6c 2c'
_symmetry_space_group_name_H-M 'P 63/m m c'
_cell_angle_alpha 90
_cell_angle_beta 90
_cell_angle_gamma 120
_cell_formula_units_Z 4
_cell_length_a 5.336(5)
_cell_length_b 5.336(5)
_cell_length_c 8.697(5)
_cell_volume 214.5
_refine_ls_R_factor_all 0.037
_cod_original_formula_sum 'H4.072 Fe.512 Mn1.738 Zr.749'
_cod_database_code 1008569
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
-y,x-y,z
y-x,-x,z
-y,-x,z
y-x,y,z
x,x-y,z
-x,-y,-z
y,y-x,-z
x-y,x,-z
y,x,-z
x-y,-y,-z
-x,y-x,-z
-x,-y,1/2+z
y,y-x,1/2+z
x-y,x,1/2+z
y,x,1/2+z
x-y,-y,1/2+z
-x,y-x,1/2+z
x,y,1/2-z
-y,x-y,1/2-z
y-x,-x,1/2-z
-y,-x,1/2-z
y-x,y,1/2-z
x,x-y,1/2-z
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_symmetry_multiplicity
_atom_site_Wyckoff_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
_atom_site_attached_hydrogens
_atom_site_calc_flag
Zr1 Zr0 4 f 0.3333 0.6667 0.100(9) 0.749 0 d
Mn1 Mn0 4 f 0.3333 0.6667 0.100(9) 0.251 0 d
Mn2 Mn0 2 a 0. 0. 0. 0.935 0 d
Fe1 Fe0 2 a 0. 0. 0. 0.065 0 d
Mn3 Mn0 6 h 0.8188(4) 0.6376(8) 0.25 0.68 0 d
Fe2 Fe0 6 h 0.8188(4) 0.6376(8) 0.25 0.32 0 d
H1 H0 24 l 0.02367 0.3377 0.57127 0.236(13) 0 d
H2 H0 12 k 0.4549 0.9098 0.5992 0.388(2) 0 d
H3 H0 6 h 0.5286 0.0572 0.25 0.527(34) 0 d
H4 H0 6 h 0.2224 0.4448 0.25 0.468(31) 0 d
loop_
_atom_type_symbol
_atom_type_oxidation_number
Zr0 0.000
Mn0 0.000
Fe0 0.000
H0 0.000
|
1008570.cif | #------------------------------------------------------------------------------
#$Date: 2015-01-27 21:58:39 +0200 (Tue, 27 Jan 2015) $
#$Revision: 130149 $
#$URL: svn://www.crystallography.net/cod/cif/1/00/85/1008570.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_1008570
loop_
_publ_author_name
'le Lirzin, A'
'Soubeyroux, J L'
'Tressaud, A'
'Georges, R'
'Darriet, J'
_publ_section_title
;
Systemes magnetiques de basse dimensionnalite dans des fluorures de
type usovite et jarlite
;
_journal_coden_ASTM JCPBAN
_journal_name_full
;
Journal de Chimie Physique et de Physico-Chimie Biologique
;
_journal_page_first 2173
_journal_page_last 2189
_journal_volume 88
_journal_year 1991
_chemical_formula_structural 'Ba2 Mn Cu Al2 F14'
_chemical_formula_sum 'Al2 Ba2 Cu F14 Mn'
_chemical_name_systematic
;
Barium manganese copper aluminium fluoride (2/1/1/2/14)
;
_space_group_IT_number 15
_symmetry_cell_setting monoclinic
_symmetry_Int_Tables_number 15
_symmetry_space_group_name_Hall '-C 2yc'
_symmetry_space_group_name_H-M 'C 1 2/c 1'
_cell_angle_alpha 90
_cell_angle_beta 91.49(1)
_cell_angle_gamma 90
_cell_formula_units_Z 4
_cell_length_a 13.663(1)
_cell_length_b 5.213(1)
_cell_length_c 14.326(1)
_cell_volume 1020.0
_refine_ls_R_factor_all 0.053
_cod_database_code 1008570
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
-x,y,1/2-z
-x,-y,-z
x,-y,1/2+z
1/2+x,1/2+y,z
1/2-x,1/2+y,1/2-z
1/2-x,1/2-y,-z
1/2+x,1/2-y,1/2+z
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_symmetry_multiplicity
_atom_site_Wyckoff_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
_atom_site_attached_hydrogens
_atom_site_calc_flag
Ba1 Ba2+ 8 f 0.188(2) 0.987(5) 0.124(2) 1. 0 d
Mn1 Mn2+ 4 e 0. 0.40(2) 0.25 0.806(14) 0 d
Cu1 Cu2+ 4 e 0. 0.40(2) 0.25 0.194(14) 0 d
Cu2 Cu2+ 4 b 0. 0.5 0. 0.806(14) 0 d
Mn2 Mn2+ 4 b 0. 0.5 0. 0.194(14) 0 d
Al1 Al3+ 8 f 0.369(3) 0.499(8) 0.113(4) 1. 0 d
F1 F1- 8 f 0.149(2) 0.195(4) 0.279(2) 1. 0 d
F2 F1- 8 f 0.429(2) 0.311(4) 0.028(2) 1. 0 d
F3 F1- 8 f 0.372(2) 0.227(4) 0.199(2) 1. 0 d
F4 F1- 8 f 0.361(3) 0.228(4) 0.542(2) 1. 0 d
F5 F1- 8 f 0.504(2) 0.450(5) 0.660(2) 1. 0 d
F6 F1- 8 f 0.252(2) 0.408(5) 0.094(2) 1. 0 d
F7 F1- 8 f 0.448(2) 0.048(5) 0.381(2) 1. 0 d
loop_
_atom_type_symbol
_atom_type_oxidation_number
Ba2+ 2.000
Mn2+ 2.000
Cu2+ 2.000
Al3+ 3.000
F1- -1.000
|
1008571.cif | #------------------------------------------------------------------------------
#$Date: 2015-01-27 21:58:39 +0200 (Tue, 27 Jan 2015) $
#$Revision: 130149 $
#$URL: svn://www.crystallography.net/cod/cif/1/00/85/1008571.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_1008571
loop_
_publ_author_name
'le Lirzin, A'
'Soubeyroux, J L'
'Tressaud, A'
'Georges, R'
'Darriet, J'
_publ_section_title
;
Systemes magnetiques de basse dimensionnalite dans des fluorures de
type usovite et jarlite
;
_journal_coden_ASTM JCPBAN
_journal_name_full
;
Journal de Chimie Physique et de Physico-Chimie Biologique
;
_journal_page_first 2173
_journal_page_last 2189
_journal_volume 88
_journal_year 1991
_chemical_formula_structural 'Ba2 Mn Co Al2 F14'
_chemical_formula_sum 'Al2 Ba2 Co F14 Mn'
_chemical_name_systematic
;
Barium manganese cobalt aluminium fluoride (2/1/1/2/14)
;
_space_group_IT_number 15
_symmetry_cell_setting monoclinic
_symmetry_Int_Tables_number 15
_symmetry_space_group_name_Hall '-C 2yc'
_symmetry_space_group_name_H-M 'C 1 2/c 1'
_cell_angle_alpha 90
_cell_angle_beta 91.08(2)
_cell_angle_gamma 90
_cell_formula_units_Z 4
_cell_length_a 13.658(4)
_cell_length_b 5.205(2)
_cell_length_c 14.380(4)
_cell_volume 1022.1
_refine_ls_R_factor_all 0.053
_cod_database_code 1008571
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
-x,y,1/2-z
-x,-y,-z
x,-y,1/2+z
1/2+x,1/2+y,z
1/2-x,1/2+y,1/2-z
1/2-x,1/2-y,-z
1/2+x,1/2-y,1/2+z
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_symmetry_multiplicity
_atom_site_Wyckoff_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
_atom_site_attached_hydrogens
_atom_site_calc_flag
Ba1 Ba2+ 8 f 0.192(2) 0.982(6) 0.121(2) 1. 0 d
Mn1 Mn2+ 4 e 0. 0.47(2) 0.25 0.76(2) 0 d
Co1 Co2+ 4 e 0. 0.47(2) 0.25 0.24(2) 0 d
Co2 Co2+ 4 b 0. 0.5 0. 0.76(2) 0 d
Mn2 Mn2+ 4 b 0. 0.5 0. 0.24(2) 0 d
Al1 Al3+ 8 f 0.378(5) 0.454(8) 0.124(5) 1. 0 d
F1 F1- 8 f 0.151(3) 0.195(6) 0.283(2) 1. 0 d
F2 F1- 8 f 0.429(3) 0.320(6) 0.028(3) 1. 0 d
F3 F1- 8 f 0.370(2) 0.218(5) 0.195(2) 1. 0 d
F4 F1- 8 f 0.370(3) 0.230(5) 0.542(2) 1. 0 d
F5 F1- 8 f 0.495(3) 0.387(6) 0.659(2) 1. 0 d
F6 F1- 8 f 0.253(3) 0.430(7) 0.094(2) 1. 0 d
F7 F1- 8 f 0.440(2) 0.065(6) 0.378(2) 1. 0 d
loop_
_atom_type_symbol
_atom_type_oxidation_number
Ba2+ 2.000
Mn2+ 2.000
Co2+ 2.000
Al3+ 3.000
F1- -1.000
|
1008572.cif | #------------------------------------------------------------------------------
#$Date: 2015-01-27 21:58:39 +0200 (Tue, 27 Jan 2015) $
#$Revision: 130149 $
#$URL: svn://www.crystallography.net/cod/cif/1/00/85/1008572.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_1008572
loop_
_publ_author_name
'Chaillout, C'
'Bordet, P'
'Chenavas, J'
'Cheong, S W'
'Fisk, Z'
'Marezio, M'
'Morosin, B'
'Schirber, J E'
_publ_section_title
;
Structural aspects of the phase separation in La~2~CuO~4.032~
;
_journal_coden_ASTM MRSPDH
_journal_name_full
;
Materials Research Society Symposia Proceedings
;
_journal_page_first 47
_journal_page_last 52
_journal_paper_doi 10.1557/PROC-169-47
_journal_volume 169
_journal_year 1990
_chemical_formula_structural 'La2 Cu O4'
_chemical_formula_sum 'Cu La2 O4'
_chemical_name_systematic 'Lanthanum copper oxide (2/1/4)'
_space_group_IT_number 64
_symmetry_cell_setting orthorhombic
_symmetry_Int_Tables_number 64
_symmetry_space_group_name_Hall '-C 2ac 2'
_symmetry_space_group_name_H-M 'C m c a'
_cell_angle_alpha 90
_cell_angle_beta 90
_cell_angle_gamma 90
_cell_formula_units_Z 4
_cell_length_a 5.350(1)
_cell_length_b 13.148(6)
_cell_length_c 5.398(3)
_cell_volume 379.7
_refine_ls_R_factor_all 0.039
_cod_database_code 1008572
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
x,-y,-z
x,1/2-y,1/2+z
x,1/2+y,1/2-z
-x,-y,-z
-x,y,z
-x,1/2+y,1/2-z
-x,1/2-y,1/2+z
1/2+x,1/2+y,z
1/2+x,1/2-y,-z
1/2+x,-y,1/2+z
1/2+x,y,1/2-z
1/2-x,1/2-y,-z
1/2-x,1/2+y,z
1/2-x,y,1/2-z
1/2-x,-y,1/2+z
loop_
_atom_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_12
_atom_site_aniso_U_13
_atom_site_aniso_U_22
_atom_site_aniso_U_23
_atom_site_aniso_U_33
La1 0.0055(7) 0. 0. 0.0030(2) 0.0002(2) 0.0022(6)
Cu1 0.0042(9) 0. 0. 0.0050(3) 0. 0.0001(8)
O1 0.0077(6) 0. 0. 0.0040(3) -0.0014(4) 0.0123(5)
O2 0.0055(7) 0. 0.0007(2) 0.0094(3) 0. 0.0023(6)
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_symmetry_multiplicity
_atom_site_Wyckoff_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
_atom_site_attached_hydrogens
_atom_site_calc_flag
La1 La3+ 8 f 0. 0.36111(4) 0.0069(1) 1. 0 d
Cu1 Cu2+ 4 a 0. 0. 0. 1. 0 d
O1 O2- 8 f 0. 0.18307(8) -0.0356(3) 0.943(5) 0 d
O2 O2- 8 e 0.25 0.99303(7) 0.75 0.993(4) 0 d
O3 O2- 16 g 0.030(5) 0.182(2) 0.100(5) 0.024(2) 0 d
O4 O2- 8 e 0.25 0.243(4) 0.25 0.016(2) 0 d
loop_
_atom_type_symbol
_atom_type_oxidation_number
La3+ 3.000
Cu2+ 2.000
O2- -2.000
|
1008573.cif | #------------------------------------------------------------------------------
#$Date: 2015-01-27 21:58:39 +0200 (Tue, 27 Jan 2015) $
#$Revision: 130149 $
#$URL: svn://www.crystallography.net/cod/cif/1/00/85/1008573.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_1008573
loop_
_publ_author_name
'Chaillout, C'
'Bordet, P'
'Chenavas, J'
'Cheong, S W'
'Fisk, Z'
'Marezio, M'
'Morosin, B'
'Schirber, J E'
_publ_section_title
;
Structural aspects of the phase separation in La~2~CuO~4.032~
;
_journal_coden_ASTM MRSPDH
_journal_name_full
;
Materials Research Society Symposia Proceedings
;
_journal_page_first 47
_journal_page_last 52
_journal_paper_doi 10.1557/PROC-169-47
_journal_volume 169
_journal_year 1990
_chemical_formula_structural 'La2 Cu O4.024'
_chemical_formula_sum 'Cu La2 O4.024'
_chemical_name_systematic 'Lanthanum copper oxide (2/1/4.02)'
_space_group_IT_number 69
_symmetry_cell_setting orthorhombic
_symmetry_Int_Tables_number 69
_symmetry_space_group_name_Hall '-F 2 2'
_symmetry_space_group_name_H-M 'F m m m'
_cell_angle_alpha 90
_cell_angle_beta 90
_cell_angle_gamma 90
_cell_formula_units_Z 4
_cell_length_a 5.350(1)
_cell_length_b 13.148(6)
_cell_length_c 5.398(3)
_cell_volume 379.7
_refine_ls_R_factor_all 0.039
_cod_database_code 1008573
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
x,-y,-z
-x,y,-z
-x,-y,z
-x,-y,-z
-x,y,z
x,-y,z
x,y,-z
x,1/2+y,1/2+z
1/2+x,y,1/2+z
1/2+x,1/2+y,z
x,1/2-y,1/2-z
1/2+x,-y,1/2-z
1/2+x,1/2-y,-z
-x,1/2+y,1/2-z
1/2-x,y,1/2-z
1/2-x,1/2+y,-z
-x,1/2-y,1/2+z
1/2-x,-y,1/2+z
1/2-x,1/2-y,z
-x,1/2-y,1/2-z
1/2-x,-y,1/2-z
1/2-x,1/2-y,-z
-x,1/2+y,1/2+z
1/2-x,y,1/2+z
1/2-x,1/2+y,z
x,1/2-y,1/2+z
1/2+x,-y,1/2+z
1/2+x,1/2-y,z
x,1/2+y,1/2-z
1/2+x,y,1/2-z
1/2+x,1/2+y,-z
loop_
_atom_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_12
_atom_site_aniso_U_13
_atom_site_aniso_U_22
_atom_site_aniso_U_23
_atom_site_aniso_U_33
La1 0.0076(9) 0. 0. 0.0029(2) 0. 0.0019(7)
Cu1 0.005(1) 0. 0. 0.0050(3) 0. 0.001(9)
O1 0.012(3) 0. 0. 0.001(1) 0. 0.059(5)
O2 0.008(1) 0. -0.0007(3) 0.0191(4) 0. 0.00001(8)
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_symmetry_multiplicity
_atom_site_Wyckoff_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
_atom_site_attached_hydrogens
_atom_site_calc_flag
La1 La3+ 8 h 0. 0.36109(5) 0. 1. 0 d
Cu1 Cu2+ 4 a 0. 0. 0. 1. 0 d
O1 O2- 8 h 0. 0.1813(6) 0. 0.80(7) 0 d
O2 O2- 8 d 0.25 0. 0.75 0.996(5) 0 d
O3 O2- 32 p -0.01(2) 0.191(2) 0.046(5) 0.05(2) 0 d
O4 O2- 8 f 0.25 0.25 0.75 0.016(3) 0 d
loop_
_atom_type_symbol
_atom_type_oxidation_number
La3+ 3.000
Cu2+ 2.048
O2- -2.000
|
1008574.cif | #------------------------------------------------------------------------------
#$Date: 2016-02-14 16:26:36 +0200 (Sun, 14 Feb 2016) $
#$Revision: 176435 $
#$URL: svn://www.crystallography.net/cod/cif/1/00/85/1008574.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_1008574
loop_
_publ_author_name
'Nunez, P'
'Tressaud, A'
'Hahn, F'
'Massa, W'
'Babel, D'
'Boireau, A'
'Soubeyroux, J L'
_publ_section_title
;
A new 1D-antiferromagnet: crystal and magnetic structures of
TlMnF~4~.H~2~O
;
_journal_coden_ASTM PSSABA
_journal_name_full
;
Physica Status Solidi, Sectio A: Applied Research
;
_journal_page_first 505
_journal_page_last 517
_journal_paper_doi 10.1002/pssa.2211270227
_journal_volume 127
_journal_year 1991
_chemical_formula_structural 'Tl (Mn F4) (H2 O)'
_chemical_formula_sum 'F4 H2 Mn O Tl'
_chemical_name_systematic 'Thallium tetrafluoromanganate(III) hydrate'
_space_group_IT_number 15
_symmetry_cell_setting monoclinic
_symmetry_Int_Tables_number 15
_symmetry_space_group_name_Hall '-C 2yc'
_symmetry_space_group_name_H-M 'C 1 2/c 1'
_cell_angle_alpha 90
_cell_angle_beta 103.66(1)
_cell_angle_gamma 90
_cell_formula_units_Z 8
_cell_length_a 13.784(1)
_cell_length_b 6.631(1)
_cell_length_c 10.537(1)
_cell_volume 935.9
_refine_ls_R_factor_all 0.034
_cod_original_formula_sum 'H2 F4 Mn O Tl'
_cod_database_code 1008574
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
-x,y,1/2-z
-x,-y,-z
x,-y,1/2+z
1/2+x,1/2+y,z
1/2-x,1/2+y,1/2-z
1/2-x,1/2-y,-z
1/2+x,1/2-y,1/2+z
loop_
_atom_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_12
_atom_site_aniso_U_13
_atom_site_aniso_U_22
_atom_site_aniso_U_23
_atom_site_aniso_U_33
Tl1 0.0285(3) 0.0010(4) 0.0038(2) 0.0240(3) -0.0010(4) 0.0292(3)
Mn1 0.0109(9) -0.0004(13) 0.0012(8) 0.0143(10) 0.0006(13) 0.0163(10)
Mn2 0.0115(9) 0. 0.0041(8) 0.0147(10) 0. 0.0175(10)
F1 0.014(3) .000(4) -0.001(2) 0.041(4) 0.003(5) 0.019(3)
F2 0.029(3) -0.003(3) 0.007(4) 0.019(3) -0.003(3) 0.040(5)
F3 0.021(5) 0.009(3) 0.007(4) 0.028(4) -0.010(4) 0.041(6)
F4 0.024(5) -0.003(3) 0.009(4) 0.030(4) 0.014(4) 0.029(5)
O1 0.021(4) -0.009(4) .000(4) 0.031(4) 0.009(4) 0.025(4)
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_symmetry_multiplicity
_atom_site_Wyckoff_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
_atom_site_attached_hydrogens
_atom_site_calc_flag
Tl1 Tl1+ 8 f 0.08176(3) 0.73833(7) 0.43518(5) 1. 0 d
Mn1 Mn3+ 4 d 0.25 0.25 0.5 1. 0 d
Mn2 Mn3+ 4 e 0. 0.2443(4) 0.25 1. 0 d
F1 F1- 8 f 0.1088(4) 0.2515(11) 0.4356(6) 1. 0 d
F2 F1- 8 f 0.2512(6) -0.0178(10) 0.4632(7) 1. 0 d
F3 F1- 8 f 0.0688(6) 0.0494(11) 0.1852(8) 1. 0 d
F4 F1- 8 f 0.0707(6) 0.4385(10) 0.1870(7) 1. 0 d
O1 O2- 8 f 0.2692(6) 0.3296(13) 0.3036(8) 1. 2 d
loop_
_atom_type_symbol
_atom_type_oxidation_number
Tl1+ 1.000
Mn3+ 3.000
F1- -1.000
O2- -2.000
H1+ 1.000
|
1008575.cif | #------------------------------------------------------------------------------
#$Date: 2016-02-14 16:26:36 +0200 (Sun, 14 Feb 2016) $
#$Revision: 176435 $
#$URL: svn://www.crystallography.net/cod/cif/1/00/85/1008575.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_1008575
loop_
_publ_author_name
'Nunez, P'
'Tressaud, A'
'Hahn, F'
'Massa, W'
'Babel, D'
'Boireau, A'
'Soubeyroux, J L'
_publ_section_title
;
A new 1D-antiferromagnet: crystal and magnetic structures of
TlMnF~4~.H~2~O
;
_journal_coden_ASTM PSSABA
_journal_name_full
;
Physica Status Solidi, Sectio A: Applied Research
;
_journal_page_first 505
_journal_page_last 517
_journal_paper_doi 10.1002/pssa.2211270227
_journal_volume 127
_journal_year 1991
_chemical_formula_structural 'Tl (Mn F4) (H2 O)'
_chemical_formula_sum 'F4 H2 Mn O Tl'
_chemical_name_systematic 'Thallium tetrafluoromanganate(III) hydrate'
_space_group_IT_number 15
_symmetry_cell_setting monoclinic
_symmetry_Int_Tables_number 15
_symmetry_space_group_name_Hall '-C 2yc'
_symmetry_space_group_name_H-M 'C 1 2/c 1'
_cell_angle_alpha 90
_cell_angle_beta 103.176(1)
_cell_angle_gamma 90
_cell_formula_units_Z 8
_cell_length_a 13.6775(1)
_cell_length_b 6.5865(2)
_cell_length_c 10.3890(3)
_cell_volume 911.3
_refine_ls_R_factor_all 0.022
_cod_original_formula_sum 'H2 F4 Mn O Tl'
_cod_database_code 1008575
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
-x,y,1/2-z
-x,-y,-z
x,-y,1/2+z
1/2+x,1/2+y,z
1/2-x,1/2+y,1/2-z
1/2-x,1/2-y,-z
1/2+x,1/2-y,1/2+z
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_symmetry_multiplicity
_atom_site_Wyckoff_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
_atom_site_attached_hydrogens
_atom_site_calc_flag
Tl1 Tl1+ 8 f 0.0803(2) 0.7355(6) 0.4345(3) 1. 0 d
Mn1 Mn3+ 4 d 0.25 0.25 0.5 1. 0 d
Mn2 Mn3+ 4 e 0. 0.264(2) 0.25 1. 0 d
F1 F1- 8 f 0.1072(3) 0.255(1) 0.4395(4) 1. 0 d
F2 F1- 8 f 0.2493(5) -0.0160(9) 0.4657(5) 1. 0 d
F3 F1- 8 f 0.0712(5) 0.0444(9) 0.1857(7) 1. 0 d
F4 F1- 8 f 0.0697(5) 0.4406(8) 0.1880(5) 1. 0 d
O1 O2- 8 f 0.2658(4) 0.3260(7) 0.2985(5) 1. 2 d
H1 H1+ 8 f 0.3200(9) 0.394(2) 0.293(1) 1. 0 d
H2 H1+ 8 f 0.2021(7) 0.373(1) 0.249(1) 1. 0 d
loop_
_atom_type_symbol
_atom_type_oxidation_number
Tl1+ 1.000
Mn3+ 3.000
F1- -1.000
O2- -2.000
H1+ 1.000
|
1008576.cif | #------------------------------------------------------------------------------
#$Date: 2016-02-14 16:26:36 +0200 (Sun, 14 Feb 2016) $
#$Revision: 176435 $
#$URL: svn://www.crystallography.net/cod/cif/1/00/85/1008576.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_1008576
loop_
_publ_author_name
'Nunez, P'
'Tressaud, A'
'Hahn, F'
'Massa, W'
'Babel, D'
'Boireau, A'
'Soubeyroux, J L'
_publ_section_title
;
A new 1D-antiferromagnet: crystal and magnetic structures of
TlMnF~4~.H~2~O
;
_journal_coden_ASTM PSSABA
_journal_name_full
;
Physica Status Solidi, Sectio A: Applied Research
;
_journal_page_first 505
_journal_page_last 517
_journal_paper_doi 10.1002/pssa.2211270227
_journal_volume 127
_journal_year 1991
_chemical_formula_structural 'Rb (Mn F4) (H2 O)'
_chemical_formula_sum 'F4 H2 Mn O Rb'
_chemical_name_systematic 'Rubidium tetrafluoromanganate(III) hydrate'
_space_group_IT_number 15
_symmetry_cell_setting monoclinic
_symmetry_Int_Tables_number 15
_symmetry_space_group_name_Hall '-C 2yc'
_symmetry_space_group_name_H-M 'C 1 2/c 1'
_cell_angle_alpha 90
_cell_angle_beta 103.97(1)
_cell_angle_gamma 90
_cell_formula_units_Z 8
_cell_length_a 13.838(7)
_cell_length_b 6.429(5)
_cell_length_c 10.486(1)
_cell_volume 905.3
_refine_ls_R_factor_all 0.05
_cod_original_formula_sum 'H2 F4 Mn O Rb'
_cod_database_code 1008576
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
-x,y,1/2-z
-x,-y,-z
x,-y,1/2+z
1/2+x,1/2+y,z
1/2-x,1/2+y,1/2-z
1/2-x,1/2-y,-z
1/2+x,1/2-y,1/2+z
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_symmetry_multiplicity
_atom_site_Wyckoff_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
_atom_site_attached_hydrogens
_atom_site_calc_flag
Rb1 Rb1+ 8 f 0.075(3) 0.753(3) 0.440(9) 1. 0 d
Mn1 Mn3+ 4 d 0.25 0.25 0.5 1. 0 d
Mn2 Mn3+ 4 e 0. 0.219(5) 0.25 1. 0 d
F1 F1- 8 f 0.108(9) 0.252(2) 0.448(7) 1. 0 d
F2 F1- 8 f 0.256(4) -0.021(3) 0.465(8) 1. 0 d
F3 F1- 8 f 0.078(8) 0.039(3) 0.199(7) 1. 0 d
F4 F1- 8 f 0.069(1) 0.464(2) 0.191(8) 1. 0 d
O1 O2- 8 f 0.261(9) 0.323(8) 0.293(1) 1. 2 d
H1 H1+ 8 f 0.318(3) 0.413(1) 0.302(7) 1. 0 d
H2 H1+ 8 f 0.218(2) 0.392(9) 0.253(8) 1. 0 d
loop_
_atom_type_symbol
_atom_type_oxidation_number
Rb1+ 1.000
Mn3+ 3.000
F1- -1.000
O2- -2.000
H1+ 1.000
|
1008577.cif | #------------------------------------------------------------------------------
#$Date: 2016-02-18 17:37:37 +0200 (Thu, 18 Feb 2016) $
#$Revision: 176729 $
#$URL: svn://www.crystallography.net/cod/cif/1/00/85/1008577.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_1008577
loop_
_publ_author_name
'Bussereau, I'
'Belkhiria, M S'
'Gravereau, P'
'Boireau, A'
'Soubeyroux, J L'
'Olazcuaga, R'
'Le Flem, G'
_publ_section_title
;
Structure of CuZr~2~(PO~4~)~3~ by X-ray and neutron powder diffraction
;
_journal_coden_ASTM ACSCEE
_journal_name_full 'Acta Crystallographica C (39,1983-)'
_journal_page_first 1741
_journal_page_last 1744
_journal_volume 48
_journal_year 1992
_chemical_formula_structural 'Cu Zr2 (P O4)3'
_chemical_formula_sum 'Cu O12 P3 Zr2'
_chemical_name_systematic 'Copper(I) dizirconium phosphate'
_space_group_IT_number 167
_symmetry_cell_setting trigonal
_symmetry_space_group_name_Hall '-R 3 2"c'
_symmetry_space_group_name_H-M 'R -3 c :H'
_cell_angle_alpha 90
_cell_angle_beta 90
_cell_angle_gamma 120
_cell_formula_units_Z 6
_cell_length_a 8.9018(2)
_cell_length_b 8.9018(2)
_cell_length_c 22.2021(6)
_cell_volume 1523.6
_refine_ls_R_factor_all 0.039
_cod_original_sg_symbol_H-M 'R -3 c H'
_cod_database_code 1008577
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
-y,x-y,z
y-x,-x,z
-y,-x,1/2+z
x,x-y,1/2+z
y-x,y,1/2+z
-x,-y,-z
y,y-x,-z
x-y,x,-z
y,x,1/2-z
-x,y-x,1/2-z
x-y,-y,1/2-z
1/3+x,2/3+y,2/3+z
2/3+x,1/3+y,1/3+z
1/3-y,2/3+x-y,2/3+z
2/3-y,1/3+x-y,1/3+z
1/3-x+y,2/3-x,2/3+z
2/3-x+y,1/3-x,1/3+z
1/3-y,2/3-x,1/6+z
2/3-y,1/3-x,5/6+z
1/3+x,2/3+x-y,1/6+z
2/3+x,1/3+x-y,5/6+z
1/3-x+y,2/3+y,1/6+z
2/3-x+y,1/3+y,5/6+z
1/3-x,2/3-y,2/3-z
2/3-x,1/3-y,1/3-z
1/3+y,2/3-x+y,2/3-z
2/3+y,1/3-x+y,1/3-z
1/3+x-y,2/3+x,2/3-z
2/3+x-y,1/3+x,1/3-z
1/3+y,2/3+x,1/6-z
2/3+y,1/3+x,5/6-z
1/3-x,2/3-x+y,1/6-z
2/3-x,1/3-x+y,5/6-z
1/3+x-y,2/3-y,1/6-z
2/3+x-y,1/3-y,5/6-z
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_symmetry_multiplicity
_atom_site_Wyckoff_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
_atom_site_attached_hydrogens
_atom_site_calc_flag
Cu1 Cu1+ 36 f 0.0454(13) -0.0977(6) 0.0007(4) 0.1667 0 d
Zr1 Zr4+ 12 c 0. 0. 0.1419(1) 1. 0 d
P1 P5+ 18 e 0.2861(3) 0. 0.25 1. 0 d
O1 O2- 36 f 0.1839(4) -0.0082(5) 0.1915(2) 1. 0 d
O2 O2- 36 f 0.1949(4) 0.1667(4) 0.0832(2) 1. 0 d
loop_
_atom_type_symbol
_atom_type_oxidation_number
Cu1+ 1.000
Zr4+ 4.000
P5+ 5.000
O2- -2.000
|
1008578.cif | #------------------------------------------------------------------------------
#$Date: 2016-02-18 17:37:37 +0200 (Thu, 18 Feb 2016) $
#$Revision: 176729 $
#$URL: svn://www.crystallography.net/cod/cif/1/00/85/1008578.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_1008578
loop_
_publ_author_name
'Bussereau, I'
'Belkhiria, M S'
'Gravereau, P'
'Boireau, A'
'Soubeyroux, J L'
'Olazcuaga, R'
'Le Flem, G'
_publ_section_title
;
Structure of CuZr~2~(PO~4~)~3~ by X-ray and neutron powder diffraction
;
_journal_coden_ASTM ACSCEE
_journal_name_full 'Acta Crystallographica C (39,1983-)'
_journal_page_first 1741
_journal_page_last 1744
_journal_volume 48
_journal_year 1992
_chemical_formula_structural 'Cu Zr2 (P O4)3'
_chemical_formula_sum 'Cu O12 P3 Zr2'
_chemical_name_systematic 'Copper(I) dizirconium phosphate'
_space_group_IT_number 167
_symmetry_cell_setting trigonal
_symmetry_space_group_name_Hall '-R 3 2"c'
_symmetry_space_group_name_H-M 'R -3 c :H'
_cell_angle_alpha 90
_cell_angle_beta 90
_cell_angle_gamma 120
_cell_formula_units_Z 6
_cell_length_a 8.892(1)
_cell_length_b 8.892(1)
_cell_length_c 22.190(1)
_cell_volume 1519.5
_refine_ls_R_factor_all 0.056
_cod_original_sg_symbol_H-M 'R -3 c H'
_cod_database_code 1008578
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
-y,x-y,z
y-x,-x,z
-y,-x,1/2+z
x,x-y,1/2+z
y-x,y,1/2+z
-x,-y,-z
y,y-x,-z
x-y,x,-z
y,x,1/2-z
-x,y-x,1/2-z
x-y,-y,1/2-z
1/3+x,2/3+y,2/3+z
2/3+x,1/3+y,1/3+z
1/3-y,2/3+x-y,2/3+z
2/3-y,1/3+x-y,1/3+z
1/3-x+y,2/3-x,2/3+z
2/3-x+y,1/3-x,1/3+z
1/3-y,2/3-x,1/6+z
2/3-y,1/3-x,5/6+z
1/3+x,2/3+x-y,1/6+z
2/3+x,1/3+x-y,5/6+z
1/3-x+y,2/3+y,1/6+z
2/3-x+y,1/3+y,5/6+z
1/3-x,2/3-y,2/3-z
2/3-x,1/3-y,1/3-z
1/3+y,2/3-x+y,2/3-z
2/3+y,1/3-x+y,1/3-z
1/3+x-y,2/3+x,2/3-z
2/3+x-y,1/3+x,1/3-z
1/3+y,2/3+x,1/6-z
2/3+y,1/3+x,5/6-z
1/3-x,2/3-x+y,1/6-z
2/3-x,1/3-x+y,5/6-z
1/3+x-y,2/3-y,1/6-z
2/3+x-y,1/3-y,5/6-z
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_symmetry_multiplicity
_atom_site_Wyckoff_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
_atom_site_attached_hydrogens
_atom_site_calc_flag
Cu1 Cu1+ 36 f 0.046(2) -0.093(2) 0. 0.1667 0 d
Zr1 Zr4+ 12 c 0. 0. 0.142(1) 1. 0 d
P1 P5+ 18 e 0.286(1) 0. 0.25 1. 0 d
O1 O2- 36 f 0.187(1) -0.009(1) 0.194(1) 1. 0 d
O2 O2- 36 f 0.198(1) 0.171(1) 0.085(1) 1. 0 d
loop_
_atom_type_symbol
_atom_type_oxidation_number
Cu1+ 1.000
Zr4+ 4.000
P5+ 5.000
O2- -2.000
|
1008579.cif | #------------------------------------------------------------------------------
#$Date: 2016-02-18 17:37:37 +0200 (Thu, 18 Feb 2016) $
#$Revision: 176729 $
#$URL: svn://www.crystallography.net/cod/cif/1/00/85/1008579.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_1008579
loop_
_publ_author_name
'Isnard, O'
'Soubeyroux, J L'
'Fruchart, D'
'Jacobs, T H'
'Buschow, K H J'
_publ_section_title
;
Structural and magnetic behaviour of the series Th~2~Fe~17~C~x~ (x=0 to
1.25)
;
_journal_coden_ASTM JALCEU
_journal_name_full 'Journal of Alloys Compd.'
_journal_page_first 135
_journal_page_last 145
_journal_paper_doi 10.1016/0925-8388(92)90627-L
_journal_volume 186
_journal_year 1992
_chemical_formula_structural 'Th2 Fe17 C0.276'
_chemical_formula_sum 'Fe17 Th2'
_chemical_name_systematic 'Thorium iron carbide (2/17/0.3)'
_space_group_IT_number 166
_symmetry_cell_setting trigonal
_symmetry_space_group_name_Hall '-R 3 2"'
_symmetry_space_group_name_H-M 'R -3 m :H'
_cell_angle_alpha 90
_cell_angle_beta 90
_cell_angle_gamma 120
_cell_formula_units_Z 3
_cell_length_a 8.597(1)
_cell_length_b 8.597(1)
_cell_length_c 12.489(2)
_cell_volume 799.4
_refine_ls_R_factor_all 0.022
_cod_original_sg_symbol_H-M 'R -3 m H'
_cod_database_code 1008579
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
-y,x-y,z
y-x,-x,z
-y,-x,z
x,x-y,z
y-x,y,z
-x,-y,-z
y,y-x,-z
x-y,x,-z
y,x,-z
-x,y-x,-z
x-y,-y,-z
1/3+x,2/3+y,2/3+z
2/3+x,1/3+y,1/3+z
1/3-y,2/3+x-y,2/3+z
2/3-y,1/3+x-y,1/3+z
1/3-x+y,2/3-x,2/3+z
2/3-x+y,1/3-x,1/3+z
1/3-y,2/3-x,2/3+z
2/3-y,1/3-x,1/3+z
1/3+x,2/3+x-y,2/3+z
2/3+x,1/3+x-y,1/3+z
1/3-x+y,2/3+y,2/3+z
2/3-x+y,1/3+y,1/3+z
1/3-x,2/3-y,2/3-z
2/3-x,1/3-y,1/3-z
1/3+y,2/3-x+y,2/3-z
2/3+y,1/3-x+y,1/3-z
1/3+x-y,2/3+x,2/3-z
2/3+x-y,1/3+x,1/3-z
1/3+y,2/3+x,2/3-z
2/3+y,1/3+x,1/3-z
1/3-x,2/3-x+y,2/3-z
2/3-x,1/3-x+y,1/3-z
1/3+x-y,2/3-y,2/3-z
2/3+x-y,1/3-y,1/3-z
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_symmetry_multiplicity
_atom_site_Wyckoff_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
_atom_site_attached_hydrogens
_atom_site_calc_flag
Th1 Th0 6 c 0. 0. 0.3396(6) 1. 0 d
Fe1 Fe0 6 c 0. 0. 0.0929(4) 1. 0 d
Fe2 Fe0 9 d 0.5 0. 0.5 1. 0 d
Fe3 Fe0 18 f 0.2856(3) 0. 0. 1. 0 d
Fe4 Fe0 18 h 0.5015(2) 0.4985(2) 0.1567(3) 1. 0 d
C1 C0 9 e 0.5 0. 0. 0.092(12) 0 d
loop_
_atom_type_symbol
_atom_type_oxidation_number
Th0 0.000
Fe0 0.000
C0 0.000
|
1008580.cif | #------------------------------------------------------------------------------
#$Date: 2016-02-18 17:37:37 +0200 (Thu, 18 Feb 2016) $
#$Revision: 176729 $
#$URL: svn://www.crystallography.net/cod/cif/1/00/85/1008580.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_1008580
loop_
_publ_author_name
'Isnard, O'
'Soubeyroux, J L'
'Fruchart, D'
'Jacobs, T H'
'Buschow, K H J'
_publ_section_title
;
Structural and magnetic behaviour of the series Th~2~Fe~17~C~x~ (x=0 to
1.25)
;
_journal_coden_ASTM JALCEU
_journal_name_full 'Journal of Alloys Compd.'
_journal_page_first 135
_journal_page_last 145
_journal_paper_doi 10.1016/0925-8388(92)90627-L
_journal_volume 186
_journal_year 1992
_chemical_formula_structural 'Th2 Fe17 C0.624'
_chemical_formula_sum 'Fe17 Th2'
_chemical_name_systematic 'Thorium iron carbide (2/17/0.6)'
_space_group_IT_number 166
_symmetry_cell_setting trigonal
_symmetry_space_group_name_Hall '-R 3 2"'
_symmetry_space_group_name_H-M 'R -3 m :H'
_cell_angle_alpha 90
_cell_angle_beta 90
_cell_angle_gamma 120
_cell_formula_units_Z 3
_cell_length_a 8.643(1)
_cell_length_b 8.643(1)
_cell_length_c 12.516(2)
_cell_volume 809.7
_refine_ls_R_factor_all 0.019
_cod_original_sg_symbol_H-M 'R -3 m H'
_cod_database_code 1008580
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
-y,x-y,z
y-x,-x,z
-y,-x,z
x,x-y,z
y-x,y,z
-x,-y,-z
y,y-x,-z
x-y,x,-z
y,x,-z
-x,y-x,-z
x-y,-y,-z
1/3+x,2/3+y,2/3+z
2/3+x,1/3+y,1/3+z
1/3-y,2/3+x-y,2/3+z
2/3-y,1/3+x-y,1/3+z
1/3-x+y,2/3-x,2/3+z
2/3-x+y,1/3-x,1/3+z
1/3-y,2/3-x,2/3+z
2/3-y,1/3-x,1/3+z
1/3+x,2/3+x-y,2/3+z
2/3+x,1/3+x-y,1/3+z
1/3-x+y,2/3+y,2/3+z
2/3-x+y,1/3+y,1/3+z
1/3-x,2/3-y,2/3-z
2/3-x,1/3-y,1/3-z
1/3+y,2/3-x+y,2/3-z
2/3+y,1/3-x+y,1/3-z
1/3+x-y,2/3+x,2/3-z
2/3+x-y,1/3+x,1/3-z
1/3+y,2/3+x,2/3-z
2/3+y,1/3+x,1/3-z
1/3-x,2/3-x+y,2/3-z
2/3-x,1/3-x+y,1/3-z
1/3+x-y,2/3-y,2/3-z
2/3+x-y,1/3-y,1/3-z
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_symmetry_multiplicity
_atom_site_Wyckoff_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
_atom_site_attached_hydrogens
_atom_site_calc_flag
Th1 Th0 6 c 0. 0. 0.3430(6) 1. 0 d
Fe1 Fe0 6 c 0. 0. 0.0953(4) 1. 0 d
Fe2 Fe0 9 d 0.5 0. 0.5 1. 0 d
Fe3 Fe0 18 f 0.2844(3) 0. 0. 1. 0 d
Fe4 Fe0 18 h 0.5018(2) 0.4982(2) 0.1562(3) 1. 0 d
C1 C0 9 e 0.5 0. 0. 0.208(4) 0 d
loop_
_atom_type_symbol
_atom_type_oxidation_number
Th0 0.000
Fe0 0.000
C0 0.000
|
1008581.cif | #------------------------------------------------------------------------------
#$Date: 2016-02-18 17:37:37 +0200 (Thu, 18 Feb 2016) $
#$Revision: 176729 $
#$URL: svn://www.crystallography.net/cod/cif/1/00/85/1008581.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_1008581
loop_
_publ_author_name
'Isnard, O'
'Soubeyroux, J L'
'Fruchart, D'
'Jacobs, T H'
'Buschow, K H J'
_publ_section_title
;
Structural and magnetic behaviour of the series Th~2~Fe~17~C~x~ (x=0 to
1.25)
;
_journal_coden_ASTM JALCEU
_journal_name_full 'Journal of Alloys Compd.'
_journal_page_first 135
_journal_page_last 145
_journal_paper_doi 10.1016/0925-8388(92)90627-L
_journal_volume 186
_journal_year 1992
_chemical_formula_structural 'Th2 Fe17 C0.84'
_chemical_formula_sum 'Fe17 Th2'
_chemical_name_systematic 'Thorium iron carbide (2/17/0.8)'
_space_group_IT_number 166
_symmetry_cell_setting trigonal
_symmetry_space_group_name_Hall '-R 3 2"'
_symmetry_space_group_name_H-M 'R -3 m :H'
_cell_angle_alpha 90
_cell_angle_beta 90
_cell_angle_gamma 120
_cell_formula_units_Z 3
_cell_length_a 8.650(1)
_cell_length_b 8.650(1)
_cell_length_c 12.494(2)
_cell_volume 809.6
_refine_ls_R_factor_all 0.03
_cod_original_sg_symbol_H-M 'R -3 m H'
_cod_database_code 1008581
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
-y,x-y,z
y-x,-x,z
-y,-x,z
x,x-y,z
y-x,y,z
-x,-y,-z
y,y-x,-z
x-y,x,-z
y,x,-z
-x,y-x,-z
x-y,-y,-z
1/3+x,2/3+y,2/3+z
2/3+x,1/3+y,1/3+z
1/3-y,2/3+x-y,2/3+z
2/3-y,1/3+x-y,1/3+z
1/3-x+y,2/3-x,2/3+z
2/3-x+y,1/3-x,1/3+z
1/3-y,2/3-x,2/3+z
2/3-y,1/3-x,1/3+z
1/3+x,2/3+x-y,2/3+z
2/3+x,1/3+x-y,1/3+z
1/3-x+y,2/3+y,2/3+z
2/3-x+y,1/3+y,1/3+z
1/3-x,2/3-y,2/3-z
2/3-x,1/3-y,1/3-z
1/3+y,2/3-x+y,2/3-z
2/3+y,1/3-x+y,1/3-z
1/3+x-y,2/3+x,2/3-z
2/3+x-y,1/3+x,1/3-z
1/3+y,2/3+x,2/3-z
2/3+y,1/3+x,1/3-z
1/3-x,2/3-x+y,2/3-z
2/3-x,1/3-x+y,1/3-z
1/3+x-y,2/3-y,2/3-z
2/3+x-y,1/3-y,1/3-z
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_symmetry_multiplicity
_atom_site_Wyckoff_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
_atom_site_attached_hydrogens
_atom_site_calc_flag
Th1 Th0 6 c 0. 0. 0.3406(8) 1. 0 d
Fe1 Fe0 6 c 0. 0. 0.0965(5) 1. 0 d
Fe2 Fe0 9 d 0.5 0. 0.5 1. 0 d
Fe3 Fe0 18 f 0.2843(3) 0. 0. 1. 0 d
Fe4 Fe0 18 h 0.5025(3) 0.4975(3) 0.1567(4) 1. 0 d
C1 C0 9 e 0.5 0. 0. 0.280(12) 0 d
loop_
_atom_type_symbol
_atom_type_oxidation_number
Th0 0.000
Fe0 0.000
C0 0.000
|
1008582.cif | #------------------------------------------------------------------------------
#$Date: 2016-02-18 17:37:37 +0200 (Thu, 18 Feb 2016) $
#$Revision: 176729 $
#$URL: svn://www.crystallography.net/cod/cif/1/00/85/1008582.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_1008582
loop_
_publ_author_name
'Isnard, O'
'Soubeyroux, J L'
'Fruchart, D'
'Jacobs, T H'
'Buschow, K H J'
_publ_section_title
;
Structural and magnetic behaviour of the series Th~2~Fe~17~C~x~ (x=0 to
1.25)
;
_journal_coden_ASTM JALCEU
_journal_name_full 'Journal of Alloys Compd.'
_journal_page_first 135
_journal_page_last 145
_journal_paper_doi 10.1016/0925-8388(92)90627-L
_journal_volume 186
_journal_year 1992
_chemical_formula_structural 'Th2 Fe17 C1.08'
_chemical_formula_sum 'Fe17 Th2'
_chemical_name_systematic 'Thorium iron carbide (2/17/1.1)'
_space_group_IT_number 166
_symmetry_cell_setting trigonal
_symmetry_space_group_name_Hall '-R 3 2"'
_symmetry_space_group_name_H-M 'R -3 m :H'
_cell_angle_alpha 90
_cell_angle_beta 90
_cell_angle_gamma 120
_cell_formula_units_Z 3
_cell_length_a 8.699(1)
_cell_length_b 8.699(1)
_cell_length_c 12.533(2)
_cell_volume 821.3
_refine_ls_R_factor_all 0.04
_cod_original_sg_symbol_H-M 'R -3 m H'
_cod_database_code 1008582
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
-y,x-y,z
y-x,-x,z
-y,-x,z
x,x-y,z
y-x,y,z
-x,-y,-z
y,y-x,-z
x-y,x,-z
y,x,-z
-x,y-x,-z
x-y,-y,-z
1/3+x,2/3+y,2/3+z
2/3+x,1/3+y,1/3+z
1/3-y,2/3+x-y,2/3+z
2/3-y,1/3+x-y,1/3+z
1/3-x+y,2/3-x,2/3+z
2/3-x+y,1/3-x,1/3+z
1/3-y,2/3-x,2/3+z
2/3-y,1/3-x,1/3+z
1/3+x,2/3+x-y,2/3+z
2/3+x,1/3+x-y,1/3+z
1/3-x+y,2/3+y,2/3+z
2/3-x+y,1/3+y,1/3+z
1/3-x,2/3-y,2/3-z
2/3-x,1/3-y,1/3-z
1/3+y,2/3-x+y,2/3-z
2/3+y,1/3-x+y,1/3-z
1/3+x-y,2/3+x,2/3-z
2/3+x-y,1/3+x,1/3-z
1/3+y,2/3+x,2/3-z
2/3+y,1/3+x,1/3-z
1/3-x,2/3-x+y,2/3-z
2/3-x,1/3-x+y,1/3-z
1/3+x-y,2/3-y,2/3-z
2/3+x-y,1/3-y,1/3-z
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_symmetry_multiplicity
_atom_site_Wyckoff_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
_atom_site_attached_hydrogens
_atom_site_calc_flag
Th1 Th0 6 c 0. 0. 0.3409(7) 1. 0 d
Fe1 Fe0 6 c 0. 0. 0.0960(5) 1. 0 d
Fe2 Fe0 9 d 0.5 0. 0.5 1. 0 d
Fe3 Fe0 18 f 0.2830(4) 0. 0. 1. 0 d
Fe4 Fe0 18 h 0.5027(2) 0.4973(2) 0.1557(4) 1. 0 d
C1 C0 9 e 0.5 0. 0. 0.360(16) 0 d
loop_
_atom_type_symbol
_atom_type_oxidation_number
Th0 0.000
Fe0 0.000
C0 0.000
|
1008583.cif | #------------------------------------------------------------------------------
#$Date: 2016-02-18 17:37:37 +0200 (Thu, 18 Feb 2016) $
#$Revision: 176729 $
#$URL: svn://www.crystallography.net/cod/cif/1/00/85/1008583.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_1008583
loop_
_publ_author_name
'Isnard, O'
'Soubeyroux, J L'
'Fruchart, D'
'Jacobs, T H'
'Buschow, K H J'
_publ_section_title
;
Structural and magnetic behaviour of the series Th~2~Fe~17~C~x~ (x=0 to
1.25)
;
_journal_coden_ASTM JALCEU
_journal_name_full 'Journal of Alloys Compd.'
_journal_page_first 135
_journal_page_last 145
_journal_paper_doi 10.1016/0925-8388(92)90627-L
_journal_volume 186
_journal_year 1992
_chemical_formula_structural 'Th2 Fe17 C1.236'
_chemical_formula_sum 'Fe17 Th2'
_chemical_name_systematic 'Thorium iron carbide (2/17/1.2)'
_space_group_IT_number 166
_symmetry_cell_setting trigonal
_symmetry_space_group_name_Hall '-R 3 2"'
_symmetry_space_group_name_H-M 'R -3 m :H'
_cell_angle_alpha 90
_cell_angle_beta 90
_cell_angle_gamma 120
_cell_formula_units_Z 3
_cell_length_a 8.690(2)
_cell_length_b 8.690(2)
_cell_length_c 12.510(3)
_cell_volume 818.1
_refine_ls_R_factor_all 0.03
_cod_original_sg_symbol_H-M 'R -3 m H'
_cod_database_code 1008583
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
-y,x-y,z
y-x,-x,z
-y,-x,z
x,x-y,z
y-x,y,z
-x,-y,-z
y,y-x,-z
x-y,x,-z
y,x,-z
-x,y-x,-z
x-y,-y,-z
1/3+x,2/3+y,2/3+z
2/3+x,1/3+y,1/3+z
1/3-y,2/3+x-y,2/3+z
2/3-y,1/3+x-y,1/3+z
1/3-x+y,2/3-x,2/3+z
2/3-x+y,1/3-x,1/3+z
1/3-y,2/3-x,2/3+z
2/3-y,1/3-x,1/3+z
1/3+x,2/3+x-y,2/3+z
2/3+x,1/3+x-y,1/3+z
1/3-x+y,2/3+y,2/3+z
2/3-x+y,1/3+y,1/3+z
1/3-x,2/3-y,2/3-z
2/3-x,1/3-y,1/3-z
1/3+y,2/3-x+y,2/3-z
2/3+y,1/3-x+y,1/3-z
1/3+x-y,2/3+x,2/3-z
2/3+x-y,1/3+x,1/3-z
1/3+y,2/3+x,2/3-z
2/3+y,1/3+x,1/3-z
1/3-x,2/3-x+y,2/3-z
2/3-x,1/3-x+y,1/3-z
1/3+x-y,2/3-y,2/3-z
2/3+x-y,1/3-y,1/3-z
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_symmetry_multiplicity
_atom_site_Wyckoff_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
_atom_site_attached_hydrogens
_atom_site_calc_flag
Th1 Th0 6 c 0. 0. 0.3425(10) 1. 0 d
Fe1 Fe0 6 c 0. 0. 0.0953(6) 1. 0 d
Fe2 Fe0 9 d 0.5 0. 0.5 1. 0 d
Fe3 Fe0 18 f 0.2825(5) 0. 0. 1. 0 d
Fe4 Fe0 18 h 0.5028(4) 0.4972(4) 0.1555(5) 1. 0 d
C1 C0 9 e 0.5 0. 0. 0.412(12) 0 d
loop_
_atom_type_symbol
_atom_type_oxidation_number
Th0 0.000
Fe0 0.000
C0 0.000
|
1008584.cif | #------------------------------------------------------------------------------
#$Date: 2016-02-18 17:37:37 +0200 (Thu, 18 Feb 2016) $
#$Revision: 176729 $
#$URL: svn://www.crystallography.net/cod/cif/1/00/85/1008584.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_1008584
loop_
_publ_author_name
'Isnard, O'
'Soubeyroux, J L'
'Fruchart, D'
'Jacobs, T H'
'Buschow, K H J'
_publ_section_title
;
Structural and magnetic behaviour of the series Th~2~Fe~17~C~x~ (x=0 to
1.25)
;
_journal_coden_ASTM JALCEU
_journal_name_full 'Journal of Alloys Compd.'
_journal_page_first 135
_journal_page_last 145
_journal_paper_doi 10.1016/0925-8388(92)90627-L
_journal_volume 186
_journal_year 1992
_chemical_formula_structural 'Th2 Fe17 C0.276'
_chemical_formula_sum 'Fe17 Th2'
_chemical_name_systematic 'Thorium iron carbide (2/17/0.3)'
_space_group_IT_number 166
_symmetry_cell_setting trigonal
_symmetry_space_group_name_Hall '-R 3 2"'
_symmetry_space_group_name_H-M 'R -3 m :H'
_cell_angle_alpha 90
_cell_angle_beta 90
_cell_angle_gamma 120
_cell_formula_units_Z 3
_cell_length_a 8.606(1)
_cell_length_b 8.606(1)
_cell_length_c 12.492(1)
_cell_volume 801.2
_refine_ls_R_factor_all 0.019
_cod_original_sg_symbol_H-M 'R -3 m H'
_cod_database_code 1008584
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
-y,x-y,z
y-x,-x,z
-y,-x,z
x,x-y,z
y-x,y,z
-x,-y,-z
y,y-x,-z
x-y,x,-z
y,x,-z
-x,y-x,-z
x-y,-y,-z
1/3+x,2/3+y,2/3+z
2/3+x,1/3+y,1/3+z
1/3-y,2/3+x-y,2/3+z
2/3-y,1/3+x-y,1/3+z
1/3-x+y,2/3-x,2/3+z
2/3-x+y,1/3-x,1/3+z
1/3-y,2/3-x,2/3+z
2/3-y,1/3-x,1/3+z
1/3+x,2/3+x-y,2/3+z
2/3+x,1/3+x-y,1/3+z
1/3-x+y,2/3+y,2/3+z
2/3-x+y,1/3+y,1/3+z
1/3-x,2/3-y,2/3-z
2/3-x,1/3-y,1/3-z
1/3+y,2/3-x+y,2/3-z
2/3+y,1/3-x+y,1/3-z
1/3+x-y,2/3+x,2/3-z
2/3+x-y,1/3+x,1/3-z
1/3+y,2/3+x,2/3-z
2/3+y,1/3+x,1/3-z
1/3-x,2/3-x+y,2/3-z
2/3-x,1/3-x+y,1/3-z
1/3+x-y,2/3-y,2/3-z
2/3+x-y,1/3-y,1/3-z
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_symmetry_multiplicity
_atom_site_Wyckoff_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
_atom_site_attached_hydrogens
_atom_site_calc_flag
Th1 Th0 6 c 0. 0. 0.3424(8) 1. 0 d
Fe1 Fe0 6 c 0. 0. 0.0936(5) 1. 0 d
Fe2 Fe0 9 d 0.5 0. 0.5 1. 0 d
Fe3 Fe0 18 f 0.2820(4) 0. 0. 1. 0 d
Fe4 Fe0 18 h 0.5033(3) 0.4967(3) 0.1576(4) 1. 0 d
C1 C0 9 e 0.5 0. 0. 0.092(12) 0 d
loop_
_atom_type_symbol
_atom_type_oxidation_number
Th0 0.000
Fe0 0.000
C0 0.000
|
1008585.cif | #------------------------------------------------------------------------------
#$Date: 2016-02-18 17:37:37 +0200 (Thu, 18 Feb 2016) $
#$Revision: 176729 $
#$URL: svn://www.crystallography.net/cod/cif/1/00/85/1008585.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_1008585
loop_
_publ_author_name
'Isnard, O'
'Soubeyroux, J L'
'Fruchart, D'
'Jacobs, T H'
'Buschow, K H J'
_publ_section_title
;
Structural and magnetic behaviour of the series Th~2~Fe~17~C~x~ (x=0 to
1.25)
;
_journal_coden_ASTM JALCEU
_journal_name_full 'Journal of Alloys Compd.'
_journal_page_first 135
_journal_page_last 145
_journal_paper_doi 10.1016/0925-8388(92)90627-L
_journal_volume 186
_journal_year 1992
_chemical_formula_structural 'Th2 Fe17 C0.624'
_chemical_formula_sum 'Fe17 Th2'
_chemical_name_systematic 'Thorium iron carbide (2/17/0.6)'
_space_group_IT_number 166
_symmetry_cell_setting trigonal
_symmetry_space_group_name_Hall '-R 3 2"'
_symmetry_space_group_name_H-M 'R -3 m :H'
_cell_angle_alpha 90
_cell_angle_beta 90
_cell_angle_gamma 120
_cell_formula_units_Z 3
_cell_length_a 8.643(1)
_cell_length_b 8.643(1)
_cell_length_c 12.504(1)
_cell_volume 808.9
_refine_ls_R_factor_all 0.021
_cod_original_sg_symbol_H-M 'R -3 m H'
_cod_database_code 1008585
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
-y,x-y,z
y-x,-x,z
-y,-x,z
x,x-y,z
y-x,y,z
-x,-y,-z
y,y-x,-z
x-y,x,-z
y,x,-z
-x,y-x,-z
x-y,-y,-z
1/3+x,2/3+y,2/3+z
2/3+x,1/3+y,1/3+z
1/3-y,2/3+x-y,2/3+z
2/3-y,1/3+x-y,1/3+z
1/3-x+y,2/3-x,2/3+z
2/3-x+y,1/3-x,1/3+z
1/3-y,2/3-x,2/3+z
2/3-y,1/3-x,1/3+z
1/3+x,2/3+x-y,2/3+z
2/3+x,1/3+x-y,1/3+z
1/3-x+y,2/3+y,2/3+z
2/3-x+y,1/3+y,1/3+z
1/3-x,2/3-y,2/3-z
2/3-x,1/3-y,1/3-z
1/3+y,2/3-x+y,2/3-z
2/3+y,1/3-x+y,1/3-z
1/3+x-y,2/3+x,2/3-z
2/3+x-y,1/3+x,1/3-z
1/3+y,2/3+x,2/3-z
2/3+y,1/3+x,1/3-z
1/3-x,2/3-x+y,2/3-z
2/3-x,1/3-x+y,1/3-z
1/3+x-y,2/3-y,2/3-z
2/3+x-y,1/3-y,1/3-z
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_symmetry_multiplicity
_atom_site_Wyckoff_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
_atom_site_attached_hydrogens
_atom_site_calc_flag
Th1 Th0 6 c 0. 0. 0.3452(7) 1. 0 d
Fe1 Fe0 6 c 0. 0. 0.0936(5) 1. 0 d
Fe2 Fe0 9 d 0.5 0. 0.5 1. 0 d
Fe3 Fe0 18 f 0.2843(4) 0. 0. 1. 0 d
Fe4 Fe0 18 h 0.5039(3) 0.4960(3) 0.1583(4) 1. 0 d
C1 C0 9 e 0.5 0. 0. 0.208(4) 0 d
loop_
_atom_type_symbol
_atom_type_oxidation_number
Th0 0.000
Fe0 0.000
C0 0.000
|
1008586.cif | #------------------------------------------------------------------------------
#$Date: 2016-02-18 17:37:37 +0200 (Thu, 18 Feb 2016) $
#$Revision: 176729 $
#$URL: svn://www.crystallography.net/cod/cif/1/00/85/1008586.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_1008586
loop_
_publ_author_name
'Isnard, O'
'Soubeyroux, J L'
'Fruchart, D'
'Jacobs, T H'
'Buschow, K H J'
_publ_section_title
;
Structural and magnetic behaviour of the series Th~2~Fe~17~C~x~ (x=0 to
1.25)
;
_journal_coden_ASTM JALCEU
_journal_name_full 'Journal of Alloys Compd.'
_journal_page_first 135
_journal_page_last 145
_journal_paper_doi 10.1016/0925-8388(92)90627-L
_journal_volume 186
_journal_year 1992
_chemical_formula_structural 'Th2 Fe17 C0.912'
_chemical_formula_sum 'Fe17 Th2'
_chemical_name_systematic 'Thorium iron carbide (2/17/0.9)'
_space_group_IT_number 166
_symmetry_cell_setting trigonal
_symmetry_space_group_name_Hall '-R 3 2"'
_symmetry_space_group_name_H-M 'R -3 m :H'
_cell_angle_alpha 90
_cell_angle_beta 90
_cell_angle_gamma 120
_cell_formula_units_Z 3
_cell_length_a 8.666(1)
_cell_length_b 8.666(1)
_cell_length_c 12.508(1)
_cell_volume 813.5
_refine_ls_R_factor_all 0.012
_cod_original_sg_symbol_H-M 'R -3 m H'
_cod_database_code 1008586
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
-y,x-y,z
y-x,-x,z
-y,-x,z
x,x-y,z
y-x,y,z
-x,-y,-z
y,y-x,-z
x-y,x,-z
y,x,-z
-x,y-x,-z
x-y,-y,-z
1/3+x,2/3+y,2/3+z
2/3+x,1/3+y,1/3+z
1/3-y,2/3+x-y,2/3+z
2/3-y,1/3+x-y,1/3+z
1/3-x+y,2/3-x,2/3+z
2/3-x+y,1/3-x,1/3+z
1/3-y,2/3-x,2/3+z
2/3-y,1/3-x,1/3+z
1/3+x,2/3+x-y,2/3+z
2/3+x,1/3+x-y,1/3+z
1/3-x+y,2/3+y,2/3+z
2/3-x+y,1/3+y,1/3+z
1/3-x,2/3-y,2/3-z
2/3-x,1/3-y,1/3-z
1/3+y,2/3-x+y,2/3-z
2/3+y,1/3-x+y,1/3-z
1/3+x-y,2/3+x,2/3-z
2/3+x-y,1/3+x,1/3-z
1/3+y,2/3+x,2/3-z
2/3+y,1/3+x,1/3-z
1/3-x,2/3-x+y,2/3-z
2/3-x,1/3-x+y,1/3-z
1/3+x-y,2/3-y,2/3-z
2/3+x-y,1/3-y,1/3-z
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_symmetry_multiplicity
_atom_site_Wyckoff_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
_atom_site_attached_hydrogens
_atom_site_calc_flag
Th1 Th0 6 c 0. 0. 0.3412(8) 1. 0 d
Fe1 Fe0 6 c 0. 0. 0.0939(6) 1. 0 d
Fe2 Fe0 9 d 0.5 0. 0.5 1. 0 d
Fe3 Fe0 18 f 0.2792(4) 0. 0. 1. 0 d
Fe4 Fe0 18 h 0.5041(3) 0.4959(3) 0.1546(4) 1. 0 d
C1 C0 9 e 0.5 0. 0. 0.304(12) 0 d
loop_
_atom_type_symbol
_atom_type_oxidation_number
Th0 0.000
Fe0 0.000
C0 0.000
|
1008587.cif | #------------------------------------------------------------------------------
#$Date: 2016-02-18 17:37:37 +0200 (Thu, 18 Feb 2016) $
#$Revision: 176729 $
#$URL: svn://www.crystallography.net/cod/cif/1/00/85/1008587.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_1008587
loop_
_publ_author_name
'Isnard, O'
'Soubeyroux, J L'
'Fruchart, D'
'Jacobs, T H'
'Buschow, K H J'
_publ_section_title
;
Structural and magnetic behaviour of the series Th~2~Fe~17~C~x~ (x=0 to
1.25)
;
_journal_coden_ASTM JALCEU
_journal_name_full 'Journal of Alloys Compd.'
_journal_page_first 135
_journal_page_last 145
_journal_paper_doi 10.1016/0925-8388(92)90627-L
_journal_volume 186
_journal_year 1992
_chemical_formula_structural 'Th2 Fe17 C1.08'
_chemical_formula_sum 'Fe17 Th2'
_chemical_name_systematic 'Thorium iron carbide (2/17/1.1)'
_space_group_IT_number 166
_symmetry_cell_setting trigonal
_symmetry_space_group_name_Hall '-R 3 2"'
_symmetry_space_group_name_H-M 'R -3 m :H'
_cell_angle_alpha 90
_cell_angle_beta 90
_cell_angle_gamma 120
_cell_formula_units_Z 3
_cell_length_a 8.697(1)
_cell_length_b 8.697(1)
_cell_length_c 12.518(1)
_cell_volume 820.0
_refine_ls_R_factor_all 0.019
_cod_original_sg_symbol_H-M 'R -3 m H'
_cod_database_code 1008587
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
-y,x-y,z
y-x,-x,z
-y,-x,z
x,x-y,z
y-x,y,z
-x,-y,-z
y,y-x,-z
x-y,x,-z
y,x,-z
-x,y-x,-z
x-y,-y,-z
1/3+x,2/3+y,2/3+z
2/3+x,1/3+y,1/3+z
1/3-y,2/3+x-y,2/3+z
2/3-y,1/3+x-y,1/3+z
1/3-x+y,2/3-x,2/3+z
2/3-x+y,1/3-x,1/3+z
1/3-y,2/3-x,2/3+z
2/3-y,1/3-x,1/3+z
1/3+x,2/3+x-y,2/3+z
2/3+x,1/3+x-y,1/3+z
1/3-x+y,2/3+y,2/3+z
2/3-x+y,1/3+y,1/3+z
1/3-x,2/3-y,2/3-z
2/3-x,1/3-y,1/3-z
1/3+y,2/3-x+y,2/3-z
2/3+y,1/3-x+y,1/3-z
1/3+x-y,2/3+x,2/3-z
2/3+x-y,1/3+x,1/3-z
1/3+y,2/3+x,2/3-z
2/3+y,1/3+x,1/3-z
1/3-x,2/3-x+y,2/3-z
2/3-x,1/3-x+y,1/3-z
1/3+x-y,2/3-y,2/3-z
2/3+x-y,1/3-y,1/3-z
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_symmetry_multiplicity
_atom_site_Wyckoff_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
_atom_site_attached_hydrogens
_atom_site_calc_flag
Th1 Th0 6 c 0. 0. 0.3481(6) 1. 0 d
Fe1 Fe0 6 c 0. 0. 0.0943(4) 1. 0 d
Fe2 Fe0 9 d 0.5 0. 0.5 1. 0 d
Fe3 Fe0 18 f 0.2817(3) 0. 0. 1. 0 d
Fe4 Fe0 18 h 0.5045(2) 0.4955(2) 0.1619(3) 1. 0 d
C1 C0 9 e 0.5 0. 0. 0.360(4) 0 d
loop_
_atom_type_symbol
_atom_type_oxidation_number
Th0 0.000
Fe0 0.000
C0 0.000
|
1008588.cif | #------------------------------------------------------------------------------
#$Date: 2016-02-18 17:37:37 +0200 (Thu, 18 Feb 2016) $
#$Revision: 176729 $
#$URL: svn://www.crystallography.net/cod/cif/1/00/85/1008588.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_1008588
loop_
_publ_author_name
'Isnard, O'
'Soubeyroux, J L'
'Fruchart, D'
'Jacobs, T H'
'Buschow, K H J'
_publ_section_title
;
Structural and magnetic behaviour of the series Th~2~Fe~17~C~x~ (x=0 to
1.25)
;
_journal_coden_ASTM JALCEU
_journal_name_full 'Journal of Alloys Compd.'
_journal_page_first 135
_journal_page_last 145
_journal_paper_doi 10.1016/0925-8388(92)90627-L
_journal_volume 186
_journal_year 1992
_chemical_formula_structural 'Th2 Fe17 C1.164'
_chemical_formula_sum 'Fe17 Th2'
_chemical_name_systematic 'Thorium iron carbide (2/17/1.2)'
_space_group_IT_number 166
_symmetry_cell_setting trigonal
_symmetry_space_group_name_Hall '-R 3 2"'
_symmetry_space_group_name_H-M 'R -3 m :H'
_cell_angle_alpha 90
_cell_angle_beta 90
_cell_angle_gamma 120
_cell_formula_units_Z 3
_cell_length_a 8.741(1)
_cell_length_b 8.741(1)
_cell_length_c 12.558(1)
_cell_volume 830.9
_refine_ls_R_factor_all 0.035
_cod_original_sg_symbol_H-M 'R -3 m H'
_cod_database_code 1008588
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
-y,x-y,z
y-x,-x,z
-y,-x,z
x,x-y,z
y-x,y,z
-x,-y,-z
y,y-x,-z
x-y,x,-z
y,x,-z
-x,y-x,-z
x-y,-y,-z
1/3+x,2/3+y,2/3+z
2/3+x,1/3+y,1/3+z
1/3-y,2/3+x-y,2/3+z
2/3-y,1/3+x-y,1/3+z
1/3-x+y,2/3-x,2/3+z
2/3-x+y,1/3-x,1/3+z
1/3-y,2/3-x,2/3+z
2/3-y,1/3-x,1/3+z
1/3+x,2/3+x-y,2/3+z
2/3+x,1/3+x-y,1/3+z
1/3-x+y,2/3+y,2/3+z
2/3-x+y,1/3+y,1/3+z
1/3-x,2/3-y,2/3-z
2/3-x,1/3-y,1/3-z
1/3+y,2/3-x+y,2/3-z
2/3+y,1/3-x+y,1/3-z
1/3+x-y,2/3+x,2/3-z
2/3+x-y,1/3+x,1/3-z
1/3+y,2/3+x,2/3-z
2/3+y,1/3+x,1/3-z
1/3-x,2/3-x+y,2/3-z
2/3-x,1/3-x+y,1/3-z
1/3+x-y,2/3-y,2/3-z
2/3+x-y,1/3-y,1/3-z
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_symmetry_multiplicity
_atom_site_Wyckoff_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
_atom_site_attached_hydrogens
_atom_site_calc_flag
Th1 Th0 6 c 0. 0. 0.3457(8) 1. 0 d
Fe1 Fe0 6 c 0. 0. 0.0927(6) 1. 0 d
Fe2 Fe0 9 d 0.5 0. 0.5 1. 0 d
Fe3 Fe0 18 f 0.2810(5) 0. 0. 1. 0 d
Fe4 Fe0 18 h 0.5045(3) 0.4955(3) 0.1594(5) 1. 0 d
C1 C0 9 e 0.5 0. 0. 0.388(12) 0 d
loop_
_atom_type_symbol
_atom_type_oxidation_number
Th0 0.000
Fe0 0.000
C0 0.000
|
1008589.cif | #------------------------------------------------------------------------------
#$Date: 2016-02-18 17:37:37 +0200 (Thu, 18 Feb 2016) $
#$Revision: 176729 $
#$URL: svn://www.crystallography.net/cod/cif/1/00/85/1008589.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_1008589
loop_
_publ_author_name
'Boireau, A'
'Soubeyroux, J L'
'Gravereau, P'
'Olazcuaga, R'
'Le Flem, G'
_publ_section_title
;
Structure of Cu^I^~2~CrZr(PO~4~)~3~ by powder neutron diffraction
;
_journal_coden_ASTM JALCEU
_journal_name_full 'Journal of Alloys Compd.'
_journal_page_first 113
_journal_page_last 116
_journal_paper_doi 10.1016/0925-8388(92)90655-S
_journal_volume 188
_journal_year 1992
_chemical_formula_structural 'Cu2 Cr Zr (P O4)3'
_chemical_formula_sum 'Cr Cu2 O12 P3 Zr'
_chemical_name_systematic
;
Dicopper(I) chromium zirconium tris(phosphate)
;
_space_group_IT_number 167
_symmetry_cell_setting trigonal
_symmetry_space_group_name_Hall '-R 3 2"c'
_symmetry_space_group_name_H-M 'R -3 c :H'
_cell_angle_alpha 90
_cell_angle_beta 90
_cell_angle_gamma 120
_cell_formula_units_Z 6
_cell_length_a 8.7449(3)
_cell_length_b 8.7449(3)
_cell_length_c 21.819(1)
_cell_volume 1445.0
_refine_ls_R_factor_all 0.039
_cod_original_sg_symbol_H-M 'R -3 c H'
_cod_database_code 1008589
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
-y,x-y,z
y-x,-x,z
-y,-x,1/2+z
x,x-y,1/2+z
y-x,y,1/2+z
-x,-y,-z
y,y-x,-z
x-y,x,-z
y,x,1/2-z
-x,y-x,1/2-z
x-y,-y,1/2-z
1/3+x,2/3+y,2/3+z
2/3+x,1/3+y,1/3+z
1/3-y,2/3+x-y,2/3+z
2/3-y,1/3+x-y,1/3+z
1/3-x+y,2/3-x,2/3+z
2/3-x+y,1/3-x,1/3+z
1/3-y,2/3-x,1/6+z
2/3-y,1/3-x,5/6+z
1/3+x,2/3+x-y,1/6+z
2/3+x,1/3+x-y,5/6+z
1/3-x+y,2/3+y,1/6+z
2/3-x+y,1/3+y,5/6+z
1/3-x,2/3-y,2/3-z
2/3-x,1/3-y,1/3-z
1/3+y,2/3-x+y,2/3-z
2/3+y,1/3-x+y,1/3-z
1/3+x-y,2/3+x,2/3-z
2/3+x-y,1/3+x,1/3-z
1/3+y,2/3+x,1/6-z
2/3+y,1/3+x,5/6-z
1/3-x,2/3-x+y,1/6-z
2/3-x,1/3-x+y,5/6-z
1/3+x-y,2/3-y,1/6-z
2/3+x-y,1/3-y,5/6-z
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_symmetry_multiplicity
_atom_site_Wyckoff_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
_atom_site_attached_hydrogens
_atom_site_calc_flag
Cu1 Cu1+ 36 f 0.039(2) 0.156(2) 0.0046(2) 0.260(3) 0 d
Cu2 Cu1+ 36 f 0.650(4) 0.074(5) 0.295(1) 0.0733(33) 0 d
Zr1 Zr4+ 12 c 0. 0. 0.1413(2) 0.5 0 d
Cr1 Cr3+ 12 c 0. 0. 0.1413(2) 0.5 0 d
P1 P5+ 18 e 0.2884(3) 0. 0.25 1. 0 d
O1 O2- 36 f 0.1830(3) -0.0113(3) 0.1931(1) 1. 0 d
O2 O2- 36 f 0.1959(3) 0.1697(3) 0.0849(1) 1. 0 d
loop_
_atom_type_symbol
_atom_type_oxidation_number
Cu1+ 1.000
Zr4+ 4.000
Cr3+ 3.000
P5+ 5.000
O2- -2.000
|
1008590.cif | #------------------------------------------------------------------------------
#$Date: 2016-02-14 16:26:36 +0200 (Sun, 14 Feb 2016) $
#$Revision: 176435 $
#$URL: svn://www.crystallography.net/cod/cif/1/00/85/1008590.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_1008590
loop_
_publ_author_name
'Soubeyroux, J L'
'Reau, J M'
'Wahbi, M'
Senegas
'Soo, S K'
_publ_section_title
;
Neutron diffraction investigation of the Ba~1-x~Bi~x~F~2-x~ solid
solution
;
_journal_coden_ASTM SSCOA4
_journal_issue 2
_journal_name_full 'Solid State Communications'
_journal_page_first 63
_journal_page_last 70
_journal_paper_doi 10.1016/0038-1098(92)90673-W
_journal_volume 82
_journal_year 1992
_chemical_formula_structural '(Ba0.9 Bi0.1) F2.1'
_chemical_formula_sum 'Ba0.9 Bi0.1 F2.1'
_chemical_name_systematic 'Barium bismuth fluoride (0.9/0.1/2.1)'
_space_group_IT_number 225
_symmetry_cell_setting cubic
_symmetry_Int_Tables_number 225
_symmetry_space_group_name_Hall '-F 4 2 3'
_symmetry_space_group_name_H-M 'F m -3 m'
_cell_angle_alpha 90
_cell_angle_beta 90
_cell_angle_gamma 90
_cell_formula_units_Z 4
_cell_length_a 6.1557(1)
_cell_length_b 6.1557(1)
_cell_length_c 6.1557(1)
_cell_volume 233.3
_refine_ls_R_factor_all 0.041
_cod_original_formula_sum 'Ba.9 Bi.1 F2.1'
_cod_database_code 1008590
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
y,z,x
z,x,y
x,z,y
y,x,z
z,y,x
x,-y,-z
y,-z,-x
z,-x,-y
x,-z,-y
y,-x,-z
z,-y,-x
-x,y,-z
-y,z,-x
-z,x,-y
-x,z,-y
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x,-z,y
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z,-y,x
x,y,-z
y,z,-x
z,x,-y
x,z,-y
y,x,-z
z,y,-x
x,1/2+y,1/2+z
1/2+x,y,1/2+z
1/2+x,1/2+y,z
y,1/2+z,1/2+x
1/2+y,z,1/2+x
1/2+y,1/2+z,x
z,1/2+x,1/2+y
1/2+z,x,1/2+y
1/2+z,1/2+x,y
x,1/2+z,1/2+y
1/2+x,z,1/2+y
1/2+x,1/2+z,y
y,1/2+x,1/2+z
1/2+y,x,1/2+z
1/2+y,1/2+x,z
z,1/2+y,1/2+x
1/2+z,y,1/2+x
1/2+z,1/2+y,x
x,1/2-y,1/2-z
1/2+x,-y,1/2-z
1/2+x,1/2-y,-z
y,1/2-z,1/2-x
1/2+y,-z,1/2-x
1/2+y,1/2-z,-x
z,1/2-x,1/2-y
1/2+z,-x,1/2-y
1/2+z,1/2-x,-y
x,1/2-z,1/2-y
1/2+x,-z,1/2-y
1/2+x,1/2-z,-y
y,1/2-x,1/2-z
1/2+y,-x,1/2-z
1/2+y,1/2-x,-z
z,1/2-y,1/2-x
1/2+z,-y,1/2-x
1/2+z,1/2-y,-x
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1/2-x,y,1/2-z
1/2-x,1/2+y,-z
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1/2-y,z,1/2-x
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1/2-z,x,1/2-y
1/2-z,1/2+x,-y
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1/2-x,z,1/2-y
1/2-x,1/2+z,-y
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1/2-y,x,1/2-z
1/2-y,1/2+x,-z
-z,1/2+y,1/2-x
1/2-z,y,1/2-x
1/2-z,1/2+y,-x
-x,1/2-y,1/2+z
1/2-x,-y,1/2+z
1/2-x,1/2-y,z
-y,1/2-z,1/2+x
1/2-y,-z,1/2+x
1/2-y,1/2-z,x
-z,1/2-x,1/2+y
1/2-z,-x,1/2+y
1/2-z,1/2-x,y
-x,1/2-z,1/2+y
1/2-x,-z,1/2+y
1/2-x,1/2-z,y
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1/2-y,-x,1/2+z
1/2-y,1/2-x,z
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1/2-z,-y,1/2+x
1/2-z,1/2-y,x
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1/2-x,1/2-y,-z
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1/2-y,1/2-z,-x
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1/2-x,1/2+z,y
-y,1/2+x,1/2+z
1/2-y,x,1/2+z
1/2-y,1/2+x,z
-z,1/2+y,1/2+x
1/2-z,y,1/2+x
1/2-z,1/2+y,x
x,1/2-y,1/2+z
1/2+x,-y,1/2+z
1/2+x,1/2-y,z
y,1/2-z,1/2+x
1/2+y,-z,1/2+x
1/2+y,1/2-z,x
z,1/2-x,1/2+y
1/2+z,-x,1/2+y
1/2+z,1/2-x,y
x,1/2-z,1/2+y
1/2+x,-z,1/2+y
1/2+x,1/2-z,y
y,1/2-x,1/2+z
1/2+y,-x,1/2+z
1/2+y,1/2-x,z
z,1/2-y,1/2+x
1/2+z,-y,1/2+x
1/2+z,1/2-y,x
x,1/2+y,1/2-z
1/2+x,y,1/2-z
1/2+x,1/2+y,-z
y,1/2+z,1/2-x
1/2+y,z,1/2-x
1/2+y,1/2+z,-x
z,1/2+x,1/2-y
1/2+z,x,1/2-y
1/2+z,1/2+x,-y
x,1/2+z,1/2-y
1/2+x,z,1/2-y
1/2+x,1/2+z,-y
y,1/2+x,1/2-z
1/2+y,x,1/2-z
1/2+y,1/2+x,-z
z,1/2+y,1/2-x
1/2+z,y,1/2-x
1/2+z,1/2+y,-x
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_symmetry_multiplicity
_atom_site_Wyckoff_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
_atom_site_attached_hydrogens
_atom_site_calc_flag
Ba1 Ba2+ 4 a 0. 0. 0. 0.9 0 d
Bi1 Bi3+ 4 a 0. 0. 0. 0.1 0 d
F1 F1- 8 c 0.25 0.25 0.25 0.905(10) 0 d
F2 F1- 48 i 0.5 0.357(8) 0.357(8) 0.0183 0 d
F3 F1- 32 f 0.423(3) 0.423(3) 0.423(3) 0.0088 0 d
loop_
_atom_type_symbol
_atom_type_oxidation_number
Ba2+ 2.000
Bi3+ 3.000
F1- -1.000
|
1008591.cif | #------------------------------------------------------------------------------
#$Date: 2016-02-14 16:26:36 +0200 (Sun, 14 Feb 2016) $
#$Revision: 176435 $
#$URL: svn://www.crystallography.net/cod/cif/1/00/85/1008591.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_1008591
loop_
_publ_author_name
'Soubeyroux, J L'
'Reau, J M'
'Wahbi, M'
Senegas
'Soo, S K'
_publ_section_title
;
Neutron diffraction investigation of the Ba~1-x~Bi~x~F~2-x~ solid
solution
;
_journal_coden_ASTM SSCOA4
_journal_issue 2
_journal_name_full 'Solid State Communications'
_journal_page_first 63
_journal_page_last 70
_journal_paper_doi 10.1016/0038-1098(92)90673-W
_journal_volume 82
_journal_year 1992
_chemical_formula_structural '(Ba0.8 Bi0.2) F2.2'
_chemical_formula_sum 'Ba0.8 Bi0.2 F2.2'
_chemical_name_systematic 'Barium bismuth fluoride (0.8/0.2/2.2)'
_space_group_IT_number 225
_symmetry_cell_setting cubic
_symmetry_Int_Tables_number 225
_symmetry_space_group_name_Hall '-F 4 2 3'
_symmetry_space_group_name_H-M 'F m -3 m'
_cell_angle_alpha 90
_cell_angle_beta 90
_cell_angle_gamma 90
_cell_formula_units_Z 4
_cell_length_a 6.1118(1)
_cell_length_b 6.1118(1)
_cell_length_c 6.1118(1)
_cell_volume 228.3
_refine_ls_R_factor_all 0.046
_cod_original_formula_sum 'Ba.8 Bi.2 F2.2'
_cod_database_code 1008591
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
y,z,x
z,x,y
x,z,y
y,x,z
z,y,x
x,-y,-z
y,-z,-x
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z,1/2+x,1/2+y
1/2+z,x,1/2+y
1/2+z,1/2+x,y
x,1/2+z,1/2+y
1/2+x,z,1/2+y
1/2+x,1/2+z,y
y,1/2+x,1/2+z
1/2+y,x,1/2+z
1/2+y,1/2+x,z
z,1/2+y,1/2+x
1/2+z,y,1/2+x
1/2+z,1/2+y,x
x,1/2-y,1/2-z
1/2+x,-y,1/2-z
1/2+x,1/2-y,-z
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1/2+y,-z,1/2-x
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z,1/2-x,1/2-y
1/2+z,-x,1/2-y
1/2+z,1/2-x,-y
x,1/2-z,1/2-y
1/2+x,-z,1/2-y
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1/2+y,-x,1/2-z
1/2+y,1/2-x,-z
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1/2+z,-y,1/2-x
1/2+z,1/2-y,-x
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1/2-y,1/2-z,x
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1/2-z,-x,1/2+y
1/2-z,1/2-x,y
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1/2-x,-z,1/2+y
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1/2-y,x,1/2+z
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1/2-z,1/2+y,x
x,1/2-y,1/2+z
1/2+x,-y,1/2+z
1/2+x,1/2-y,z
y,1/2-z,1/2+x
1/2+y,-z,1/2+x
1/2+y,1/2-z,x
z,1/2-x,1/2+y
1/2+z,-x,1/2+y
1/2+z,1/2-x,y
x,1/2-z,1/2+y
1/2+x,-z,1/2+y
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y,1/2-x,1/2+z
1/2+y,-x,1/2+z
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z,1/2-y,1/2+x
1/2+z,-y,1/2+x
1/2+z,1/2-y,x
x,1/2+y,1/2-z
1/2+x,y,1/2-z
1/2+x,1/2+y,-z
y,1/2+z,1/2-x
1/2+y,z,1/2-x
1/2+y,1/2+z,-x
z,1/2+x,1/2-y
1/2+z,x,1/2-y
1/2+z,1/2+x,-y
x,1/2+z,1/2-y
1/2+x,z,1/2-y
1/2+x,1/2+z,-y
y,1/2+x,1/2-z
1/2+y,x,1/2-z
1/2+y,1/2+x,-z
z,1/2+y,1/2-x
1/2+z,y,1/2-x
1/2+z,1/2+y,-x
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_symmetry_multiplicity
_atom_site_Wyckoff_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
_atom_site_attached_hydrogens
_atom_site_calc_flag
Ba1 Ba2+ 4 a 0. 0. 0. 0.8 0 d
Bi1 Bi3+ 4 a 0. 0. 0. 0.2 0 d
F1 F1- 8 c 0.25 0.25 0.25 0.850(15) 0 d
F2 F1- 48 i 0.5 0.351(5) 0.351(5) 0.0308 0 d
F3 F1- 32 f 0.433(5) 0.433(5) 0.433(5) 0.0163 0 d
loop_
_atom_type_symbol
_atom_type_oxidation_number
Ba2+ 2.000
Bi3+ 3.000
F1- -1.000
|
1008592.cif | #------------------------------------------------------------------------------
#$Date: 2016-02-14 16:26:36 +0200 (Sun, 14 Feb 2016) $
#$Revision: 176435 $
#$URL: svn://www.crystallography.net/cod/cif/1/00/85/1008592.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_1008592
loop_
_publ_author_name
'Soubeyroux, J L'
'Reau, J M'
'Wahbi, M'
Senegas
'Soo, S K'
_publ_section_title
;
Neutron diffraction investigation of the Ba~1-x~Bi~x~F~2-x~ solid
solution
;
_journal_coden_ASTM SSCOA4
_journal_issue 2
_journal_name_full 'Solid State Communications'
_journal_page_first 63
_journal_page_last 70
_journal_paper_doi 10.1016/0038-1098(92)90673-W
_journal_volume 82
_journal_year 1992
_chemical_formula_structural '(Ba0.7 Bi0.3) F2.3'
_chemical_formula_sum 'Ba0.7 Bi0.3 F2.3'
_chemical_name_systematic 'Barium bismuth fluoride (0.7/0.3/2.3)'
_space_group_IT_number 225
_symmetry_cell_setting cubic
_symmetry_Int_Tables_number 225
_symmetry_space_group_name_Hall '-F 4 2 3'
_symmetry_space_group_name_H-M 'F m -3 m'
_cell_angle_alpha 90
_cell_angle_beta 90
_cell_angle_gamma 90
_cell_formula_units_Z 4
_cell_length_a 6.0773(2)
_cell_length_b 6.0773(2)
_cell_length_c 6.0773(2)
_cell_volume 224.5
_refine_ls_R_factor_all 0.031
_cod_original_formula_sum 'Ba.7 Bi.3 F2.3'
_cod_database_code 1008592
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
y,z,x
z,x,y
x,z,y
y,x,z
z,y,x
x,-y,-z
y,-z,-x
z,-x,-y
x,-z,-y
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-z,x,y
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z,-x,y
x,-z,y
y,-x,z
z,-y,x
x,y,-z
y,z,-x
z,x,-y
x,z,-y
y,x,-z
z,y,-x
x,1/2+y,1/2+z
1/2+x,y,1/2+z
1/2+x,1/2+y,z
y,1/2+z,1/2+x
1/2+y,z,1/2+x
1/2+y,1/2+z,x
z,1/2+x,1/2+y
1/2+z,x,1/2+y
1/2+z,1/2+x,y
x,1/2+z,1/2+y
1/2+x,z,1/2+y
1/2+x,1/2+z,y
y,1/2+x,1/2+z
1/2+y,x,1/2+z
1/2+y,1/2+x,z
z,1/2+y,1/2+x
1/2+z,y,1/2+x
1/2+z,1/2+y,x
x,1/2-y,1/2-z
1/2+x,-y,1/2-z
1/2+x,1/2-y,-z
y,1/2-z,1/2-x
1/2+y,-z,1/2-x
1/2+y,1/2-z,-x
z,1/2-x,1/2-y
1/2+z,-x,1/2-y
1/2+z,1/2-x,-y
x,1/2-z,1/2-y
1/2+x,-z,1/2-y
1/2+x,1/2-z,-y
y,1/2-x,1/2-z
1/2+y,-x,1/2-z
1/2+y,1/2-x,-z
z,1/2-y,1/2-x
1/2+z,-y,1/2-x
1/2+z,1/2-y,-x
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1/2-z,x,1/2-y
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1/2-z,1/2+y,-x
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1/2-x,-y,1/2+z
1/2-x,1/2-y,z
-y,1/2-z,1/2+x
1/2-y,-z,1/2+x
1/2-y,1/2-z,x
-z,1/2-x,1/2+y
1/2-z,-x,1/2+y
1/2-z,1/2-x,y
-x,1/2-z,1/2+y
1/2-x,-z,1/2+y
1/2-x,1/2-z,y
-y,1/2-x,1/2+z
1/2-y,-x,1/2+z
1/2-y,1/2-x,z
-z,1/2-y,1/2+x
1/2-z,-y,1/2+x
1/2-z,1/2-y,x
-x,1/2-y,1/2-z
1/2-x,-y,1/2-z
1/2-x,1/2-y,-z
-y,1/2-z,1/2-x
1/2-y,-z,1/2-x
1/2-y,1/2-z,-x
-z,1/2-x,1/2-y
1/2-z,-x,1/2-y
1/2-z,1/2-x,-y
-x,1/2-z,1/2-y
1/2-x,-z,1/2-y
1/2-x,1/2-z,-y
-y,1/2-x,1/2-z
1/2-y,-x,1/2-z
1/2-y,1/2-x,-z
-z,1/2-y,1/2-x
1/2-z,-y,1/2-x
1/2-z,1/2-y,-x
-x,1/2+y,1/2+z
1/2-x,y,1/2+z
1/2-x,1/2+y,z
-y,1/2+z,1/2+x
1/2-y,z,1/2+x
1/2-y,1/2+z,x
-z,1/2+x,1/2+y
1/2-z,x,1/2+y
1/2-z,1/2+x,y
-x,1/2+z,1/2+y
1/2-x,z,1/2+y
1/2-x,1/2+z,y
-y,1/2+x,1/2+z
1/2-y,x,1/2+z
1/2-y,1/2+x,z
-z,1/2+y,1/2+x
1/2-z,y,1/2+x
1/2-z,1/2+y,x
x,1/2-y,1/2+z
1/2+x,-y,1/2+z
1/2+x,1/2-y,z
y,1/2-z,1/2+x
1/2+y,-z,1/2+x
1/2+y,1/2-z,x
z,1/2-x,1/2+y
1/2+z,-x,1/2+y
1/2+z,1/2-x,y
x,1/2-z,1/2+y
1/2+x,-z,1/2+y
1/2+x,1/2-z,y
y,1/2-x,1/2+z
1/2+y,-x,1/2+z
1/2+y,1/2-x,z
z,1/2-y,1/2+x
1/2+z,-y,1/2+x
1/2+z,1/2-y,x
x,1/2+y,1/2-z
1/2+x,y,1/2-z
1/2+x,1/2+y,-z
y,1/2+z,1/2-x
1/2+y,z,1/2-x
1/2+y,1/2+z,-x
z,1/2+x,1/2-y
1/2+z,x,1/2-y
1/2+z,1/2+x,-y
x,1/2+z,1/2-y
1/2+x,z,1/2-y
1/2+x,1/2+z,-y
y,1/2+x,1/2-z
1/2+y,x,1/2-z
1/2+y,1/2+x,-z
z,1/2+y,1/2-x
1/2+z,y,1/2-x
1/2+z,1/2+y,-x
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_symmetry_multiplicity
_atom_site_Wyckoff_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
_atom_site_attached_hydrogens
_atom_site_calc_flag
Ba1 Ba2+ 4 a 0. 0. 0. 0.7 0 d
Bi1 Bi3+ 4 a 0. 0. 0. 0.3 0 d
F1 F1- 8 c 0.25 0.25 0.25 0.785(10) 0 d
F2 F1- 48 i 0.5 0.357(4) 0.357(4) 0.0408 0 d
F3 F1- 32 f 0.429(3) 0.429(3) 0.429(3) 0.03 0 d
loop_
_atom_type_symbol
_atom_type_oxidation_number
Ba2+ 2.000
Bi3+ 3.000
F1- -1.000
|
1008593.cif | #------------------------------------------------------------------------------
#$Date: 2016-02-14 16:26:36 +0200 (Sun, 14 Feb 2016) $
#$Revision: 176435 $
#$URL: svn://www.crystallography.net/cod/cif/1/00/85/1008593.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_1008593
loop_
_publ_author_name
'Soubeyroux, J L'
'Reau, J M'
'Wahbi, M'
Senegas
'Soo, S K'
_publ_section_title
;
Neutron diffraction investigation of the Ba~1-x~Bi~x~F~2-x~ solid
solution
;
_journal_coden_ASTM SSCOA4
_journal_issue 2
_journal_name_full 'Solid State Communications'
_journal_page_first 63
_journal_page_last 70
_journal_paper_doi 10.1016/0038-1098(92)90673-W
_journal_volume 82
_journal_year 1992
_chemical_formula_structural '(Ba0.6 Bi0.4) F2.4'
_chemical_formula_sum 'Ba0.6 Bi0.4 F2.4'
_chemical_name_systematic 'Barium bismuth fluoride (0.6/0.4/2.4)'
_space_group_IT_number 225
_symmetry_cell_setting cubic
_symmetry_Int_Tables_number 225
_symmetry_space_group_name_Hall '-F 4 2 3'
_symmetry_space_group_name_H-M 'F m -3 m'
_cell_angle_alpha 90
_cell_angle_beta 90
_cell_angle_gamma 90
_cell_formula_units_Z 4
_cell_length_a 6.0377(2)
_cell_length_b 6.0377(2)
_cell_length_c 6.0377(2)
_cell_volume 220.1
_refine_ls_R_factor_all 0.033
_cod_original_formula_sum 'Ba.6 Bi.4 F2.4'
_cod_database_code 1008593
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
y,z,x
z,x,y
x,z,y
y,x,z
z,y,x
x,-y,-z
y,-z,-x
z,-x,-y
x,-z,-y
y,-x,-z
z,-y,-x
-x,y,-z
-y,z,-x
-z,x,-y
-x,z,-y
-y,x,-z
-z,y,-x
-x,-y,z
-y,-z,x
-z,-x,y
-x,-z,y
-y,-x,z
-z,-y,x
-x,-y,-z
-y,-z,-x
-z,-x,-y
-x,-z,-y
-y,-x,-z
-z,-y,-x
-x,y,z
-y,z,x
-z,x,y
-x,z,y
-y,x,z
-z,y,x
x,-y,z
y,-z,x
z,-x,y
x,-z,y
y,-x,z
z,-y,x
x,y,-z
y,z,-x
z,x,-y
x,z,-y
y,x,-z
z,y,-x
x,1/2+y,1/2+z
1/2+x,y,1/2+z
1/2+x,1/2+y,z
y,1/2+z,1/2+x
1/2+y,z,1/2+x
1/2+y,1/2+z,x
z,1/2+x,1/2+y
1/2+z,x,1/2+y
1/2+z,1/2+x,y
x,1/2+z,1/2+y
1/2+x,z,1/2+y
1/2+x,1/2+z,y
y,1/2+x,1/2+z
1/2+y,x,1/2+z
1/2+y,1/2+x,z
z,1/2+y,1/2+x
1/2+z,y,1/2+x
1/2+z,1/2+y,x
x,1/2-y,1/2-z
1/2+x,-y,1/2-z
1/2+x,1/2-y,-z
y,1/2-z,1/2-x
1/2+y,-z,1/2-x
1/2+y,1/2-z,-x
z,1/2-x,1/2-y
1/2+z,-x,1/2-y
1/2+z,1/2-x,-y
x,1/2-z,1/2-y
1/2+x,-z,1/2-y
1/2+x,1/2-z,-y
y,1/2-x,1/2-z
1/2+y,-x,1/2-z
1/2+y,1/2-x,-z
z,1/2-y,1/2-x
1/2+z,-y,1/2-x
1/2+z,1/2-y,-x
-x,1/2+y,1/2-z
1/2-x,y,1/2-z
1/2-x,1/2+y,-z
-y,1/2+z,1/2-x
1/2-y,z,1/2-x
1/2-y,1/2+z,-x
-z,1/2+x,1/2-y
1/2-z,x,1/2-y
1/2-z,1/2+x,-y
-x,1/2+z,1/2-y
1/2-x,z,1/2-y
1/2-x,1/2+z,-y
-y,1/2+x,1/2-z
1/2-y,x,1/2-z
1/2-y,1/2+x,-z
-z,1/2+y,1/2-x
1/2-z,y,1/2-x
1/2-z,1/2+y,-x
-x,1/2-y,1/2+z
1/2-x,-y,1/2+z
1/2-x,1/2-y,z
-y,1/2-z,1/2+x
1/2-y,-z,1/2+x
1/2-y,1/2-z,x
-z,1/2-x,1/2+y
1/2-z,-x,1/2+y
1/2-z,1/2-x,y
-x,1/2-z,1/2+y
1/2-x,-z,1/2+y
1/2-x,1/2-z,y
-y,1/2-x,1/2+z
1/2-y,-x,1/2+z
1/2-y,1/2-x,z
-z,1/2-y,1/2+x
1/2-z,-y,1/2+x
1/2-z,1/2-y,x
-x,1/2-y,1/2-z
1/2-x,-y,1/2-z
1/2-x,1/2-y,-z
-y,1/2-z,1/2-x
1/2-y,-z,1/2-x
1/2-y,1/2-z,-x
-z,1/2-x,1/2-y
1/2-z,-x,1/2-y
1/2-z,1/2-x,-y
-x,1/2-z,1/2-y
1/2-x,-z,1/2-y
1/2-x,1/2-z,-y
-y,1/2-x,1/2-z
1/2-y,-x,1/2-z
1/2-y,1/2-x,-z
-z,1/2-y,1/2-x
1/2-z,-y,1/2-x
1/2-z,1/2-y,-x
-x,1/2+y,1/2+z
1/2-x,y,1/2+z
1/2-x,1/2+y,z
-y,1/2+z,1/2+x
1/2-y,z,1/2+x
1/2-y,1/2+z,x
-z,1/2+x,1/2+y
1/2-z,x,1/2+y
1/2-z,1/2+x,y
-x,1/2+z,1/2+y
1/2-x,z,1/2+y
1/2-x,1/2+z,y
-y,1/2+x,1/2+z
1/2-y,x,1/2+z
1/2-y,1/2+x,z
-z,1/2+y,1/2+x
1/2-z,y,1/2+x
1/2-z,1/2+y,x
x,1/2-y,1/2+z
1/2+x,-y,1/2+z
1/2+x,1/2-y,z
y,1/2-z,1/2+x
1/2+y,-z,1/2+x
1/2+y,1/2-z,x
z,1/2-x,1/2+y
1/2+z,-x,1/2+y
1/2+z,1/2-x,y
x,1/2-z,1/2+y
1/2+x,-z,1/2+y
1/2+x,1/2-z,y
y,1/2-x,1/2+z
1/2+y,-x,1/2+z
1/2+y,1/2-x,z
z,1/2-y,1/2+x
1/2+z,-y,1/2+x
1/2+z,1/2-y,x
x,1/2+y,1/2-z
1/2+x,y,1/2-z
1/2+x,1/2+y,-z
y,1/2+z,1/2-x
1/2+y,z,1/2-x
1/2+y,1/2+z,-x
z,1/2+x,1/2-y
1/2+z,x,1/2-y
1/2+z,1/2+x,-y
x,1/2+z,1/2-y
1/2+x,z,1/2-y
1/2+x,1/2+z,-y
y,1/2+x,1/2-z
1/2+y,x,1/2-z
1/2+y,1/2+x,-z
z,1/2+y,1/2-x
1/2+z,y,1/2-x
1/2+z,1/2+y,-x
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_symmetry_multiplicity
_atom_site_Wyckoff_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
_atom_site_attached_hydrogens
_atom_site_calc_flag
Ba1 Ba2+ 4 a 0. 0. 0. 0.6 0 d
Bi1 Bi3+ 4 a 0. 0. 0. 0.4 0 d
F1 F1- 8 c 0.25 0.25 0.25 0.70(2) 0 d
F2 F1- 48 i 0.5 0.357(3) 0.357(3) 0.0617 0 d
F3 F1- 32 f 0.430(3) 0.430(3) 0.430(3) 0.0325 0 d
loop_
_atom_type_symbol
_atom_type_oxidation_number
Ba2+ 2.000
Bi3+ 3.000
F1- -1.000
|
1008594.cif | #------------------------------------------------------------------------------
#$Date: 2015-01-27 21:58:39 +0200 (Tue, 27 Jan 2015) $
#$Revision: 130149 $
#$URL: svn://www.crystallography.net/cod/cif/1/00/85/1008594.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_1008594
loop_
_publ_author_name
'Opagiste, C'
'Couach, M'
'Khoder, A F'
'Abraham, R'
'Jondo, T K'
'Jorda, J L'
'Cohen-Adad, M T'
'Junod, A'
'Triscone, G'
'Muller, J'
_publ_section_title
;
A new elaboration process of the superconducting Tl~2~Ba~2~CuO~6~ phase
with T~c~=90K
;
_journal_coden_ASTM JALCEU
_journal_name_full 'Journal of Alloys Compd.'
_journal_page_first 47
_journal_page_last 52
_journal_paper_doi 10.1016/0925-8388(93)90684-F
_journal_volume 195
_journal_year 1993
_chemical_formula_structural '(Tl1.94 Cu0.06) Ba2 Cu O6'
_chemical_formula_sum 'Ba2 Cu1.06 O6 Tl1.94'
_chemical_name_systematic 'Thallium barium copper oxide (1.9/2/1.1/6)'
_space_group_IT_number 139
_symmetry_cell_setting tetragonal
_symmetry_Int_Tables_number 139
_symmetry_space_group_name_Hall '-I 4 2'
_symmetry_space_group_name_H-M 'I 4/m m m'
_cell_angle_alpha 90
_cell_angle_beta 90
_cell_angle_gamma 90
_cell_formula_units_Z 2
_cell_length_a 3.8714(5)
_cell_length_b 3.8714(5)
_cell_length_c 23.269(7)
_cell_volume 348.7
_refine_ls_R_factor_all 0.019
_cod_database_code 1008594
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
-x,-y,z
-x,y,z
x,-y,z
-y,x,z
y,-x,z
y,x,z
-y,-x,z
-x,-y,-z
x,y,-z
x,-y,-z
-x,y,-z
y,-x,-z
-y,x,-z
-y,-x,-z
y,x,-z
1/2+x,1/2+y,1/2+z
1/2-x,1/2-y,1/2+z
1/2-x,1/2+y,1/2+z
1/2+x,1/2-y,1/2+z
1/2-y,1/2+x,1/2+z
1/2+y,1/2-x,1/2+z
1/2+y,1/2+x,1/2+z
1/2-y,1/2-x,1/2+z
1/2-x,1/2-y,1/2-z
1/2+x,1/2+y,1/2-z
1/2+x,1/2-y,1/2-z
1/2-x,1/2+y,1/2-z
1/2+y,1/2-x,1/2-z
1/2-y,1/2+x,1/2-z
1/2-y,1/2-x,1/2-z
1/2+y,1/2+x,1/2-z
loop_
_atom_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_12
_atom_site_aniso_U_13
_atom_site_aniso_U_22
_atom_site_aniso_U_23
_atom_site_aniso_U_33
Ba1 0.0085(2) 0. 0. 0.0085(2) 0. 0.0123(2)
Cu2 0.0054(4) 0. 0. 0.0054(4) 0. 0.0138(6)
O1 0.003(3) 0. 0. 0.010(3) 0. 0.019(3)
O2 0.021(3) 0. 0. 0.021(3) 0. 0.007(3)
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_symmetry_multiplicity
_atom_site_Wyckoff_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
_atom_site_attached_hydrogens
_atom_site_calc_flag
Tl1 Tl3+ 32 o 0.039(1) 0.017(3) 0.29735(2) 0.1213(8) 0 d
Cu1 Cu2+ 32 o 0.039(1) 0.017(3) 0.29735(2) 0.0037(8) 0 d
Ba1 Ba2+ 4 e 0. 0. 0.08292(2) 1. 0 d
Cu2 Cu2+ 2 b 0. 0. 0.5 1. 0 d
O1 O2- 4 c 0. 0.5 0. 1. 0 d
O2 O2- 4 e 0. 0. 0.3832(2) 1. 0 d
O3 O2- 16 n 0. 0.085(4) 0.2110(3) 0.25 0 d
loop_
_atom_type_symbol
_atom_type_oxidation_number
Tl3+ 3.000
Cu2+ 2.057
Ba2+ 2.000
O2- -2.000
|
1008595.cif | #------------------------------------------------------------------------------
#$Date: 2016-02-14 16:26:36 +0200 (Sun, 14 Feb 2016) $
#$Revision: 176435 $
#$URL: svn://www.crystallography.net/cod/cif/1/00/85/1008595.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_1008595
loop_
_publ_author_name
'Moshopoulou, E'
'Bordet, P'
'Capponi, J J'
'Chaillout, C'
'Souletie, B'
'Sulpice, A'
_publ_section_title
;
Evolution of structure and superconductivity with lithium content in
Li~1-x~Ti~2~O~4~
;
_journal_coden_ASTM JALCEU
_journal_name_full 'Journal of Alloys Compd.'
_journal_page_first 81
_journal_page_last 84
_journal_paper_doi 10.1016/0925-8388(93)90692-G
_journal_volume 195
_journal_year 1993
_chemical_formula_structural 'Li0.93 Ti2 O4'
_chemical_formula_sum 'Li0.93 O4 Ti2'
_chemical_name_systematic 'Lithium titanium oxide (0.9/2/4)'
_space_group_IT_number 227
_symmetry_cell_setting cubic
_symmetry_space_group_name_Hall '-F 4vw 2vw 3'
_symmetry_space_group_name_H-M 'F d -3 m :2'
_cell_angle_alpha 90
_cell_angle_beta 90
_cell_angle_gamma 90
_cell_formula_units_Z 8
_cell_length_a 8.398(1)
_cell_length_b 8.398(1)
_cell_length_c 8.398(1)
_cell_volume 592.3
_refine_ls_R_factor_all 0.007
_cod_original_sg_symbol_H-M 'F d -3 m Z'
_cod_original_formula_sum 'Li.93 O4 Ti2'
_cod_database_code 1008595
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
x,1/4-y,1/4-z
1/4-x,y,1/4-z
1/4-x,1/4-y,z
y,z,x
1/4-y,1/4-z,x
y,1/4-z,1/4-x
1/4-y,z,1/4-x
z,x,y
1/4-z,x,1/4-y
1/4-z,1/4-x,y
z,1/4-x,1/4-y
x,z,y
x,1/4-z,1/4-y
1/4-x,1/4-z,y
1/4-x,z,1/4-y
y,x,z
1/4-y,x,1/4-z
y,1/4-x,1/4-z
1/4-y,1/4-x,z
z,y,x
1/4-z,1/4-y,x
1/4-z,y,1/4-x
z,1/4-y,1/4-x
-x,-y,-z
-x,3/4+y,3/4+z
3/4+x,-y,3/4+z
3/4+x,3/4+y,-z
-y,-z,-x
3/4+y,3/4+z,-x
-y,3/4+z,3/4+x
3/4+y,-z,3/4+x
-z,-x,-y
3/4+z,-x,3/4+y
3/4+z,3/4+x,-y
-z,3/4+x,3/4+y
-x,-z,-y
-x,3/4+z,3/4+y
3/4+x,3/4+z,-y
3/4+x,-z,3/4+y
-y,-x,-z
3/4+y,-x,3/4+z
-y,3/4+x,3/4+z
3/4+y,3/4+x,-z
-z,-y,-x
3/4+z,3/4+y,-x
3/4+z,-y,3/4+x
-z,3/4+y,3/4+x
x,1/2+y,1/2+z
1/2+x,y,1/2+z
1/2+x,1/2+y,z
x,3/4-y,3/4-z
1/2+x,1/4-y,3/4-z
1/2+x,3/4-y,1/4-z
1/4-x,1/2+y,3/4-z
3/4-x,y,3/4-z
3/4-x,1/2+y,1/4-z
1/4-x,3/4-y,1/2+z
3/4-x,1/4-y,1/2+z
3/4-x,3/4-y,z
y,1/2+z,1/2+x
1/2+y,z,1/2+x
1/2+y,1/2+z,x
1/4-y,3/4-z,1/2+x
3/4-y,1/4-z,1/2+x
3/4-y,3/4-z,x
y,3/4-z,3/4-x
1/2+y,1/4-z,3/4-x
1/2+y,3/4-z,1/4-x
1/4-y,1/2+z,3/4-x
3/4-y,z,3/4-x
3/4-y,1/2+z,1/4-x
z,1/2+x,1/2+y
1/2+z,x,1/2+y
1/2+z,1/2+x,y
1/4-z,1/2+x,3/4-y
3/4-z,x,3/4-y
3/4-z,1/2+x,1/4-y
1/4-z,3/4-x,1/2+y
3/4-z,1/4-x,1/2+y
3/4-z,3/4-x,y
z,3/4-x,3/4-y
1/2+z,1/4-x,3/4-y
1/2+z,3/4-x,1/4-y
x,1/2+z,1/2+y
1/2+x,z,1/2+y
1/2+x,1/2+z,y
x,3/4-z,3/4-y
1/2+x,1/4-z,3/4-y
1/2+x,3/4-z,1/4-y
1/4-x,3/4-z,1/2+y
3/4-x,1/4-z,1/2+y
3/4-x,3/4-z,y
1/4-x,1/2+z,3/4-y
3/4-x,z,3/4-y
3/4-x,1/2+z,1/4-y
y,1/2+x,1/2+z
1/2+y,x,1/2+z
1/2+y,1/2+x,z
1/4-y,1/2+x,3/4-z
3/4-y,x,3/4-z
3/4-y,1/2+x,1/4-z
y,3/4-x,3/4-z
1/2+y,1/4-x,3/4-z
1/2+y,3/4-x,1/4-z
1/4-y,3/4-x,1/2+z
3/4-y,1/4-x,1/2+z
3/4-y,3/4-x,z
z,1/2+y,1/2+x
1/2+z,y,1/2+x
1/2+z,1/2+y,x
1/4-z,3/4-y,1/2+x
3/4-z,1/4-y,1/2+x
3/4-z,3/4-y,x
1/4-z,1/2+y,3/4-x
3/4-z,y,3/4-x
3/4-z,1/2+y,1/4-x
z,3/4-y,3/4-x
1/2+z,1/4-y,3/4-x
1/2+z,3/4-y,1/4-x
-x,1/2-y,1/2-z
1/2-x,-y,1/2-z
1/2-x,1/2-y,-z
-x,1/4+y,1/4+z
1/2-x,3/4+y,1/4+z
1/2-x,1/4+y,3/4+z
3/4+x,1/2-y,1/4+z
1/4+x,-y,1/4+z
1/4+x,1/2-y,3/4+z
3/4+x,1/4+y,1/2-z
1/4+x,3/4+y,1/2-z
1/4+x,1/4+y,-z
-y,1/2-z,1/2-x
1/2-y,-z,1/2-x
1/2-y,1/2-z,-x
3/4+y,1/4+z,1/2-x
1/4+y,3/4+z,1/2-x
1/4+y,1/4+z,-x
-y,1/4+z,1/4+x
1/2-y,3/4+z,1/4+x
1/2-y,1/4+z,3/4+x
3/4+y,1/2-z,1/4+x
1/4+y,-z,1/4+x
1/4+y,1/2-z,3/4+x
-z,1/2-x,1/2-y
1/2-z,-x,1/2-y
1/2-z,1/2-x,-y
3/4+z,1/2-x,1/4+y
1/4+z,-x,1/4+y
1/4+z,1/2-x,3/4+y
3/4+z,1/4+x,1/2-y
1/4+z,3/4+x,1/2-y
1/4+z,1/4+x,-y
-z,1/4+x,1/4+y
1/2-z,3/4+x,1/4+y
1/2-z,1/4+x,3/4+y
-x,1/2-z,1/2-y
1/2-x,-z,1/2-y
1/2-x,1/2-z,-y
-x,1/4+z,1/4+y
1/2-x,3/4+z,1/4+y
1/2-x,1/4+z,3/4+y
3/4+x,1/4+z,1/2-y
1/4+x,3/4+z,1/2-y
1/4+x,1/4+z,-y
3/4+x,1/2-z,1/4+y
1/4+x,-z,1/4+y
1/4+x,1/2-z,3/4+y
-y,1/2-x,1/2-z
1/2-y,-x,1/2-z
1/2-y,1/2-x,-z
3/4+y,1/2-x,1/4+z
1/4+y,-x,1/4+z
1/4+y,1/2-x,3/4+z
-y,1/4+x,1/4+z
1/2-y,3/4+x,1/4+z
1/2-y,1/4+x,3/4+z
3/4+y,1/4+x,1/2-z
1/4+y,3/4+x,1/2-z
1/4+y,1/4+x,-z
-z,1/2-y,1/2-x
1/2-z,-y,1/2-x
1/2-z,1/2-y,-x
3/4+z,1/4+y,1/2-x
1/4+z,3/4+y,1/2-x
1/4+z,1/4+y,-x
3/4+z,1/2-y,1/4+x
1/4+z,-y,1/4+x
1/4+z,1/2-y,3/4+x
-z,1/4+y,1/4+x
1/2-z,3/4+y,1/4+x
1/2-z,1/4+y,3/4+x
loop_
_atom_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_12
_atom_site_aniso_U_13
_atom_site_aniso_U_22
_atom_site_aniso_U_23
_atom_site_aniso_U_33
O1 0.00614(6) -0.00032(6) -0.00032(6) 0.00614(6) -0.00032(6) 0.00614(6)
Li1 0.0110(5) 0. 0. 0.0110(5) 0. 0.0110(5)
Ti1 0.00584(2) -0.00083(2) -0.00083(2) 0.00584(2) -0.00083(2) 0.00584(2)
Ti2 0.00584(2) -0.00083(2) -0.00083(2) 0.00584(2) -0.00083(2) 0.00584(2)
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_symmetry_multiplicity
_atom_site_Wyckoff_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
_atom_site_attached_hydrogens
_atom_site_calc_flag
O1 O2- 32 e 0.26261(3) 0.26261(3) 0.26261(3) 1. 0 d
Li1 Li1+ 8 a 0.125 0.125 0.125 0.93(1) 0 d
Ti1 Ti4+ 16 d 0.5 0.5 0.5 0.9978(5) 0 d
Ti2 Ti4+ 16 c 0. 0. 0. 0.0022(5) 0 d
loop_
_atom_type_symbol
_atom_type_oxidation_number
O2- -2.000
Li1+ 1.000
Ti4+ 3.535
|
1008596.cif | #------------------------------------------------------------------------------
#$Date: 2016-02-14 16:26:36 +0200 (Sun, 14 Feb 2016) $
#$Revision: 176435 $
#$URL: svn://www.crystallography.net/cod/cif/1/00/85/1008596.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_1008596
loop_
_publ_author_name
'Moshopoulou, E'
'Bordet, P'
'Capponi, J J'
'Chaillout, C'
'Souletie, B'
'Sulpice, A'
_publ_section_title
;
Evolution of structure and superconductivity with lithium content in
Li~1-x~Ti~2~O~4~
;
_journal_coden_ASTM JALCEU
_journal_name_full 'Journal of Alloys Compd.'
_journal_page_first 81
_journal_page_last 84
_journal_paper_doi 10.1016/0925-8388(93)90692-G
_journal_volume 195
_journal_year 1993
_chemical_formula_structural 'Li0.89 Ti2 O4'
_chemical_formula_sum 'Li0.89 O4 Ti2'
_chemical_name_systematic 'Lithium titanium oxide (0.9/2/4)'
_space_group_IT_number 227
_symmetry_cell_setting cubic
_symmetry_space_group_name_Hall '-F 4vw 2vw 3'
_symmetry_space_group_name_H-M 'F d -3 m :2'
_cell_angle_alpha 90
_cell_angle_beta 90
_cell_angle_gamma 90
_cell_formula_units_Z 8
_cell_length_a 8.387(1)
_cell_length_b 8.387(1)
_cell_length_c 8.387(1)
_cell_volume 590.0
_refine_ls_R_factor_all 0.01
_cod_original_sg_symbol_H-M 'F d -3 m Z'
_cod_original_formula_sum 'Li.89 O4 Ti2'
_cod_database_code 1008596
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
x,1/4-y,1/4-z
1/4-x,y,1/4-z
1/4-x,1/4-y,z
y,z,x
1/4-y,1/4-z,x
y,1/4-z,1/4-x
1/4-y,z,1/4-x
z,x,y
1/4-z,x,1/4-y
1/4-z,1/4-x,y
z,1/4-x,1/4-y
x,z,y
x,1/4-z,1/4-y
1/4-x,1/4-z,y
1/4-x,z,1/4-y
y,x,z
1/4-y,x,1/4-z
y,1/4-x,1/4-z
1/4-y,1/4-x,z
z,y,x
1/4-z,1/4-y,x
1/4-z,y,1/4-x
z,1/4-y,1/4-x
-x,-y,-z
-x,3/4+y,3/4+z
3/4+x,-y,3/4+z
3/4+x,3/4+y,-z
-y,-z,-x
3/4+y,3/4+z,-x
-y,3/4+z,3/4+x
3/4+y,-z,3/4+x
-z,-x,-y
3/4+z,-x,3/4+y
3/4+z,3/4+x,-y
-z,3/4+x,3/4+y
-x,-z,-y
-x,3/4+z,3/4+y
3/4+x,3/4+z,-y
3/4+x,-z,3/4+y
-y,-x,-z
3/4+y,-x,3/4+z
-y,3/4+x,3/4+z
3/4+y,3/4+x,-z
-z,-y,-x
3/4+z,3/4+y,-x
3/4+z,-y,3/4+x
-z,3/4+y,3/4+x
x,1/2+y,1/2+z
1/2+x,y,1/2+z
1/2+x,1/2+y,z
x,3/4-y,3/4-z
1/2+x,1/4-y,3/4-z
1/2+x,3/4-y,1/4-z
1/4-x,1/2+y,3/4-z
3/4-x,y,3/4-z
3/4-x,1/2+y,1/4-z
1/4-x,3/4-y,1/2+z
3/4-x,1/4-y,1/2+z
3/4-x,3/4-y,z
y,1/2+z,1/2+x
1/2+y,z,1/2+x
1/2+y,1/2+z,x
1/4-y,3/4-z,1/2+x
3/4-y,1/4-z,1/2+x
3/4-y,3/4-z,x
y,3/4-z,3/4-x
1/2+y,1/4-z,3/4-x
1/2+y,3/4-z,1/4-x
1/4-y,1/2+z,3/4-x
3/4-y,z,3/4-x
3/4-y,1/2+z,1/4-x
z,1/2+x,1/2+y
1/2+z,x,1/2+y
1/2+z,1/2+x,y
1/4-z,1/2+x,3/4-y
3/4-z,x,3/4-y
3/4-z,1/2+x,1/4-y
1/4-z,3/4-x,1/2+y
3/4-z,1/4-x,1/2+y
3/4-z,3/4-x,y
z,3/4-x,3/4-y
1/2+z,1/4-x,3/4-y
1/2+z,3/4-x,1/4-y
x,1/2+z,1/2+y
1/2+x,z,1/2+y
1/2+x,1/2+z,y
x,3/4-z,3/4-y
1/2+x,1/4-z,3/4-y
1/2+x,3/4-z,1/4-y
1/4-x,3/4-z,1/2+y
3/4-x,1/4-z,1/2+y
3/4-x,3/4-z,y
1/4-x,1/2+z,3/4-y
3/4-x,z,3/4-y
3/4-x,1/2+z,1/4-y
y,1/2+x,1/2+z
1/2+y,x,1/2+z
1/2+y,1/2+x,z
1/4-y,1/2+x,3/4-z
3/4-y,x,3/4-z
3/4-y,1/2+x,1/4-z
y,3/4-x,3/4-z
1/2+y,1/4-x,3/4-z
1/2+y,3/4-x,1/4-z
1/4-y,3/4-x,1/2+z
3/4-y,1/4-x,1/2+z
3/4-y,3/4-x,z
z,1/2+y,1/2+x
1/2+z,y,1/2+x
1/2+z,1/2+y,x
1/4-z,3/4-y,1/2+x
3/4-z,1/4-y,1/2+x
3/4-z,3/4-y,x
1/4-z,1/2+y,3/4-x
3/4-z,y,3/4-x
3/4-z,1/2+y,1/4-x
z,3/4-y,3/4-x
1/2+z,1/4-y,3/4-x
1/2+z,3/4-y,1/4-x
-x,1/2-y,1/2-z
1/2-x,-y,1/2-z
1/2-x,1/2-y,-z
-x,1/4+y,1/4+z
1/2-x,3/4+y,1/4+z
1/2-x,1/4+y,3/4+z
3/4+x,1/2-y,1/4+z
1/4+x,-y,1/4+z
1/4+x,1/2-y,3/4+z
3/4+x,1/4+y,1/2-z
1/4+x,3/4+y,1/2-z
1/4+x,1/4+y,-z
-y,1/2-z,1/2-x
1/2-y,-z,1/2-x
1/2-y,1/2-z,-x
3/4+y,1/4+z,1/2-x
1/4+y,3/4+z,1/2-x
1/4+y,1/4+z,-x
-y,1/4+z,1/4+x
1/2-y,3/4+z,1/4+x
1/2-y,1/4+z,3/4+x
3/4+y,1/2-z,1/4+x
1/4+y,-z,1/4+x
1/4+y,1/2-z,3/4+x
-z,1/2-x,1/2-y
1/2-z,-x,1/2-y
1/2-z,1/2-x,-y
3/4+z,1/2-x,1/4+y
1/4+z,-x,1/4+y
1/4+z,1/2-x,3/4+y
3/4+z,1/4+x,1/2-y
1/4+z,3/4+x,1/2-y
1/4+z,1/4+x,-y
-z,1/4+x,1/4+y
1/2-z,3/4+x,1/4+y
1/2-z,1/4+x,3/4+y
-x,1/2-z,1/2-y
1/2-x,-z,1/2-y
1/2-x,1/2-z,-y
-x,1/4+z,1/4+y
1/2-x,3/4+z,1/4+y
1/2-x,1/4+z,3/4+y
3/4+x,1/4+z,1/2-y
1/4+x,3/4+z,1/2-y
1/4+x,1/4+z,-y
3/4+x,1/2-z,1/4+y
1/4+x,-z,1/4+y
1/4+x,1/2-z,3/4+y
-y,1/2-x,1/2-z
1/2-y,-x,1/2-z
1/2-y,1/2-x,-z
3/4+y,1/2-x,1/4+z
1/4+y,-x,1/4+z
1/4+y,1/2-x,3/4+z
-y,1/4+x,1/4+z
1/2-y,3/4+x,1/4+z
1/2-y,1/4+x,3/4+z
3/4+y,1/4+x,1/2-z
1/4+y,3/4+x,1/2-z
1/4+y,1/4+x,-z
-z,1/2-y,1/2-x
1/2-z,-y,1/2-x
1/2-z,1/2-y,-x
3/4+z,1/4+y,1/2-x
1/4+z,3/4+y,1/2-x
1/4+z,1/4+y,-x
3/4+z,1/2-y,1/4+x
1/4+z,-y,1/4+x
1/4+z,1/2-y,3/4+x
-z,1/4+y,1/4+x
1/2-z,3/4+y,1/4+x
1/2-z,1/4+y,3/4+x
loop_
_atom_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_12
_atom_site_aniso_U_13
_atom_site_aniso_U_22
_atom_site_aniso_U_23
_atom_site_aniso_U_33
O1 0.00698(8) -0.00020(8) -0.00020(8) 0.00698(8) -0.00020(8) 0.00698(8)
Li1 0.0120(7) 0. 0. 0.0120(7) 0. 0.0120(7)
Ti1 0.00689(3) -0.00084(8) -0.00084(8) 0.00689(3) -0.00084(8) 0.00689(3)
Ti2 0.00689(3) -0.00084(8) -0.00084(8) 0.00689(3) -0.00084(8) 0.00689(3)
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_symmetry_multiplicity
_atom_site_Wyckoff_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
_atom_site_attached_hydrogens
_atom_site_calc_flag
O1 O2- 32 e 0.26267(4) 0.26267(4) 0.26267(4) 1. 0 d
Li1 Li1+ 8 a 0.125 0.125 0.125 0.89(2) 0 d
Ti1 Ti4+ 16 d 0.5 0.5 0.5 0.9925(7) 0 d
Ti2 Ti4+ 16 c 0. 0. 0. 0.0075(7) 0 d
loop_
_atom_type_symbol
_atom_type_oxidation_number
O2- -2.000
Li1+ 1.000
Ti4+ 3.555
|
1008597.cif | #------------------------------------------------------------------------------
#$Date: 2016-02-14 16:26:36 +0200 (Sun, 14 Feb 2016) $
#$Revision: 176435 $
#$URL: svn://www.crystallography.net/cod/cif/1/00/85/1008597.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_1008597
loop_
_publ_author_name
'Moshopoulou, E'
'Bordet, P'
'Capponi, J J'
'Chaillout, C'
'Souletie, B'
'Sulpice, A'
_publ_section_title
;
Evolution of structure and superconductivity with lithium content in
Li~1-x~Ti~2~O~4~
;
_journal_coden_ASTM JALCEU
_journal_name_full 'Journal of Alloys Compd.'
_journal_page_first 81
_journal_page_last 84
_journal_paper_doi 10.1016/0925-8388(93)90692-G
_journal_volume 195
_journal_year 1993
_chemical_formula_structural 'Li0.86 Ti2 O4'
_chemical_formula_sum 'Li0.86 O4 Ti2'
_chemical_name_systematic 'Lithium titanium oxide (0.9/2/4)'
_space_group_IT_number 227
_symmetry_cell_setting cubic
_symmetry_space_group_name_Hall '-F 4vw 2vw 3'
_symmetry_space_group_name_H-M 'F d -3 m :2'
_cell_angle_alpha 90
_cell_angle_beta 90
_cell_angle_gamma 90
_cell_formula_units_Z 8
_cell_length_a 8.386(1)
_cell_length_b 8.386(1)
_cell_length_c 8.386(1)
_cell_volume 589.7
_refine_ls_R_factor_all 0.012
_cod_original_sg_symbol_H-M 'F d -3 m Z'
_cod_original_formula_sum 'Li.86 O4 Ti2'
_cod_database_code 1008597
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
x,1/4-y,1/4-z
1/4-x,y,1/4-z
1/4-x,1/4-y,z
y,z,x
1/4-y,1/4-z,x
y,1/4-z,1/4-x
1/4-y,z,1/4-x
z,x,y
1/4-z,x,1/4-y
1/4-z,1/4-x,y
z,1/4-x,1/4-y
x,z,y
x,1/4-z,1/4-y
1/4-x,1/4-z,y
1/4-x,z,1/4-y
y,x,z
1/4-y,x,1/4-z
y,1/4-x,1/4-z
1/4-y,1/4-x,z
z,y,x
1/4-z,1/4-y,x
1/4-z,y,1/4-x
z,1/4-y,1/4-x
-x,-y,-z
-x,3/4+y,3/4+z
3/4+x,-y,3/4+z
3/4+x,3/4+y,-z
-y,-z,-x
3/4+y,3/4+z,-x
-y,3/4+z,3/4+x
3/4+y,-z,3/4+x
-z,-x,-y
3/4+z,-x,3/4+y
3/4+z,3/4+x,-y
-z,3/4+x,3/4+y
-x,-z,-y
-x,3/4+z,3/4+y
3/4+x,3/4+z,-y
3/4+x,-z,3/4+y
-y,-x,-z
3/4+y,-x,3/4+z
-y,3/4+x,3/4+z
3/4+y,3/4+x,-z
-z,-y,-x
3/4+z,3/4+y,-x
3/4+z,-y,3/4+x
-z,3/4+y,3/4+x
x,1/2+y,1/2+z
1/2+x,y,1/2+z
1/2+x,1/2+y,z
x,3/4-y,3/4-z
1/2+x,1/4-y,3/4-z
1/2+x,3/4-y,1/4-z
1/4-x,1/2+y,3/4-z
3/4-x,y,3/4-z
3/4-x,1/2+y,1/4-z
1/4-x,3/4-y,1/2+z
3/4-x,1/4-y,1/2+z
3/4-x,3/4-y,z
y,1/2+z,1/2+x
1/2+y,z,1/2+x
1/2+y,1/2+z,x
1/4-y,3/4-z,1/2+x
3/4-y,1/4-z,1/2+x
3/4-y,3/4-z,x
y,3/4-z,3/4-x
1/2+y,1/4-z,3/4-x
1/2+y,3/4-z,1/4-x
1/4-y,1/2+z,3/4-x
3/4-y,z,3/4-x
3/4-y,1/2+z,1/4-x
z,1/2+x,1/2+y
1/2+z,x,1/2+y
1/2+z,1/2+x,y
1/4-z,1/2+x,3/4-y
3/4-z,x,3/4-y
3/4-z,1/2+x,1/4-y
1/4-z,3/4-x,1/2+y
3/4-z,1/4-x,1/2+y
3/4-z,3/4-x,y
z,3/4-x,3/4-y
1/2+z,1/4-x,3/4-y
1/2+z,3/4-x,1/4-y
x,1/2+z,1/2+y
1/2+x,z,1/2+y
1/2+x,1/2+z,y
x,3/4-z,3/4-y
1/2+x,1/4-z,3/4-y
1/2+x,3/4-z,1/4-y
1/4-x,3/4-z,1/2+y
3/4-x,1/4-z,1/2+y
3/4-x,3/4-z,y
1/4-x,1/2+z,3/4-y
3/4-x,z,3/4-y
3/4-x,1/2+z,1/4-y
y,1/2+x,1/2+z
1/2+y,x,1/2+z
1/2+y,1/2+x,z
1/4-y,1/2+x,3/4-z
3/4-y,x,3/4-z
3/4-y,1/2+x,1/4-z
y,3/4-x,3/4-z
1/2+y,1/4-x,3/4-z
1/2+y,3/4-x,1/4-z
1/4-y,3/4-x,1/2+z
3/4-y,1/4-x,1/2+z
3/4-y,3/4-x,z
z,1/2+y,1/2+x
1/2+z,y,1/2+x
1/2+z,1/2+y,x
1/4-z,3/4-y,1/2+x
3/4-z,1/4-y,1/2+x
3/4-z,3/4-y,x
1/4-z,1/2+y,3/4-x
3/4-z,y,3/4-x
3/4-z,1/2+y,1/4-x
z,3/4-y,3/4-x
1/2+z,1/4-y,3/4-x
1/2+z,3/4-y,1/4-x
-x,1/2-y,1/2-z
1/2-x,-y,1/2-z
1/2-x,1/2-y,-z
-x,1/4+y,1/4+z
1/2-x,3/4+y,1/4+z
1/2-x,1/4+y,3/4+z
3/4+x,1/2-y,1/4+z
1/4+x,-y,1/4+z
1/4+x,1/2-y,3/4+z
3/4+x,1/4+y,1/2-z
1/4+x,3/4+y,1/2-z
1/4+x,1/4+y,-z
-y,1/2-z,1/2-x
1/2-y,-z,1/2-x
1/2-y,1/2-z,-x
3/4+y,1/4+z,1/2-x
1/4+y,3/4+z,1/2-x
1/4+y,1/4+z,-x
-y,1/4+z,1/4+x
1/2-y,3/4+z,1/4+x
1/2-y,1/4+z,3/4+x
3/4+y,1/2-z,1/4+x
1/4+y,-z,1/4+x
1/4+y,1/2-z,3/4+x
-z,1/2-x,1/2-y
1/2-z,-x,1/2-y
1/2-z,1/2-x,-y
3/4+z,1/2-x,1/4+y
1/4+z,-x,1/4+y
1/4+z,1/2-x,3/4+y
3/4+z,1/4+x,1/2-y
1/4+z,3/4+x,1/2-y
1/4+z,1/4+x,-y
-z,1/4+x,1/4+y
1/2-z,3/4+x,1/4+y
1/2-z,1/4+x,3/4+y
-x,1/2-z,1/2-y
1/2-x,-z,1/2-y
1/2-x,1/2-z,-y
-x,1/4+z,1/4+y
1/2-x,3/4+z,1/4+y
1/2-x,1/4+z,3/4+y
3/4+x,1/4+z,1/2-y
1/4+x,3/4+z,1/2-y
1/4+x,1/4+z,-y
3/4+x,1/2-z,1/4+y
1/4+x,-z,1/4+y
1/4+x,1/2-z,3/4+y
-y,1/2-x,1/2-z
1/2-y,-x,1/2-z
1/2-y,1/2-x,-z
3/4+y,1/2-x,1/4+z
1/4+y,-x,1/4+z
1/4+y,1/2-x,3/4+z
-y,1/4+x,1/4+z
1/2-y,3/4+x,1/4+z
1/2-y,1/4+x,3/4+z
3/4+y,1/4+x,1/2-z
1/4+y,3/4+x,1/2-z
1/4+y,1/4+x,-z
-z,1/2-y,1/2-x
1/2-z,-y,1/2-x
1/2-z,1/2-y,-x
3/4+z,1/4+y,1/2-x
1/4+z,3/4+y,1/2-x
1/4+z,1/4+y,-x
3/4+z,1/2-y,1/4+x
1/4+z,-y,1/4+x
1/4+z,1/2-y,3/4+x
-z,1/4+y,1/4+x
1/2-z,3/4+y,1/4+x
1/2-z,1/4+y,3/4+x
loop_
_atom_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_12
_atom_site_aniso_U_13
_atom_site_aniso_U_22
_atom_site_aniso_U_23
_atom_site_aniso_U_33
O1 0.0077(1) .00000(9) .00000(9) 0.0077(1) .00000(9) 0.0077(1)
Li1 0.0108(8) 0. 0. 0.0108(8) 0. 0.0108(8)
Ti1 0.00802(4) -0.00074(3) -0.00074(3) 0.00802(4) -0.00074(3) 0.00802(4)
Ti2 0.00802(4) -0.00074(3) -0.00074(3) 0.00802(4) -0.00074(3) 0.00802(4)
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_symmetry_multiplicity
_atom_site_Wyckoff_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
_atom_site_attached_hydrogens
_atom_site_calc_flag
O1 O2- 32 e 0.26220(5) 0.26220(5) 0.26220(5) 1. 0 d
Li1 Li1+ 8 a 0.125 0.125 0.125 0.86(2) 0 d
Ti1 Ti4+ 16 d 0.5 0.5 0.5 0.9816(9) 0 d
Ti2 Ti4+ 16 c 0. 0. 0. 0.0184(9) 0 d
loop_
_atom_type_symbol
_atom_type_oxidation_number
O2- -2.000
Li1+ 1.000
Ti4+ 3.570
|
1008598.cif | #------------------------------------------------------------------------------
#$Date: 2016-02-14 16:26:36 +0200 (Sun, 14 Feb 2016) $
#$Revision: 176435 $
#$URL: svn://www.crystallography.net/cod/cif/1/00/85/1008598.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_1008598
loop_
_publ_author_name
'Soubeyroux, J L'
'Fruchart, D'
'Lorthioir, G'
'Ochin, P'
'Colin, D'
_publ_section_title
;
Structural study of the hydrides NiTiH~x~ (x=1.0 and 1.4)
;
_journal_coden_ASTM JALCEU
_journal_name_full 'Journal of Alloys Compd.'
_journal_page_first 127
_journal_page_last 132
_journal_paper_doi 10.1016/0925-8388(93)90582-8
_journal_volume 196
_journal_year 1993
_chemical_formula_structural 'Ni Ti H0.95'
_chemical_formula_sum 'H0.95 Ni Ti'
_chemical_name_systematic 'Nickel titanium hydride (1/1/0.95)'
_space_group_IT_number 139
_symmetry_cell_setting tetragonal
_symmetry_Int_Tables_number 139
_symmetry_space_group_name_Hall '-I 4 2'
_symmetry_space_group_name_H-M 'I 4/m m m'
_cell_angle_alpha 90
_cell_angle_beta 90
_cell_angle_gamma 90
_cell_formula_units_Z 16
_cell_length_a 6.2165(6)
_cell_length_b 6.2165(6)
_cell_length_c 12.326(1)
_cell_volume 476.3
_refine_ls_R_factor_all 0.011
_cod_original_formula_sum 'H.95 Ni Ti'
_cod_database_code 1008598
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
-x,-y,z
-x,y,z
x,-y,z
-y,x,z
y,-x,z
y,x,z
-y,-x,z
-x,-y,-z
x,y,-z
x,-y,-z
-x,y,-z
y,-x,-z
-y,x,-z
-y,-x,-z
y,x,-z
1/2+x,1/2+y,1/2+z
1/2-x,1/2-y,1/2+z
1/2-x,1/2+y,1/2+z
1/2+x,1/2-y,1/2+z
1/2-y,1/2+x,1/2+z
1/2+y,1/2-x,1/2+z
1/2+y,1/2+x,1/2+z
1/2-y,1/2-x,1/2+z
1/2-x,1/2-y,1/2-z
1/2+x,1/2+y,1/2-z
1/2+x,1/2-y,1/2-z
1/2-x,1/2+y,1/2-z
1/2+y,1/2-x,1/2-z
1/2-y,1/2+x,1/2-z
1/2-y,1/2-x,1/2-z
1/2+y,1/2+x,1/2-z
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_symmetry_multiplicity
_atom_site_Wyckoff_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
_atom_site_attached_hydrogens
_atom_site_calc_flag
Ni1 Ni0 16 m 0.2189(3) 0.2189(3) 0.1404(3) 1. 0 d
Ti1 Ti0 4 e 0. 0. 0.267(2) 1. 0 d
Ti2 Ti0 4 d 0. 0.5 0.25 1. 0 d
Ti3 Ti0 4 c 0. 0.5 0. 1. 0 d
Ti4 Ti0 2 b 0. 0. 0.5 1. 0 d
Ti5 Ti0 2 a 0. 0. 0. 1. 0 d
H1 H0 16 n 0. 0.252(2) 0.6166(9) 0.76(2) 0 d
H2 H0 16 l 0.795(7) 0.75 0. 0.19(1) 0 d
loop_
_atom_type_symbol
_atom_type_oxidation_number
Ni0 0.000
Ti0 0.000
H0 0.000
|
1008599.cif | #------------------------------------------------------------------------------
#$Date: 2015-01-27 21:58:39 +0200 (Tue, 27 Jan 2015) $
#$Revision: 130149 $
#$URL: svn://www.crystallography.net/cod/cif/1/00/85/1008599.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_1008599
loop_
_publ_author_name
'Soubeyroux, J L'
'Fruchart, D'
'Lorthioir, G'
'Ochin, P'
'Colin, D'
_publ_section_title
;
Structural study of the hydrides NiTiH~x~ (x=1.0 and 1.4)
;
_journal_coden_ASTM JALCEU
_journal_name_full 'Journal of Alloys Compd.'
_journal_page_first 127
_journal_page_last 132
_journal_paper_doi 10.1016/0925-8388(93)90582-8
_journal_volume 196
_journal_year 1993
_chemical_formula_structural 'Ni Ti D1.4'
_chemical_formula_sum 'D1.4 Ni Ti'
_chemical_name_systematic 'Nickel titanium deuteride (1/1/1.4)'
_space_group_IT_number 139
_symmetry_cell_setting tetragonal
_symmetry_Int_Tables_number 139
_symmetry_space_group_name_Hall '-I 4 2'
_symmetry_space_group_name_H-M 'I 4/m m m'
_cell_angle_alpha 90
_cell_angle_beta 90
_cell_angle_gamma 90
_cell_formula_units_Z 16
_cell_length_a 6.2364(5)
_cell_length_b 6.2364(5)
_cell_length_c 12.424(2)
_cell_volume 483.2
_refine_ls_R_factor_all 0.028
_cod_database_code 1008599
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
-x,-y,z
-x,y,z
x,-y,z
-y,x,z
y,-x,z
y,x,z
-y,-x,z
-x,-y,-z
x,y,-z
x,-y,-z
-x,y,-z
y,-x,-z
-y,x,-z
-y,-x,-z
y,x,-z
1/2+x,1/2+y,1/2+z
1/2-x,1/2-y,1/2+z
1/2-x,1/2+y,1/2+z
1/2+x,1/2-y,1/2+z
1/2-y,1/2+x,1/2+z
1/2+y,1/2-x,1/2+z
1/2+y,1/2+x,1/2+z
1/2-y,1/2-x,1/2+z
1/2-x,1/2-y,1/2-z
1/2+x,1/2+y,1/2-z
1/2+x,1/2-y,1/2-z
1/2-x,1/2+y,1/2-z
1/2+y,1/2-x,1/2-z
1/2-y,1/2+x,1/2-z
1/2-y,1/2-x,1/2-z
1/2+y,1/2+x,1/2-z
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_symmetry_multiplicity
_atom_site_Wyckoff_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
_atom_site_attached_hydrogens
_atom_site_calc_flag
Ni1 Ni0 16 m 0.2191(3) 0.2191(3) 0.1402(3) 1. 0 d
Ti1 Ti0 4 e 0. 0. 0.269(1) 1. 0 d
Ti2 Ti0 4 d 0. 0.5 0.25 1. 0 d
Ti3 Ti0 4 c 0. 0.5 0. 1. 0 d
Ti4 Ti0 2 b 0. 0. 0.5 1. 0 d
Ti5 Ti0 2 a 0. 0. 0. 1. 0 d
D1 D0 16 n 0. 0.268(2) 0.6241(3) 0.89(1) 0 d
D2 D0 16 l 0.781(1) 0.75 0. 0.51(1) 0 d
loop_
_atom_type_symbol
_atom_type_oxidation_number
Ni0 0.000
Ti0 0.000
D0 0.000
|
1008600.cif | #------------------------------------------------------------------------------
#$Date: 2016-02-18 17:37:37 +0200 (Thu, 18 Feb 2016) $
#$Revision: 176729 $
#$URL: svn://www.crystallography.net/cod/cif/1/00/86/1008600.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_1008600
loop_
_publ_author_name
'Isnard, O'
'Miraglia, S'
'Soubeyroux, J L'
'Fruchart, D'
'Deportes, J'
'Buschow, K H J'
_publ_section_title
;
Structural study and magnetic characterization of Th~2~Fe~17~D~5~,
Th~2~Fe~17~C~x~H~5-x~ and Th~2~Fe~17~N~3~
;
_journal_coden_ASTM JCOMEL
_journal_name_full 'Journal of Physics: Condensed Matter'
_journal_page_first 5481
_journal_page_last 5490
_journal_paper_doi 10.1088/0953-8984/5/31/012
_journal_volume 5
_journal_year 1993
_chemical_formula_structural 'Th2 Fe17 N2.964'
_chemical_formula_sum 'Fe17 N2.964 Th2'
_chemical_name_systematic 'Thorium iron nitride (2/17/3)'
_space_group_IT_number 166
_symmetry_cell_setting trigonal
_symmetry_space_group_name_Hall '-R 3 2"'
_symmetry_space_group_name_H-M 'R -3 m :H'
_cell_angle_alpha 90
_cell_angle_beta 90
_cell_angle_gamma 120
_cell_formula_units_Z 3
_cell_length_a 8.802
_cell_length_b 8.802
_cell_length_c 12.737
_cell_volume 854.6
_refine_ls_R_factor_all 0.008
_cod_original_sg_symbol_H-M 'R -3 m H'
_cod_database_code 1008600
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
-y,x-y,z
y-x,-x,z
-y,-x,z
x,x-y,z
y-x,y,z
-x,-y,-z
y,y-x,-z
x-y,x,-z
y,x,-z
-x,y-x,-z
x-y,-y,-z
1/3+x,2/3+y,2/3+z
2/3+x,1/3+y,1/3+z
1/3-y,2/3+x-y,2/3+z
2/3-y,1/3+x-y,1/3+z
1/3-x+y,2/3-x,2/3+z
2/3-x+y,1/3-x,1/3+z
1/3-y,2/3-x,2/3+z
2/3-y,1/3-x,1/3+z
1/3+x,2/3+x-y,2/3+z
2/3+x,1/3+x-y,1/3+z
1/3-x+y,2/3+y,2/3+z
2/3-x+y,1/3+y,1/3+z
1/3-x,2/3-y,2/3-z
2/3-x,1/3-y,1/3-z
1/3+y,2/3-x+y,2/3-z
2/3+y,1/3-x+y,1/3-z
1/3+x-y,2/3+x,2/3-z
2/3+x-y,1/3+x,1/3-z
1/3+y,2/3+x,2/3-z
2/3+y,1/3+x,1/3-z
1/3-x,2/3-x+y,2/3-z
2/3-x,1/3-x+y,1/3-z
1/3+x-y,2/3-y,2/3-z
2/3+x-y,1/3-y,1/3-z
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_symmetry_multiplicity
_atom_site_Wyckoff_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
_atom_site_attached_hydrogens
_atom_site_calc_flag
Th1 Th0 6 c 0. 0. 0.3426(3) 1. 0 d
Fe1 Fe0 6 c 0. 0. 0.0948 1. 0 d
Fe2 Fe0 9 d 0.5 0. 0.5 1. 0 d
Fe3 Fe0 18 f 0.2801(2) 0. 0. 1. 0 d
Fe4 Fe0 18 h 0.5047(1) 0.4953(1) 0.1538(2) 1. 0 d
N1 N0 9 e 0.5 0. 0. 0.988(4) 0 d
loop_
_atom_type_symbol
_atom_type_oxidation_number
Th0 0.000
Fe0 0.000
N0 0.000
|
1008601.cif | #------------------------------------------------------------------------------
#$Date: 2016-02-18 17:37:37 +0200 (Thu, 18 Feb 2016) $
#$Revision: 176729 $
#$URL: svn://www.crystallography.net/cod/cif/1/00/86/1008601.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_1008601
loop_
_publ_author_name
'Isnard, O'
'Miraglia, S'
'Soubeyroux, J L'
'Fruchart, D'
'Deportes, J'
'Buschow, K H J'
_publ_section_title
;
Structural study and magnetic characterization of Th~2~Fe~17~D~5~,
Th~2~Fe~17~C~x~H~5-x~ and Th~2~Fe~17~N~3~
;
_journal_coden_ASTM JCOMEL
_journal_name_full 'Journal of Physics: Condensed Matter'
_journal_page_first 5481
_journal_page_last 5490
_journal_paper_doi 10.1088/0953-8984/5/31/012
_journal_volume 5
_journal_year 1993
_chemical_formula_structural 'Th2 Fe17 N2.964'
_chemical_formula_sum 'Fe17 N2.964 Th2'
_chemical_name_systematic 'Thorium iron nitride (2/17/3)'
_space_group_IT_number 166
_symmetry_cell_setting trigonal
_symmetry_space_group_name_Hall '-R 3 2"'
_symmetry_space_group_name_H-M 'R -3 m :H'
_cell_angle_alpha 90
_cell_angle_beta 90
_cell_angle_gamma 120
_cell_formula_units_Z 3
_cell_length_a 8.7653
_cell_length_b 8.7653
_cell_length_c 12.691
_cell_volume 844.4
_refine_ls_R_factor_all 0.012
_cod_original_sg_symbol_H-M 'R -3 m H'
_cod_database_code 1008601
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
-y,x-y,z
y-x,-x,z
-y,-x,z
x,x-y,z
y-x,y,z
-x,-y,-z
y,y-x,-z
x-y,x,-z
y,x,-z
-x,y-x,-z
x-y,-y,-z
1/3+x,2/3+y,2/3+z
2/3+x,1/3+y,1/3+z
1/3-y,2/3+x-y,2/3+z
2/3-y,1/3+x-y,1/3+z
1/3-x+y,2/3-x,2/3+z
2/3-x+y,1/3-x,1/3+z
1/3-y,2/3-x,2/3+z
2/3-y,1/3-x,1/3+z
1/3+x,2/3+x-y,2/3+z
2/3+x,1/3+x-y,1/3+z
1/3-x+y,2/3+y,2/3+z
2/3-x+y,1/3+y,1/3+z
1/3-x,2/3-y,2/3-z
2/3-x,1/3-y,1/3-z
1/3+y,2/3-x+y,2/3-z
2/3+y,1/3-x+y,1/3-z
1/3+x-y,2/3+x,2/3-z
2/3+x-y,1/3+x,1/3-z
1/3+y,2/3+x,2/3-z
2/3+y,1/3+x,1/3-z
1/3-x,2/3-x+y,2/3-z
2/3-x,1/3-x+y,1/3-z
1/3+x-y,2/3-y,2/3-z
2/3+x-y,1/3-y,1/3-z
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_symmetry_multiplicity
_atom_site_Wyckoff_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
_atom_site_attached_hydrogens
_atom_site_calc_flag
Th1 Th0 6 c 0. 0. 0.3409(6) 1. 0 d
Fe1 Fe0 6 c 0. 0. 0.0956(4) 1. 0 d
Fe2 Fe0 9 d 0.5 0. 0.5 1. 0 d
Fe3 Fe0 18 f 0.2805(3) 0. 0. 1. 0 d
Fe4 Fe0 18 h 0.5052(2) 0.4948(2) 0.1534(3) 1. 0 d
N1 N0 9 e 0.5 0. 0. 0.988(4) 0 d
loop_
_atom_type_symbol
_atom_type_oxidation_number
Th0 0.000
Fe0 0.000
N0 0.000
|
1008602.cif | #------------------------------------------------------------------------------
#$Date: 2016-02-18 17:37:37 +0200 (Thu, 18 Feb 2016) $
#$Revision: 176729 $
#$URL: svn://www.crystallography.net/cod/cif/1/00/86/1008602.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_1008602
loop_
_publ_author_name
'Isnard, O'
'Miraglia, S'
'Soubeyroux, J L'
'Fruchart, D'
'Deportes, J'
'Buschow, K H J'
_publ_section_title
;
Structural study and magnetic characterization of Th~2~Fe~17~D~5~,
Th~2~Fe~17~C~x~H~5-x~ and Th~2~Fe~17~N~3~
;
_journal_coden_ASTM JCOMEL
_journal_name_full 'Journal of Physics: Condensed Matter'
_journal_page_first 5481
_journal_page_last 5490
_journal_paper_doi 10.1088/0953-8984/5/31/012
_journal_volume 5
_journal_year 1993
_chemical_formula_structural 'Th2 Fe17 D4.956'
_chemical_formula_sum 'D4.956 Fe17 Th2'
_chemical_name_systematic 'Thorium iron deuteride (2/17/5)'
_space_group_IT_number 166
_symmetry_cell_setting trigonal
_symmetry_space_group_name_Hall '-R 3 2"'
_symmetry_space_group_name_H-M 'R -3 m :H'
_cell_angle_alpha 90
_cell_angle_beta 90
_cell_angle_gamma 120
_cell_formula_units_Z 3
_cell_length_a 8.7116
_cell_length_b 8.7116
_cell_length_c 12.624
_cell_volume 829.7
_refine_ls_R_factor_all 0.007
_cod_original_sg_symbol_H-M 'R -3 m H'
_cod_database_code 1008602
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
-y,x-y,z
y-x,-x,z
-y,-x,z
x,x-y,z
y-x,y,z
-x,-y,-z
y,y-x,-z
x-y,x,-z
y,x,-z
-x,y-x,-z
x-y,-y,-z
1/3+x,2/3+y,2/3+z
2/3+x,1/3+y,1/3+z
1/3-y,2/3+x-y,2/3+z
2/3-y,1/3+x-y,1/3+z
1/3-x+y,2/3-x,2/3+z
2/3-x+y,1/3-x,1/3+z
1/3-y,2/3-x,2/3+z
2/3-y,1/3-x,1/3+z
1/3+x,2/3+x-y,2/3+z
2/3+x,1/3+x-y,1/3+z
1/3-x+y,2/3+y,2/3+z
2/3-x+y,1/3+y,1/3+z
1/3-x,2/3-y,2/3-z
2/3-x,1/3-y,1/3-z
1/3+y,2/3-x+y,2/3-z
2/3+y,1/3-x+y,1/3-z
1/3+x-y,2/3+x,2/3-z
2/3+x-y,1/3+x,1/3-z
1/3+y,2/3+x,2/3-z
2/3+y,1/3+x,1/3-z
1/3-x,2/3-x+y,2/3-z
2/3-x,1/3-x+y,1/3-z
1/3+x-y,2/3-y,2/3-z
2/3+x-y,1/3-y,1/3-z
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_symmetry_multiplicity
_atom_site_Wyckoff_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
_atom_site_attached_hydrogens
_atom_site_calc_flag
Th1 Th0 6 c 0. 0. 0.3346(6) 1. 0 d
Fe1 Fe0 6 c 0. 0. 0.0995(4) 1. 0 d
Fe2 Fe0 9 d 0.5 0. 0.5 1. 0 d
Fe3 Fe0 18 f 0.284(3) 0. 0. 1. 0 d
Fe4 Fe0 18 h 0.5047(2) 0.4953(2) 0.1572(3) 1. 0 d
D1 D0 9 e 0.5 0. 0. 0.980(12) 0 d
D2 D0 18 g 0.8676(14) 0. 0.5 0.336(6) 0 d
loop_
_atom_type_symbol
_atom_type_oxidation_number
Th0 0.000
Fe0 0.000
D0 0.000
|
1008603.cif | #------------------------------------------------------------------------------
#$Date: 2016-02-18 17:37:37 +0200 (Thu, 18 Feb 2016) $
#$Revision: 176729 $
#$URL: svn://www.crystallography.net/cod/cif/1/00/86/1008603.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_1008603
loop_
_publ_author_name
'Isnard, O'
'Miraglia, S'
'Soubeyroux, J L'
'Fruchart, D'
'Deportes, J'
'Buschow, K H J'
_publ_section_title
;
Structural study and magnetic characterization of Th~2~Fe~17~D~5~,
Th~2~Fe~17~C~x~H~5-x~ and Th~2~Fe~17~N~3~
;
_journal_coden_ASTM JCOMEL
_journal_name_full 'Journal of Physics: Condensed Matter'
_journal_page_first 5481
_journal_page_last 5490
_journal_paper_doi 10.1088/0953-8984/5/31/012
_journal_volume 5
_journal_year 1993
_chemical_formula_structural 'Th2 Fe17 D4.668'
_chemical_formula_sum 'D4.668 Fe17 Th2'
_chemical_name_systematic 'Thorium iron deuteride (2/17/4.7)'
_space_group_IT_number 166
_symmetry_cell_setting trigonal
_symmetry_space_group_name_Hall '-R 3 2"'
_symmetry_space_group_name_H-M 'R -3 m :H'
_cell_angle_alpha 90
_cell_angle_beta 90
_cell_angle_gamma 120
_cell_formula_units_Z 3
_cell_length_a 8.682
_cell_length_b 8.682
_cell_length_c 12.56
_cell_volume 819.9
_refine_ls_R_factor_all 0.01
_cod_original_sg_symbol_H-M 'R -3 m H'
_cod_database_code 1008603
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
-y,x-y,z
y-x,-x,z
-y,-x,z
x,x-y,z
y-x,y,z
-x,-y,-z
y,y-x,-z
x-y,x,-z
y,x,-z
-x,y-x,-z
x-y,-y,-z
1/3+x,2/3+y,2/3+z
2/3+x,1/3+y,1/3+z
1/3-y,2/3+x-y,2/3+z
2/3-y,1/3+x-y,1/3+z
1/3-x+y,2/3-x,2/3+z
2/3-x+y,1/3-x,1/3+z
1/3-y,2/3-x,2/3+z
2/3-y,1/3-x,1/3+z
1/3+x,2/3+x-y,2/3+z
2/3+x,1/3+x-y,1/3+z
1/3-x+y,2/3+y,2/3+z
2/3-x+y,1/3+y,1/3+z
1/3-x,2/3-y,2/3-z
2/3-x,1/3-y,1/3-z
1/3+y,2/3-x+y,2/3-z
2/3+y,1/3-x+y,1/3-z
1/3+x-y,2/3+x,2/3-z
2/3+x-y,1/3+x,1/3-z
1/3+y,2/3+x,2/3-z
2/3+y,1/3+x,1/3-z
1/3-x,2/3-x+y,2/3-z
2/3-x,1/3-x+y,1/3-z
1/3+x-y,2/3-y,2/3-z
2/3+x-y,1/3-y,1/3-z
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_symmetry_multiplicity
_atom_site_Wyckoff_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
_atom_site_attached_hydrogens
_atom_site_calc_flag
Th1 Th0 6 c 0. 0. 0.3351(5) 1. 0 d
Fe1 Fe0 6 c 0. 0. 0.0937(4) 1. 0 d
Fe2 Fe0 9 d 0.5 0. 0.5 1. 0 d
Fe3 Fe0 18 f 0.2833(3) 0. 0. 1. 0 d
Fe4 Fe0 18 h 0.5031(2) 0.4969(2) 0.1572(3) 1. 0 d
D1 D0 9 e 0.5 0. 0. 0.960(16) 0 d
D2 D0 18 g 0.8672(20) 0. 0.5 0.298(12) 0 d
loop_
_atom_type_symbol
_atom_type_oxidation_number
Th0 0.000
Fe0 0.000
D0 0.000
|
1008604.cif | #------------------------------------------------------------------------------
#$Date: 2016-02-14 16:26:36 +0200 (Sun, 14 Feb 2016) $
#$Revision: 176435 $
#$URL: svn://www.crystallography.net/cod/cif/1/00/86/1008604.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_1008604
loop_
_publ_author_name
'Isnard, O'
'Miraglia, S'
'Soubeyroux, J L'
'Fruchart, D'
'Deportes, J'
'Buschow, K H J'
_publ_section_title
;
Structural study and magnetic characterization of Th~2~Fe~17~D~5~,
Th~2~Fe~17~C~x~H~5-x~ and Th~2~Fe~17~N~3~
;
_journal_coden_ASTM JCOMEL
_journal_name_full 'Journal of Physics: Condensed Matter'
_journal_page_first 5481
_journal_page_last 5490
_journal_paper_doi 10.1088/0953-8984/5/31/012
_journal_volume 5
_journal_year 1993
_chemical_formula_structural 'Th2 Fe17 C0.624 H4.272'
_chemical_formula_sum 'Fe17 H4.272 Th2'
_chemical_name_systematic 'Thorium iron carbide hydride (2/17/0.6/4.3)'
_space_group_IT_number 166
_symmetry_cell_setting trigonal
_symmetry_space_group_name_Hall '-R 3 2"'
_symmetry_space_group_name_H-M 'R -3 m :H'
_cell_angle_alpha 90
_cell_angle_beta 90
_cell_angle_gamma 120
_cell_formula_units_Z 3
_cell_length_a 8.7457
_cell_length_b 8.7457
_cell_length_c 12.65
_cell_volume 837.9
_refine_ls_R_factor_all 0.005
_cod_original_sg_symbol_H-M 'R -3 m H'
_cod_original_formula_sum 'H4.272 Fe17 Th2'
_cod_database_code 1008604
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
-y,x-y,z
y-x,-x,z
-y,-x,z
x,x-y,z
y-x,y,z
-x,-y,-z
y,y-x,-z
x-y,x,-z
y,x,-z
-x,y-x,-z
x-y,-y,-z
1/3+x,2/3+y,2/3+z
2/3+x,1/3+y,1/3+z
1/3-y,2/3+x-y,2/3+z
2/3-y,1/3+x-y,1/3+z
1/3-x+y,2/3-x,2/3+z
2/3-x+y,1/3-x,1/3+z
1/3-y,2/3-x,2/3+z
2/3-y,1/3-x,1/3+z
1/3+x,2/3+x-y,2/3+z
2/3+x,1/3+x-y,1/3+z
1/3-x+y,2/3+y,2/3+z
2/3-x+y,1/3+y,1/3+z
1/3-x,2/3-y,2/3-z
2/3-x,1/3-y,1/3-z
1/3+y,2/3-x+y,2/3-z
2/3+y,1/3-x+y,1/3-z
1/3+x-y,2/3+x,2/3-z
2/3+x-y,1/3+x,1/3-z
1/3+y,2/3+x,2/3-z
2/3+y,1/3+x,1/3-z
1/3-x,2/3-x+y,2/3-z
2/3-x,1/3-x+y,1/3-z
1/3+x-y,2/3-y,2/3-z
2/3+x-y,1/3-y,1/3-z
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_symmetry_multiplicity
_atom_site_Wyckoff_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
_atom_site_attached_hydrogens
_atom_site_calc_flag
Th1 Th0 6 c 0. 0. 0.3379(10) 1. 0 d
Fe1 Fe0 6 c 0. 0. 0.0979(7) 1. 0 d
Fe2 Fe0 9 d 0.5 0. 0.5 1. 0 d
Fe3 Fe0 18 f 0.2836(5) 0. 0. 1. 0 d
Fe4 Fe0 18 h 0.5052(5) 0.4948(5) 0.1583(4) 1. 0 d
C1 C0 9 e 0.5 0. 0. 0.208 0 d
H1 H0 9 e 0.5 0. 0. 0.8 0 d
H2 H0 18 g 0.888(3) 0. 0.5 0.312(12) 0 d
loop_
_atom_type_symbol
_atom_type_oxidation_number
Th0 0.000
Fe0 0.000
C0 0.000
H0 0.000
|
1008605.cif | #------------------------------------------------------------------------------
#$Date: 2016-02-14 16:26:36 +0200 (Sun, 14 Feb 2016) $
#$Revision: 176435 $
#$URL: svn://www.crystallography.net/cod/cif/1/00/86/1008605.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_1008605
loop_
_publ_author_name
'Isnard, O'
'Miraglia, S'
'Soubeyroux, J L'
'Fruchart, D'
'Deportes, J'
'Buschow, K H J'
_publ_section_title
;
Structural study and magnetic characterization of Th~2~Fe~17~D~5~,
Th~2~Fe~17~C~x~H~5-x~ and Th~2~Fe~17~N~3~
;
_journal_coden_ASTM JCOMEL
_journal_name_full 'Journal of Physics: Condensed Matter'
_journal_page_first 5481
_journal_page_last 5490
_journal_paper_doi 10.1088/0953-8984/5/31/012
_journal_volume 5
_journal_year 1993
_chemical_formula_structural 'Th2 Fe17 C0.587 H4.284'
_chemical_formula_sum 'Fe17 H4.284 Th2'
_chemical_name_systematic 'Thorium iron carbide hydride (2/17/0.6/4.3)'
_space_group_IT_number 166
_symmetry_cell_setting trigonal
_symmetry_space_group_name_Hall '-R 3 2"'
_symmetry_space_group_name_H-M 'R -3 m :H'
_cell_angle_alpha 90
_cell_angle_beta 90
_cell_angle_gamma 120
_cell_formula_units_Z 3
_cell_length_a 8.751
_cell_length_b 8.751
_cell_length_c 12.643
_cell_volume 838.5
_refine_ls_R_factor_all 0.004
_cod_original_sg_symbol_H-M 'R -3 m H'
_cod_original_formula_sum 'H4.284 Fe17 Th2'
_cod_database_code 1008605
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
-y,x-y,z
y-x,-x,z
-y,-x,z
x,x-y,z
y-x,y,z
-x,-y,-z
y,y-x,-z
x-y,x,-z
y,x,-z
-x,y-x,-z
x-y,-y,-z
1/3+x,2/3+y,2/3+z
2/3+x,1/3+y,1/3+z
1/3-y,2/3+x-y,2/3+z
2/3-y,1/3+x-y,1/3+z
1/3-x+y,2/3-x,2/3+z
2/3-x+y,1/3-x,1/3+z
1/3-y,2/3-x,2/3+z
2/3-y,1/3-x,1/3+z
1/3+x,2/3+x-y,2/3+z
2/3+x,1/3+x-y,1/3+z
1/3-x+y,2/3+y,2/3+z
2/3-x+y,1/3+y,1/3+z
1/3-x,2/3-y,2/3-z
2/3-x,1/3-y,1/3-z
1/3+y,2/3-x+y,2/3-z
2/3+y,1/3-x+y,1/3-z
1/3+x-y,2/3+x,2/3-z
2/3+x-y,1/3+x,1/3-z
1/3+y,2/3+x,2/3-z
2/3+y,1/3+x,1/3-z
1/3-x,2/3-x+y,2/3-z
2/3-x,1/3-x+y,1/3-z
1/3+x-y,2/3-y,2/3-z
2/3+x-y,1/3-y,1/3-z
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_symmetry_multiplicity
_atom_site_Wyckoff_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
_atom_site_attached_hydrogens
_atom_site_calc_flag
Th1 Th0 6 c 0. 0. 0.3399(6) 1. 0 d
Fe1 Fe0 6 c 0. 0. 0.0943(4) 1. 0 d
Fe2 Fe0 9 d 0.5 0. 0.5 1. 0 d
Fe3 Fe0 18 f 0.2815(3) 0. 0. 1. 0 d
Fe4 Fe0 18 h 0.5032(2) 0.4968(2) 0.1517(3) 1. 0 d
C1 C0 9 e 0.5 0. 0. 0.196 0 d
H1 H0 9 e 0.5 0. 0. 0.804 0 d
H2 H0 18 g 0.8760(33) 0. 0.5 0.312(12) 0 d
loop_
_atom_type_symbol
_atom_type_oxidation_number
Th0 0.000
Fe0 0.000
C0 0.000
H0 0.000
|
1008606.cif | #------------------------------------------------------------------------------
#$Date: 2015-01-27 21:58:39 +0200 (Tue, 27 Jan 2015) $
#$Revision: 130149 $
#$URL: svn://www.crystallography.net/cod/cif/1/00/86/1008606.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_1008606
loop_
_publ_author_name
'Baillif, R'
'Yvon, K'
'Fluekiger, R'
'Muller, J'
_publ_section_title
;
The tricilic structure of Cu~1.8~ Mo~6~ S~8~ in the superconducting
state
;
_journal_coden_ASTM JLTPAC
_journal_name_full 'Journal of Low Temperature Physics'
_journal_page_first 2319
_journal_page_last 2379
_journal_volume 37
_journal_year 1979
_chemical_formula_structural 'CU1.8 MO6 S8'
_chemical_formula_sum 'Cu1.8 Mo6 S8'
_chemical_name_systematic
;
COPPER MOLYBDENUM SULFIDE (1.8/6/8) - AT 250K
;
_space_group_IT_number 2
_symmetry_cell_setting triclinic
_symmetry_Int_Tables_number 2
_symmetry_space_group_name_Hall '-P 1'
_symmetry_space_group_name_H-M 'P -1'
_cell_angle_alpha 96.89(4)
_cell_angle_beta 93.44(4)
_cell_angle_gamma 95.74(4)
_cell_formula_units_Z 1
_cell_length_a 6.479(3)
_cell_length_b 6.569(3)
_cell_length_c 6.559(3)
_cell_volume 275.0
_cod_database_code 1008606
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
-x,-y,-z
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_symmetry_multiplicity
_atom_site_Wyckoff_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
_atom_site_attached_hydrogens
_atom_site_calc_flag
Mo1 Mo2+ 2 i 0.22 0.406 0.543 1. 0 d
Mo2 Mo2+ 2 i 0.406 0.537 0.221 1. 0 d
Mo3 Mo2+ 2 i 0.544 0.219 0.401 1. 0 d
S1 S2- 2 i 0.373 0.141 0.716 1. 0 d
S2 S2- 2 i 0.137 0.717 0.381 1. 0 d
S3 S2- 2 i 0.728 0.383 0.126 1. 0 d
S4 S2- 2 i 0.204 0.196 0.2 1. 0 d
Cu1 Cu2+ 2 i 0.159 -0.058 0.909 0.9 0 d
loop_
_atom_type_symbol
_atom_type_oxidation_number
Mo2+ 2.070
S2- -2.000
Cu2+ 2.000
|
1008607.cif | #------------------------------------------------------------------------------
#$Date: 2015-01-27 21:58:39 +0200 (Tue, 27 Jan 2015) $
#$Revision: 130149 $
#$URL: svn://www.crystallography.net/cod/cif/1/00/86/1008607.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_1008607
loop_
_publ_author_name
'Commandre, M'
'Fruchart, D'
'Rouault, A'
'Sauvage, D'
'Shoemaker, C B'
'Shoemaker, D P'
_publ_section_title
;
Etude par diffraction neutronique des composes Mn~23~ Y~6~ D~x~
;
_journal_coden_ASTM JOPQAG
_journal_name_full 'Journal de Physique (Paris)'
_journal_page_first L639
_journal_page_last L642
_journal_volume 40
_journal_year 1979
_chemical_formula_structural 'Mn23 Y6 D8.3'
_chemical_formula_sum 'D8.3 Mn23 Y6'
_chemical_name_systematic 'Manganese yttrium deuteride (23/6/8.3)'
_space_group_IT_number 225
_symmetry_cell_setting cubic
_symmetry_Int_Tables_number 225
_symmetry_space_group_name_Hall '-F 4 2 3'
_symmetry_space_group_name_H-M 'F m -3 m'
_cell_angle_alpha 90
_cell_angle_beta 90
_cell_angle_gamma 90
_cell_formula_units_Z 4
_cell_length_a 12.7853
_cell_length_b 12.7853
_cell_length_c 12.7853
_cell_volume 2089.9
_refine_ls_R_factor_all 0.056
_cod_database_code 1008607
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
y,z,x
z,x,y
x,z,y
y,x,z
z,y,x
x,-y,-z
y,-z,-x
z,-x,-y
x,-z,-y
y,-x,-z
z,-y,-x
-x,y,-z
-y,z,-x
-z,x,-y
-x,z,-y
-y,x,-z
-z,y,-x
-x,-y,z
-y,-z,x
-z,-x,y
-x,-z,y
-y,-x,z
-z,-y,x
-x,-y,-z
-y,-z,-x
-z,-x,-y
-x,-z,-y
-y,-x,-z
-z,-y,-x
-x,y,z
-y,z,x
-z,x,y
-x,z,y
-y,x,z
-z,y,x
x,-y,z
y,-z,x
z,-x,y
x,-z,y
y,-x,z
z,-y,x
x,y,-z
y,z,-x
z,x,-y
x,z,-y
y,x,-z
z,y,-x
x,1/2+y,1/2+z
1/2+x,y,1/2+z
1/2+x,1/2+y,z
y,1/2+z,1/2+x
1/2+y,z,1/2+x
1/2+y,1/2+z,x
z,1/2+x,1/2+y
1/2+z,x,1/2+y
1/2+z,1/2+x,y
x,1/2+z,1/2+y
1/2+x,z,1/2+y
1/2+x,1/2+z,y
y,1/2+x,1/2+z
1/2+y,x,1/2+z
1/2+y,1/2+x,z
z,1/2+y,1/2+x
1/2+z,y,1/2+x
1/2+z,1/2+y,x
x,1/2-y,1/2-z
1/2+x,-y,1/2-z
1/2+x,1/2-y,-z
y,1/2-z,1/2-x
1/2+y,-z,1/2-x
1/2+y,1/2-z,-x
z,1/2-x,1/2-y
1/2+z,-x,1/2-y
1/2+z,1/2-x,-y
x,1/2-z,1/2-y
1/2+x,-z,1/2-y
1/2+x,1/2-z,-y
y,1/2-x,1/2-z
1/2+y,-x,1/2-z
1/2+y,1/2-x,-z
z,1/2-y,1/2-x
1/2+z,-y,1/2-x
1/2+z,1/2-y,-x
-x,1/2+y,1/2-z
1/2-x,y,1/2-z
1/2-x,1/2+y,-z
-y,1/2+z,1/2-x
1/2-y,z,1/2-x
1/2-y,1/2+z,-x
-z,1/2+x,1/2-y
1/2-z,x,1/2-y
1/2-z,1/2+x,-y
-x,1/2+z,1/2-y
1/2-x,z,1/2-y
1/2-x,1/2+z,-y
-y,1/2+x,1/2-z
1/2-y,x,1/2-z
1/2-y,1/2+x,-z
-z,1/2+y,1/2-x
1/2-z,y,1/2-x
1/2-z,1/2+y,-x
-x,1/2-y,1/2+z
1/2-x,-y,1/2+z
1/2-x,1/2-y,z
-y,1/2-z,1/2+x
1/2-y,-z,1/2+x
1/2-y,1/2-z,x
-z,1/2-x,1/2+y
1/2-z,-x,1/2+y
1/2-z,1/2-x,y
-x,1/2-z,1/2+y
1/2-x,-z,1/2+y
1/2-x,1/2-z,y
-y,1/2-x,1/2+z
1/2-y,-x,1/2+z
1/2-y,1/2-x,z
-z,1/2-y,1/2+x
1/2-z,-y,1/2+x
1/2-z,1/2-y,x
-x,1/2-y,1/2-z
1/2-x,-y,1/2-z
1/2-x,1/2-y,-z
-y,1/2-z,1/2-x
1/2-y,-z,1/2-x
1/2-y,1/2-z,-x
-z,1/2-x,1/2-y
1/2-z,-x,1/2-y
1/2-z,1/2-x,-y
-x,1/2-z,1/2-y
1/2-x,-z,1/2-y
1/2-x,1/2-z,-y
-y,1/2-x,1/2-z
1/2-y,-x,1/2-z
1/2-y,1/2-x,-z
-z,1/2-y,1/2-x
1/2-z,-y,1/2-x
1/2-z,1/2-y,-x
-x,1/2+y,1/2+z
1/2-x,y,1/2+z
1/2-x,1/2+y,z
-y,1/2+z,1/2+x
1/2-y,z,1/2+x
1/2-y,1/2+z,x
-z,1/2+x,1/2+y
1/2-z,x,1/2+y
1/2-z,1/2+x,y
-x,1/2+z,1/2+y
1/2-x,z,1/2+y
1/2-x,1/2+z,y
-y,1/2+x,1/2+z
1/2-y,x,1/2+z
1/2-y,1/2+x,z
-z,1/2+y,1/2+x
1/2-z,y,1/2+x
1/2-z,1/2+y,x
x,1/2-y,1/2+z
1/2+x,-y,1/2+z
1/2+x,1/2-y,z
y,1/2-z,1/2+x
1/2+y,-z,1/2+x
1/2+y,1/2-z,x
z,1/2-x,1/2+y
1/2+z,-x,1/2+y
1/2+z,1/2-x,y
x,1/2-z,1/2+y
1/2+x,-z,1/2+y
1/2+x,1/2-z,y
y,1/2-x,1/2+z
1/2+y,-x,1/2+z
1/2+y,1/2-x,z
z,1/2-y,1/2+x
1/2+z,-y,1/2+x
1/2+z,1/2-y,x
x,1/2+y,1/2-z
1/2+x,y,1/2-z
1/2+x,1/2+y,-z
y,1/2+z,1/2-x
1/2+y,z,1/2-x
1/2+y,1/2+z,-x
z,1/2+x,1/2-y
1/2+z,x,1/2-y
1/2+z,1/2+x,-y
x,1/2+z,1/2-y
1/2+x,z,1/2-y
1/2+x,1/2+z,-y
y,1/2+x,1/2-z
1/2+y,x,1/2-z
1/2+y,1/2+x,-z
z,1/2+y,1/2-x
1/2+z,y,1/2-x
1/2+z,1/2+y,-x
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_symmetry_multiplicity
_atom_site_Wyckoff_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
_atom_site_attached_hydrogens
_atom_site_calc_flag
Mn1 Mn0 4 b 0.5 0.5 0.5 1. 0 d
Mn2 Mn0 24 d 0. 0.25 0.25 1. 0 d
Mn3 Mn0 32 f 0.381 0.381 0.381 1. 0 d
Mn4 Mn0 32 f 0.18 0.18 0.18 1. 0 d
Y1 Y0 24 e 0.228 0. 0. 1. 0 d
D1 D0 4 a 0. 0. 0. 0.62 0 d
D2 D0 32 f 0.103 0.103 0.103 0.96 0 d
loop_
_atom_type_symbol
_atom_type_oxidation_number
Mn0 0.000
Y0 0.000
D0 0.000
|
1008608.cif | #------------------------------------------------------------------------------
#$Date: 2015-01-27 21:58:39 +0200 (Tue, 27 Jan 2015) $
#$Revision: 130149 $
#$URL: svn://www.crystallography.net/cod/cif/1/00/86/1008608.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_1008608
loop_
_publ_author_name
'Commandre, M'
'Fruchart, D'
'Rouault, A'
'Sauvage, D'
'Shoemaker, C B'
'Shoemaker, D P'
_publ_section_title
;
Etude par diffraction neutronique des composes Mn~23~ Y~6~ D~x~
;
_journal_coden_ASTM JOPQAG
_journal_name_full 'Journal de Physique (Paris)'
_journal_page_first L639
_journal_page_last L642
_journal_volume 40
_journal_year 1979
_chemical_formula_structural 'Mn23 Y6 D18'
_chemical_formula_sum 'D18 Mn23 Y6'
_chemical_name_systematic 'Manganese yttrium deuteride (23/6/18)'
_space_group_IT_number 225
_symmetry_cell_setting cubic
_symmetry_Int_Tables_number 225
_symmetry_space_group_name_Hall '-F 4 2 3'
_symmetry_space_group_name_H-M 'F m -3 m'
_cell_angle_alpha 90
_cell_angle_beta 90
_cell_angle_gamma 90
_cell_formula_units_Z 4
_cell_length_a 12.799
_cell_length_b 12.799
_cell_length_c 12.799
_cell_volume 2096.7
_refine_ls_R_factor_all 0.05
_cod_database_code 1008608
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
y,z,x
z,x,y
x,z,y
y,x,z
z,y,x
x,-y,-z
y,-z,-x
z,-x,-y
x,-z,-y
y,-x,-z
z,-y,-x
-x,y,-z
-y,z,-x
-z,x,-y
-x,z,-y
-y,x,-z
-z,y,-x
-x,-y,z
-y,-z,x
-z,-x,y
-x,-z,y
-y,-x,z
-z,-y,x
-x,-y,-z
-y,-z,-x
-z,-x,-y
-x,-z,-y
-y,-x,-z
-z,-y,-x
-x,y,z
-y,z,x
-z,x,y
-x,z,y
-y,x,z
-z,y,x
x,-y,z
y,-z,x
z,-x,y
x,-z,y
y,-x,z
z,-y,x
x,y,-z
y,z,-x
z,x,-y
x,z,-y
y,x,-z
z,y,-x
x,1/2+y,1/2+z
1/2+x,y,1/2+z
1/2+x,1/2+y,z
y,1/2+z,1/2+x
1/2+y,z,1/2+x
1/2+y,1/2+z,x
z,1/2+x,1/2+y
1/2+z,x,1/2+y
1/2+z,1/2+x,y
x,1/2+z,1/2+y
1/2+x,z,1/2+y
1/2+x,1/2+z,y
y,1/2+x,1/2+z
1/2+y,x,1/2+z
1/2+y,1/2+x,z
z,1/2+y,1/2+x
1/2+z,y,1/2+x
1/2+z,1/2+y,x
x,1/2-y,1/2-z
1/2+x,-y,1/2-z
1/2+x,1/2-y,-z
y,1/2-z,1/2-x
1/2+y,-z,1/2-x
1/2+y,1/2-z,-x
z,1/2-x,1/2-y
1/2+z,-x,1/2-y
1/2+z,1/2-x,-y
x,1/2-z,1/2-y
1/2+x,-z,1/2-y
1/2+x,1/2-z,-y
y,1/2-x,1/2-z
1/2+y,-x,1/2-z
1/2+y,1/2-x,-z
z,1/2-y,1/2-x
1/2+z,-y,1/2-x
1/2+z,1/2-y,-x
-x,1/2+y,1/2-z
1/2-x,y,1/2-z
1/2-x,1/2+y,-z
-y,1/2+z,1/2-x
1/2-y,z,1/2-x
1/2-y,1/2+z,-x
-z,1/2+x,1/2-y
1/2-z,x,1/2-y
1/2-z,1/2+x,-y
-x,1/2+z,1/2-y
1/2-x,z,1/2-y
1/2-x,1/2+z,-y
-y,1/2+x,1/2-z
1/2-y,x,1/2-z
1/2-y,1/2+x,-z
-z,1/2+y,1/2-x
1/2-z,y,1/2-x
1/2-z,1/2+y,-x
-x,1/2-y,1/2+z
1/2-x,-y,1/2+z
1/2-x,1/2-y,z
-y,1/2-z,1/2+x
1/2-y,-z,1/2+x
1/2-y,1/2-z,x
-z,1/2-x,1/2+y
1/2-z,-x,1/2+y
1/2-z,1/2-x,y
-x,1/2-z,1/2+y
1/2-x,-z,1/2+y
1/2-x,1/2-z,y
-y,1/2-x,1/2+z
1/2-y,-x,1/2+z
1/2-y,1/2-x,z
-z,1/2-y,1/2+x
1/2-z,-y,1/2+x
1/2-z,1/2-y,x
-x,1/2-y,1/2-z
1/2-x,-y,1/2-z
1/2-x,1/2-y,-z
-y,1/2-z,1/2-x
1/2-y,-z,1/2-x
1/2-y,1/2-z,-x
-z,1/2-x,1/2-y
1/2-z,-x,1/2-y
1/2-z,1/2-x,-y
-x,1/2-z,1/2-y
1/2-x,-z,1/2-y
1/2-x,1/2-z,-y
-y,1/2-x,1/2-z
1/2-y,-x,1/2-z
1/2-y,1/2-x,-z
-z,1/2-y,1/2-x
1/2-z,-y,1/2-x
1/2-z,1/2-y,-x
-x,1/2+y,1/2+z
1/2-x,y,1/2+z
1/2-x,1/2+y,z
-y,1/2+z,1/2+x
1/2-y,z,1/2+x
1/2-y,1/2+z,x
-z,1/2+x,1/2+y
1/2-z,x,1/2+y
1/2-z,1/2+x,y
-x,1/2+z,1/2+y
1/2-x,z,1/2+y
1/2-x,1/2+z,y
-y,1/2+x,1/2+z
1/2-y,x,1/2+z
1/2-y,1/2+x,z
-z,1/2+y,1/2+x
1/2-z,y,1/2+x
1/2-z,1/2+y,x
x,1/2-y,1/2+z
1/2+x,-y,1/2+z
1/2+x,1/2-y,z
y,1/2-z,1/2+x
1/2+y,-z,1/2+x
1/2+y,1/2-z,x
z,1/2-x,1/2+y
1/2+z,-x,1/2+y
1/2+z,1/2-x,y
x,1/2-z,1/2+y
1/2+x,-z,1/2+y
1/2+x,1/2-z,y
y,1/2-x,1/2+z
1/2+y,-x,1/2+z
1/2+y,1/2-x,z
z,1/2-y,1/2+x
1/2+z,-y,1/2+x
1/2+z,1/2-y,x
x,1/2+y,1/2-z
1/2+x,y,1/2-z
1/2+x,1/2+y,-z
y,1/2+z,1/2-x
1/2+y,z,1/2-x
1/2+y,1/2+z,-x
z,1/2+x,1/2-y
1/2+z,x,1/2-y
1/2+z,1/2+x,-y
x,1/2+z,1/2-y
1/2+x,z,1/2-y
1/2+x,1/2+z,-y
y,1/2+x,1/2-z
1/2+y,x,1/2-z
1/2+y,1/2+x,-z
z,1/2+y,1/2-x
1/2+z,y,1/2-x
1/2+z,1/2+y,-x
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_symmetry_multiplicity
_atom_site_Wyckoff_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
_atom_site_attached_hydrogens
_atom_site_calc_flag
Mn1 Mn0 4 b 0.5 0.5 0.5 1. 0 d
Mn2 Mn0 24 d 0. 0.25 0.25 1. 0 d
Mn3 Mn0 32 f 0.375 0.375 0.375 1. 0 d
Mn4 Mn0 32 f 0.184 0.184 0.184 1. 0 d
Y1 Y0 24 e 0.232 0. 0. 1. 0 d
D1 D0 4 a 0. 0. 0. 1. 0 d
D2 D0 32 f 0.094 0.094 0.094 1. 0 d
D3 D0 96 j 0.173 0. 0.346 0.375 0 d
loop_
_atom_type_symbol
_atom_type_oxidation_number
Mn0 0.000
Y0 0.000
D0 0.000
|
1008609.cif | #------------------------------------------------------------------------------
#$Date: 2015-01-27 21:58:39 +0200 (Tue, 27 Jan 2015) $
#$Revision: 130149 $
#$URL: svn://www.crystallography.net/cod/cif/1/00/86/1008609.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_1008609
loop_
_publ_author_name
'Commandre, M'
'Fruchart, D'
'Rouault, A'
'Sauvage, D'
'Shoemaker, C B'
'Shoemaker, D P'
_publ_section_title
;
Etude par diffraction neutronique des composes Mn~23~ Y~6~ D~x~
;
_journal_coden_ASTM JOPQAG
_journal_name_full 'Journal de Physique (Paris)'
_journal_page_first L639
_journal_page_last L642
_journal_volume 40
_journal_year 1979
_chemical_formula_structural 'Mn23 Y6 D23'
_chemical_formula_sum 'D23 Mn23 Y6'
_chemical_name_systematic 'Manganese yttrium deuteride (23/6/23)'
_space_group_IT_number 225
_symmetry_cell_setting cubic
_symmetry_Int_Tables_number 225
_symmetry_space_group_name_Hall '-F 4 2 3'
_symmetry_space_group_name_H-M 'F m -3 m'
_cell_angle_alpha 90
_cell_angle_beta 90
_cell_angle_gamma 90
_cell_formula_units_Z 4
_cell_length_a 12.84
_cell_length_b 12.84
_cell_length_c 12.84
_cell_volume 2116.9
_refine_ls_R_factor_all 0.048
_cod_database_code 1008609
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
y,z,x
z,x,y
x,z,y
y,x,z
z,y,x
x,-y,-z
y,-z,-x
z,-x,-y
x,-z,-y
y,-x,-z
z,-y,-x
-x,y,-z
-y,z,-x
-z,x,-y
-x,z,-y
-y,x,-z
-z,y,-x
-x,-y,z
-y,-z,x
-z,-x,y
-x,-z,y
-y,-x,z
-z,-y,x
-x,-y,-z
-y,-z,-x
-z,-x,-y
-x,-z,-y
-y,-x,-z
-z,-y,-x
-x,y,z
-y,z,x
-z,x,y
-x,z,y
-y,x,z
-z,y,x
x,-y,z
y,-z,x
z,-x,y
x,-z,y
y,-x,z
z,-y,x
x,y,-z
y,z,-x
z,x,-y
x,z,-y
y,x,-z
z,y,-x
x,1/2+y,1/2+z
1/2+x,y,1/2+z
1/2+x,1/2+y,z
y,1/2+z,1/2+x
1/2+y,z,1/2+x
1/2+y,1/2+z,x
z,1/2+x,1/2+y
1/2+z,x,1/2+y
1/2+z,1/2+x,y
x,1/2+z,1/2+y
1/2+x,z,1/2+y
1/2+x,1/2+z,y
y,1/2+x,1/2+z
1/2+y,x,1/2+z
1/2+y,1/2+x,z
z,1/2+y,1/2+x
1/2+z,y,1/2+x
1/2+z,1/2+y,x
x,1/2-y,1/2-z
1/2+x,-y,1/2-z
1/2+x,1/2-y,-z
y,1/2-z,1/2-x
1/2+y,-z,1/2-x
1/2+y,1/2-z,-x
z,1/2-x,1/2-y
1/2+z,-x,1/2-y
1/2+z,1/2-x,-y
x,1/2-z,1/2-y
1/2+x,-z,1/2-y
1/2+x,1/2-z,-y
y,1/2-x,1/2-z
1/2+y,-x,1/2-z
1/2+y,1/2-x,-z
z,1/2-y,1/2-x
1/2+z,-y,1/2-x
1/2+z,1/2-y,-x
-x,1/2+y,1/2-z
1/2-x,y,1/2-z
1/2-x,1/2+y,-z
-y,1/2+z,1/2-x
1/2-y,z,1/2-x
1/2-y,1/2+z,-x
-z,1/2+x,1/2-y
1/2-z,x,1/2-y
1/2-z,1/2+x,-y
-x,1/2+z,1/2-y
1/2-x,z,1/2-y
1/2-x,1/2+z,-y
-y,1/2+x,1/2-z
1/2-y,x,1/2-z
1/2-y,1/2+x,-z
-z,1/2+y,1/2-x
1/2-z,y,1/2-x
1/2-z,1/2+y,-x
-x,1/2-y,1/2+z
1/2-x,-y,1/2+z
1/2-x,1/2-y,z
-y,1/2-z,1/2+x
1/2-y,-z,1/2+x
1/2-y,1/2-z,x
-z,1/2-x,1/2+y
1/2-z,-x,1/2+y
1/2-z,1/2-x,y
-x,1/2-z,1/2+y
1/2-x,-z,1/2+y
1/2-x,1/2-z,y
-y,1/2-x,1/2+z
1/2-y,-x,1/2+z
1/2-y,1/2-x,z
-z,1/2-y,1/2+x
1/2-z,-y,1/2+x
1/2-z,1/2-y,x
-x,1/2-y,1/2-z
1/2-x,-y,1/2-z
1/2-x,1/2-y,-z
-y,1/2-z,1/2-x
1/2-y,-z,1/2-x
1/2-y,1/2-z,-x
-z,1/2-x,1/2-y
1/2-z,-x,1/2-y
1/2-z,1/2-x,-y
-x,1/2-z,1/2-y
1/2-x,-z,1/2-y
1/2-x,1/2-z,-y
-y,1/2-x,1/2-z
1/2-y,-x,1/2-z
1/2-y,1/2-x,-z
-z,1/2-y,1/2-x
1/2-z,-y,1/2-x
1/2-z,1/2-y,-x
-x,1/2+y,1/2+z
1/2-x,y,1/2+z
1/2-x,1/2+y,z
-y,1/2+z,1/2+x
1/2-y,z,1/2+x
1/2-y,1/2+z,x
-z,1/2+x,1/2+y
1/2-z,x,1/2+y
1/2-z,1/2+x,y
-x,1/2+z,1/2+y
1/2-x,z,1/2+y
1/2-x,1/2+z,y
-y,1/2+x,1/2+z
1/2-y,x,1/2+z
1/2-y,1/2+x,z
-z,1/2+y,1/2+x
1/2-z,y,1/2+x
1/2-z,1/2+y,x
x,1/2-y,1/2+z
1/2+x,-y,1/2+z
1/2+x,1/2-y,z
y,1/2-z,1/2+x
1/2+y,-z,1/2+x
1/2+y,1/2-z,x
z,1/2-x,1/2+y
1/2+z,-x,1/2+y
1/2+z,1/2-x,y
x,1/2-z,1/2+y
1/2+x,-z,1/2+y
1/2+x,1/2-z,y
y,1/2-x,1/2+z
1/2+y,-x,1/2+z
1/2+y,1/2-x,z
z,1/2-y,1/2+x
1/2+z,-y,1/2+x
1/2+z,1/2-y,x
x,1/2+y,1/2-z
1/2+x,y,1/2-z
1/2+x,1/2+y,-z
y,1/2+z,1/2-x
1/2+y,z,1/2-x
1/2+y,1/2+z,-x
z,1/2+x,1/2-y
1/2+z,x,1/2-y
1/2+z,1/2+x,-y
x,1/2+z,1/2-y
1/2+x,z,1/2-y
1/2+x,1/2+z,-y
y,1/2+x,1/2-z
1/2+y,x,1/2-z
1/2+y,1/2+x,-z
z,1/2+y,1/2-x
1/2+z,y,1/2-x
1/2+z,1/2+y,-x
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_symmetry_multiplicity
_atom_site_Wyckoff_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
_atom_site_attached_hydrogens
_atom_site_calc_flag
Mn1 Mn0 4 b 0.5 0.5 0.5 1. 0 d
Mn2 Mn0 24 d 0. 0.25 0.25 1. 0 d
Mn3 Mn0 32 f 0.377 0.377 0.377 1. 0 d
Mn4 Mn0 32 f 0.186 0.186 0.186 1. 0 d
Y1 Y0 24 e 0.235 0. 0. 1. 0 d
D1 D0 4 a 0. 0. 0. 1. 0 d
D2 D0 32 f 0.101 0.101 0.101 1. 0 d
D3 D0 96 j 0.167 0. 0.37 0.4 0 d
D4 D0 96 k 0.153 0.153 0.01 0.18 0 d
loop_
_atom_type_symbol
_atom_type_oxidation_number
Mn0 0.000
Y0 0.000
D0 0.000
|
1008610.cif | #------------------------------------------------------------------------------
#$Date: 2016-02-14 16:26:36 +0200 (Sun, 14 Feb 2016) $
#$Revision: 176435 $
#$URL: svn://www.crystallography.net/cod/cif/1/00/86/1008610.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_1008610
loop_
_publ_author_name
'Soubeyroux, J L'
'Reau, J M'
'Matar, S'
'Hagenmueller, P'
'Lucat, C'
_publ_section_title
;
Etude par diffraction de neutrons de la solution solide Pb~1-x~ Th~x~
F~2+2x~
;
_journal_coden_ASTM SSIOD3
_journal_name_full 'Solid State Ionics'
_journal_page_first 215
_journal_page_last 229
_journal_paper_doi 10.1016/0167-2738(81)90181-8
_journal_volume 2
_journal_year 1981
_chemical_formula_structural 'Pb.975 Th.025 F2.05'
_chemical_formula_sum 'F2.05 Pb0.975 Th0.025'
_chemical_name_systematic 'Lead thorium fluoride (.98/.03/2.05)'
_space_group_IT_number 225
_symmetry_cell_setting cubic
_symmetry_Int_Tables_number 225
_symmetry_space_group_name_Hall '-F 4 2 3'
_symmetry_space_group_name_H-M 'F m -3 m'
_cell_angle_alpha 90
_cell_angle_beta 90
_cell_angle_gamma 90
_cell_formula_units_Z 4
_cell_length_a 5.9454(3)
_cell_length_b 5.9454(3)
_cell_length_c 5.9454(3)
_cell_volume 210.2
_refine_ls_R_factor_all 0.02
_cod_original_formula_sum 'F2.05 Pb.975 Th.025'
_cod_database_code 1008610
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
y,z,x
z,x,y
x,z,y
y,x,z
z,y,x
x,-y,-z
y,-z,-x
z,-x,-y
x,-z,-y
y,-x,-z
z,-y,-x
-x,y,-z
-y,z,-x
-z,x,-y
-x,z,-y
-y,x,-z
-z,y,-x
-x,-y,z
-y,-z,x
-z,-x,y
-x,-z,y
-y,-x,z
-z,-y,x
-x,-y,-z
-y,-z,-x
-z,-x,-y
-x,-z,-y
-y,-x,-z
-z,-y,-x
-x,y,z
-y,z,x
-z,x,y
-x,z,y
-y,x,z
-z,y,x
x,-y,z
y,-z,x
z,-x,y
x,-z,y
y,-x,z
z,-y,x
x,y,-z
y,z,-x
z,x,-y
x,z,-y
y,x,-z
z,y,-x
x,1/2+y,1/2+z
1/2+x,y,1/2+z
1/2+x,1/2+y,z
y,1/2+z,1/2+x
1/2+y,z,1/2+x
1/2+y,1/2+z,x
z,1/2+x,1/2+y
1/2+z,x,1/2+y
1/2+z,1/2+x,y
x,1/2+z,1/2+y
1/2+x,z,1/2+y
1/2+x,1/2+z,y
y,1/2+x,1/2+z
1/2+y,x,1/2+z
1/2+y,1/2+x,z
z,1/2+y,1/2+x
1/2+z,y,1/2+x
1/2+z,1/2+y,x
x,1/2-y,1/2-z
1/2+x,-y,1/2-z
1/2+x,1/2-y,-z
y,1/2-z,1/2-x
1/2+y,-z,1/2-x
1/2+y,1/2-z,-x
z,1/2-x,1/2-y
1/2+z,-x,1/2-y
1/2+z,1/2-x,-y
x,1/2-z,1/2-y
1/2+x,-z,1/2-y
1/2+x,1/2-z,-y
y,1/2-x,1/2-z
1/2+y,-x,1/2-z
1/2+y,1/2-x,-z
z,1/2-y,1/2-x
1/2+z,-y,1/2-x
1/2+z,1/2-y,-x
-x,1/2+y,1/2-z
1/2-x,y,1/2-z
1/2-x,1/2+y,-z
-y,1/2+z,1/2-x
1/2-y,z,1/2-x
1/2-y,1/2+z,-x
-z,1/2+x,1/2-y
1/2-z,x,1/2-y
1/2-z,1/2+x,-y
-x,1/2+z,1/2-y
1/2-x,z,1/2-y
1/2-x,1/2+z,-y
-y,1/2+x,1/2-z
1/2-y,x,1/2-z
1/2-y,1/2+x,-z
-z,1/2+y,1/2-x
1/2-z,y,1/2-x
1/2-z,1/2+y,-x
-x,1/2-y,1/2+z
1/2-x,-y,1/2+z
1/2-x,1/2-y,z
-y,1/2-z,1/2+x
1/2-y,-z,1/2+x
1/2-y,1/2-z,x
-z,1/2-x,1/2+y
1/2-z,-x,1/2+y
1/2-z,1/2-x,y
-x,1/2-z,1/2+y
1/2-x,-z,1/2+y
1/2-x,1/2-z,y
-y,1/2-x,1/2+z
1/2-y,-x,1/2+z
1/2-y,1/2-x,z
-z,1/2-y,1/2+x
1/2-z,-y,1/2+x
1/2-z,1/2-y,x
-x,1/2-y,1/2-z
1/2-x,-y,1/2-z
1/2-x,1/2-y,-z
-y,1/2-z,1/2-x
1/2-y,-z,1/2-x
1/2-y,1/2-z,-x
-z,1/2-x,1/2-y
1/2-z,-x,1/2-y
1/2-z,1/2-x,-y
-x,1/2-z,1/2-y
1/2-x,-z,1/2-y
1/2-x,1/2-z,-y
-y,1/2-x,1/2-z
1/2-y,-x,1/2-z
1/2-y,1/2-x,-z
-z,1/2-y,1/2-x
1/2-z,-y,1/2-x
1/2-z,1/2-y,-x
-x,1/2+y,1/2+z
1/2-x,y,1/2+z
1/2-x,1/2+y,z
-y,1/2+z,1/2+x
1/2-y,z,1/2+x
1/2-y,1/2+z,x
-z,1/2+x,1/2+y
1/2-z,x,1/2+y
1/2-z,1/2+x,y
-x,1/2+z,1/2+y
1/2-x,z,1/2+y
1/2-x,1/2+z,y
-y,1/2+x,1/2+z
1/2-y,x,1/2+z
1/2-y,1/2+x,z
-z,1/2+y,1/2+x
1/2-z,y,1/2+x
1/2-z,1/2+y,x
x,1/2-y,1/2+z
1/2+x,-y,1/2+z
1/2+x,1/2-y,z
y,1/2-z,1/2+x
1/2+y,-z,1/2+x
1/2+y,1/2-z,x
z,1/2-x,1/2+y
1/2+z,-x,1/2+y
1/2+z,1/2-x,y
x,1/2-z,1/2+y
1/2+x,-z,1/2+y
1/2+x,1/2-z,y
y,1/2-x,1/2+z
1/2+y,-x,1/2+z
1/2+y,1/2-x,z
z,1/2-y,1/2+x
1/2+z,-y,1/2+x
1/2+z,1/2-y,x
x,1/2+y,1/2-z
1/2+x,y,1/2-z
1/2+x,1/2+y,-z
y,1/2+z,1/2-x
1/2+y,z,1/2-x
1/2+y,1/2+z,-x
z,1/2+x,1/2-y
1/2+z,x,1/2-y
1/2+z,1/2+x,-y
x,1/2+z,1/2-y
1/2+x,z,1/2-y
1/2+x,1/2+z,-y
y,1/2+x,1/2-z
1/2+y,x,1/2-z
1/2+y,1/2+x,-z
z,1/2+y,1/2-x
1/2+z,y,1/2-x
1/2+z,1/2+y,-x
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_symmetry_multiplicity
_atom_site_Wyckoff_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
_atom_site_attached_hydrogens
_atom_site_calc_flag
Pb1 Pb2+ 4 a 0. 0. 0. 0.975 0 d
Th1 Th4+ 4 a 0. 0. 0. 0.025 0 d
F1 F1- 8 c 0.25 0.25 0.25 0.99 0 d
F2 F1- 48 i 0.5 0.386(6) 0.386(6) 0.005 0 d
loop_
_atom_type_symbol
_atom_type_oxidation_number
Pb2+ 2.000
Th4+ 4.000
F1- -1.000
|
1008611.cif | #------------------------------------------------------------------------------
#$Date: 2016-02-14 16:26:36 +0200 (Sun, 14 Feb 2016) $
#$Revision: 176435 $
#$URL: svn://www.crystallography.net/cod/cif/1/00/86/1008611.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_1008611
loop_
_publ_author_name
'Soubeyroux, J L'
'Reau, J M'
'Matar, S'
'Hagenmueller, P'
'Lucat, C'
_publ_section_title
;
Etude par diffraction de neutrons de la solution solide Pb~1-x~ Th~x~
F~2+2x~
;
_journal_coden_ASTM SSIOD3
_journal_name_full 'Solid State Ionics'
_journal_page_first 215
_journal_page_last 229
_journal_paper_doi 10.1016/0167-2738(81)90181-8
_journal_volume 2
_journal_year 1981
_chemical_formula_structural 'Pb.95 Th.05 F2.1'
_chemical_formula_sum 'F2.1 Pb0.95 Th0.05'
_chemical_name_systematic 'Lead thorium fluoride (.95/.05/2.1)'
_space_group_IT_number 225
_symmetry_cell_setting cubic
_symmetry_Int_Tables_number 225
_symmetry_space_group_name_Hall '-F 4 2 3'
_symmetry_space_group_name_H-M 'F m -3 m'
_cell_angle_alpha 90
_cell_angle_beta 90
_cell_angle_gamma 90
_cell_formula_units_Z 4
_cell_length_a 5.9465(3)
_cell_length_b 5.9465(3)
_cell_length_c 5.9465(3)
_cell_volume 210.3
_refine_ls_R_factor_all 0.017
_cod_original_formula_sum 'F2.1 Pb.95 Th.05'
_cod_database_code 1008611
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
y,z,x
z,x,y
x,z,y
y,x,z
z,y,x
x,-y,-z
y,-z,-x
z,-x,-y
x,-z,-y
y,-x,-z
z,-y,-x
-x,y,-z
-y,z,-x
-z,x,-y
-x,z,-y
-y,x,-z
-z,y,-x
-x,-y,z
-y,-z,x
-z,-x,y
-x,-z,y
-y,-x,z
-z,-y,x
-x,-y,-z
-y,-z,-x
-z,-x,-y
-x,-z,-y
-y,-x,-z
-z,-y,-x
-x,y,z
-y,z,x
-z,x,y
-x,z,y
-y,x,z
-z,y,x
x,-y,z
y,-z,x
z,-x,y
x,-z,y
y,-x,z
z,-y,x
x,y,-z
y,z,-x
z,x,-y
x,z,-y
y,x,-z
z,y,-x
x,1/2+y,1/2+z
1/2+x,y,1/2+z
1/2+x,1/2+y,z
y,1/2+z,1/2+x
1/2+y,z,1/2+x
1/2+y,1/2+z,x
z,1/2+x,1/2+y
1/2+z,x,1/2+y
1/2+z,1/2+x,y
x,1/2+z,1/2+y
1/2+x,z,1/2+y
1/2+x,1/2+z,y
y,1/2+x,1/2+z
1/2+y,x,1/2+z
1/2+y,1/2+x,z
z,1/2+y,1/2+x
1/2+z,y,1/2+x
1/2+z,1/2+y,x
x,1/2-y,1/2-z
1/2+x,-y,1/2-z
1/2+x,1/2-y,-z
y,1/2-z,1/2-x
1/2+y,-z,1/2-x
1/2+y,1/2-z,-x
z,1/2-x,1/2-y
1/2+z,-x,1/2-y
1/2+z,1/2-x,-y
x,1/2-z,1/2-y
1/2+x,-z,1/2-y
1/2+x,1/2-z,-y
y,1/2-x,1/2-z
1/2+y,-x,1/2-z
1/2+y,1/2-x,-z
z,1/2-y,1/2-x
1/2+z,-y,1/2-x
1/2+z,1/2-y,-x
-x,1/2+y,1/2-z
1/2-x,y,1/2-z
1/2-x,1/2+y,-z
-y,1/2+z,1/2-x
1/2-y,z,1/2-x
1/2-y,1/2+z,-x
-z,1/2+x,1/2-y
1/2-z,x,1/2-y
1/2-z,1/2+x,-y
-x,1/2+z,1/2-y
1/2-x,z,1/2-y
1/2-x,1/2+z,-y
-y,1/2+x,1/2-z
1/2-y,x,1/2-z
1/2-y,1/2+x,-z
-z,1/2+y,1/2-x
1/2-z,y,1/2-x
1/2-z,1/2+y,-x
-x,1/2-y,1/2+z
1/2-x,-y,1/2+z
1/2-x,1/2-y,z
-y,1/2-z,1/2+x
1/2-y,-z,1/2+x
1/2-y,1/2-z,x
-z,1/2-x,1/2+y
1/2-z,-x,1/2+y
1/2-z,1/2-x,y
-x,1/2-z,1/2+y
1/2-x,-z,1/2+y
1/2-x,1/2-z,y
-y,1/2-x,1/2+z
1/2-y,-x,1/2+z
1/2-y,1/2-x,z
-z,1/2-y,1/2+x
1/2-z,-y,1/2+x
1/2-z,1/2-y,x
-x,1/2-y,1/2-z
1/2-x,-y,1/2-z
1/2-x,1/2-y,-z
-y,1/2-z,1/2-x
1/2-y,-z,1/2-x
1/2-y,1/2-z,-x
-z,1/2-x,1/2-y
1/2-z,-x,1/2-y
1/2-z,1/2-x,-y
-x,1/2-z,1/2-y
1/2-x,-z,1/2-y
1/2-x,1/2-z,-y
-y,1/2-x,1/2-z
1/2-y,-x,1/2-z
1/2-y,1/2-x,-z
-z,1/2-y,1/2-x
1/2-z,-y,1/2-x
1/2-z,1/2-y,-x
-x,1/2+y,1/2+z
1/2-x,y,1/2+z
1/2-x,1/2+y,z
-y,1/2+z,1/2+x
1/2-y,z,1/2+x
1/2-y,1/2+z,x
-z,1/2+x,1/2+y
1/2-z,x,1/2+y
1/2-z,1/2+x,y
-x,1/2+z,1/2+y
1/2-x,z,1/2+y
1/2-x,1/2+z,y
-y,1/2+x,1/2+z
1/2-y,x,1/2+z
1/2-y,1/2+x,z
-z,1/2+y,1/2+x
1/2-z,y,1/2+x
1/2-z,1/2+y,x
x,1/2-y,1/2+z
1/2+x,-y,1/2+z
1/2+x,1/2-y,z
y,1/2-z,1/2+x
1/2+y,-z,1/2+x
1/2+y,1/2-z,x
z,1/2-x,1/2+y
1/2+z,-x,1/2+y
1/2+z,1/2-x,y
x,1/2-z,1/2+y
1/2+x,-z,1/2+y
1/2+x,1/2-z,y
y,1/2-x,1/2+z
1/2+y,-x,1/2+z
1/2+y,1/2-x,z
z,1/2-y,1/2+x
1/2+z,-y,1/2+x
1/2+z,1/2-y,x
x,1/2+y,1/2-z
1/2+x,y,1/2-z
1/2+x,1/2+y,-z
y,1/2+z,1/2-x
1/2+y,z,1/2-x
1/2+y,1/2+z,-x
z,1/2+x,1/2-y
1/2+z,x,1/2-y
1/2+z,1/2+x,-y
x,1/2+z,1/2-y
1/2+x,z,1/2-y
1/2+x,1/2+z,-y
y,1/2+x,1/2-z
1/2+y,x,1/2-z
1/2+y,1/2+x,-z
z,1/2+y,1/2-x
1/2+z,y,1/2-x
1/2+z,1/2+y,-x
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_symmetry_multiplicity
_atom_site_Wyckoff_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
_atom_site_attached_hydrogens
_atom_site_calc_flag
Pb1 Pb2+ 4 a 0. 0. 0. 0.95 0 d
Th1 Th4+ 4 a 0. 0. 0. 0.05 0 d
F1 F1- 8 c 0.25 0.25 0.25 0.8 0 d
F2 F1- 32 f 0.406(4) 0.406(4) 0.406(4) 0.01 0 d
F3 F1- 32 f 0.288(7) 0.288(7) 0.288(7) 0.05 0 d
loop_
_atom_type_symbol
_atom_type_oxidation_number
Pb2+ 2.000
Th4+ 4.000
F1- -1.000
|
1008612.cif | #------------------------------------------------------------------------------
#$Date: 2016-02-14 16:26:36 +0200 (Sun, 14 Feb 2016) $
#$Revision: 176435 $
#$URL: svn://www.crystallography.net/cod/cif/1/00/86/1008612.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_1008612
loop_
_publ_author_name
'Soubeyroux, J L'
'Reau, J M'
'Matar, S'
'Hagenmueller, P'
'Lucat, C'
_publ_section_title
;
Etude par diffraction de neutrons de la solution solide Pb~1-x~ Th~x~
F~2+2x~
;
_journal_coden_ASTM SSIOD3
_journal_name_full 'Solid State Ionics'
_journal_page_first 215
_journal_page_last 229
_journal_paper_doi 10.1016/0167-2738(81)90181-8
_journal_volume 2
_journal_year 1981
_chemical_formula_structural 'Pb.9 Th.1 F2.2'
_chemical_formula_sum 'F2.2 Pb0.9 Th0.1'
_chemical_name_systematic 'Lead thorium fluoride (.9/.1/2.2)'
_space_group_IT_number 225
_symmetry_cell_setting cubic
_symmetry_Int_Tables_number 225
_symmetry_space_group_name_Hall '-F 4 2 3'
_symmetry_space_group_name_H-M 'F m -3 m'
_cell_angle_alpha 90
_cell_angle_beta 90
_cell_angle_gamma 90
_cell_formula_units_Z 4
_cell_length_a 5.9528(3)
_cell_length_b 5.9528(3)
_cell_length_c 5.9528(3)
_cell_volume 210.9
_refine_ls_R_factor_all 0.022
_cod_original_formula_sum 'F2.2 Pb.9 Th.1'
_cod_database_code 1008612
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
y,z,x
z,x,y
x,z,y
y,x,z
z,y,x
x,-y,-z
y,-z,-x
z,-x,-y
x,-z,-y
y,-x,-z
z,-y,-x
-x,y,-z
-y,z,-x
-z,x,-y
-x,z,-y
-y,x,-z
-z,y,-x
-x,-y,z
-y,-z,x
-z,-x,y
-x,-z,y
-y,-x,z
-z,-y,x
-x,-y,-z
-y,-z,-x
-z,-x,-y
-x,-z,-y
-y,-x,-z
-z,-y,-x
-x,y,z
-y,z,x
-z,x,y
-x,z,y
-y,x,z
-z,y,x
x,-y,z
y,-z,x
z,-x,y
x,-z,y
y,-x,z
z,-y,x
x,y,-z
y,z,-x
z,x,-y
x,z,-y
y,x,-z
z,y,-x
x,1/2+y,1/2+z
1/2+x,y,1/2+z
1/2+x,1/2+y,z
y,1/2+z,1/2+x
1/2+y,z,1/2+x
1/2+y,1/2+z,x
z,1/2+x,1/2+y
1/2+z,x,1/2+y
1/2+z,1/2+x,y
x,1/2+z,1/2+y
1/2+x,z,1/2+y
1/2+x,1/2+z,y
y,1/2+x,1/2+z
1/2+y,x,1/2+z
1/2+y,1/2+x,z
z,1/2+y,1/2+x
1/2+z,y,1/2+x
1/2+z,1/2+y,x
x,1/2-y,1/2-z
1/2+x,-y,1/2-z
1/2+x,1/2-y,-z
y,1/2-z,1/2-x
1/2+y,-z,1/2-x
1/2+y,1/2-z,-x
z,1/2-x,1/2-y
1/2+z,-x,1/2-y
1/2+z,1/2-x,-y
x,1/2-z,1/2-y
1/2+x,-z,1/2-y
1/2+x,1/2-z,-y
y,1/2-x,1/2-z
1/2+y,-x,1/2-z
1/2+y,1/2-x,-z
z,1/2-y,1/2-x
1/2+z,-y,1/2-x
1/2+z,1/2-y,-x
-x,1/2+y,1/2-z
1/2-x,y,1/2-z
1/2-x,1/2+y,-z
-y,1/2+z,1/2-x
1/2-y,z,1/2-x
1/2-y,1/2+z,-x
-z,1/2+x,1/2-y
1/2-z,x,1/2-y
1/2-z,1/2+x,-y
-x,1/2+z,1/2-y
1/2-x,z,1/2-y
1/2-x,1/2+z,-y
-y,1/2+x,1/2-z
1/2-y,x,1/2-z
1/2-y,1/2+x,-z
-z,1/2+y,1/2-x
1/2-z,y,1/2-x
1/2-z,1/2+y,-x
-x,1/2-y,1/2+z
1/2-x,-y,1/2+z
1/2-x,1/2-y,z
-y,1/2-z,1/2+x
1/2-y,-z,1/2+x
1/2-y,1/2-z,x
-z,1/2-x,1/2+y
1/2-z,-x,1/2+y
1/2-z,1/2-x,y
-x,1/2-z,1/2+y
1/2-x,-z,1/2+y
1/2-x,1/2-z,y
-y,1/2-x,1/2+z
1/2-y,-x,1/2+z
1/2-y,1/2-x,z
-z,1/2-y,1/2+x
1/2-z,-y,1/2+x
1/2-z,1/2-y,x
-x,1/2-y,1/2-z
1/2-x,-y,1/2-z
1/2-x,1/2-y,-z
-y,1/2-z,1/2-x
1/2-y,-z,1/2-x
1/2-y,1/2-z,-x
-z,1/2-x,1/2-y
1/2-z,-x,1/2-y
1/2-z,1/2-x,-y
-x,1/2-z,1/2-y
1/2-x,-z,1/2-y
1/2-x,1/2-z,-y
-y,1/2-x,1/2-z
1/2-y,-x,1/2-z
1/2-y,1/2-x,-z
-z,1/2-y,1/2-x
1/2-z,-y,1/2-x
1/2-z,1/2-y,-x
-x,1/2+y,1/2+z
1/2-x,y,1/2+z
1/2-x,1/2+y,z
-y,1/2+z,1/2+x
1/2-y,z,1/2+x
1/2-y,1/2+z,x
-z,1/2+x,1/2+y
1/2-z,x,1/2+y
1/2-z,1/2+x,y
-x,1/2+z,1/2+y
1/2-x,z,1/2+y
1/2-x,1/2+z,y
-y,1/2+x,1/2+z
1/2-y,x,1/2+z
1/2-y,1/2+x,z
-z,1/2+y,1/2+x
1/2-z,y,1/2+x
1/2-z,1/2+y,x
x,1/2-y,1/2+z
1/2+x,-y,1/2+z
1/2+x,1/2-y,z
y,1/2-z,1/2+x
1/2+y,-z,1/2+x
1/2+y,1/2-z,x
z,1/2-x,1/2+y
1/2+z,-x,1/2+y
1/2+z,1/2-x,y
x,1/2-z,1/2+y
1/2+x,-z,1/2+y
1/2+x,1/2-z,y
y,1/2-x,1/2+z
1/2+y,-x,1/2+z
1/2+y,1/2-x,z
z,1/2-y,1/2+x
1/2+z,-y,1/2+x
1/2+z,1/2-y,x
x,1/2+y,1/2-z
1/2+x,y,1/2-z
1/2+x,1/2+y,-z
y,1/2+z,1/2-x
1/2+y,z,1/2-x
1/2+y,1/2+z,-x
z,1/2+x,1/2-y
1/2+z,x,1/2-y
1/2+z,1/2+x,-y
x,1/2+z,1/2-y
1/2+x,z,1/2-y
1/2+x,1/2+z,-y
y,1/2+x,1/2-z
1/2+y,x,1/2-z
1/2+y,1/2+x,-z
z,1/2+y,1/2-x
1/2+z,y,1/2-x
1/2+z,1/2+y,-x
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_symmetry_multiplicity
_atom_site_Wyckoff_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
_atom_site_attached_hydrogens
_atom_site_calc_flag
Pb1 Pb2+ 4 a 0. 0. 0. 0.9 0 d
Th1 Th4+ 4 a 0. 0. 0. 0.1 0 d
F1 F1- 8 c 0.25 0.25 0.25 0.75 0 d
F2 F1- 48 i 0.5 0.402(6) 0.402(6) 0.01 0 d
F3 F1- 32 f 0.385(4) 0.385(4) 0.385(4) 0.02 0 d
F4 F1- 32 f 0.297(5) 0.297(5) 0.297(5) 0.05 0 d
loop_
_atom_type_symbol
_atom_type_oxidation_number
Pb2+ 2.000
Th4+ 4.000
F1- -1.000
|
1008613.cif | #------------------------------------------------------------------------------
#$Date: 2016-02-14 16:26:36 +0200 (Sun, 14 Feb 2016) $
#$Revision: 176435 $
#$URL: svn://www.crystallography.net/cod/cif/1/00/86/1008613.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_1008613
loop_
_publ_author_name
'Soubeyroux, J L'
'Reau, J M'
'Matar, S'
'Hagenmueller, P'
'Lucat, C'
_publ_section_title
;
Etude par diffraction de neutrons de la solution solide Pb~1-x~ Th~x~
F~2+2x~
;
_journal_coden_ASTM SSIOD3
_journal_name_full 'Solid State Ionics'
_journal_page_first 215
_journal_page_last 229
_journal_paper_doi 10.1016/0167-2738(81)90181-8
_journal_volume 2
_journal_year 1981
_chemical_formula_structural 'Pb.875 Th.125 F2.25'
_chemical_formula_sum 'F2.25 Pb0.875 Th0.125'
_chemical_name_systematic 'Lead thorium fluoride (.88/.13/2.25)'
_space_group_IT_number 225
_symmetry_cell_setting cubic
_symmetry_Int_Tables_number 225
_symmetry_space_group_name_Hall '-F 4 2 3'
_symmetry_space_group_name_H-M 'F m -3 m'
_cell_angle_alpha 90
_cell_angle_beta 90
_cell_angle_gamma 90
_cell_formula_units_Z 4
_cell_length_a 5.9570(3)
_cell_length_b 5.9570(3)
_cell_length_c 5.9570(3)
_cell_volume 211.4
_refine_ls_R_factor_all 0.019
_cod_original_formula_sum 'F2.25 Pb.875 Th.125'
_cod_database_code 1008613
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
y,z,x
z,x,y
x,z,y
y,x,z
z,y,x
x,-y,-z
y,-z,-x
z,-x,-y
x,-z,-y
y,-x,-z
z,-y,-x
-x,y,-z
-y,z,-x
-z,x,-y
-x,z,-y
-y,x,-z
-z,y,-x
-x,-y,z
-y,-z,x
-z,-x,y
-x,-z,y
-y,-x,z
-z,-y,x
-x,-y,-z
-y,-z,-x
-z,-x,-y
-x,-z,-y
-y,-x,-z
-z,-y,-x
-x,y,z
-y,z,x
-z,x,y
-x,z,y
-y,x,z
-z,y,x
x,-y,z
y,-z,x
z,-x,y
x,-z,y
y,-x,z
z,-y,x
x,y,-z
y,z,-x
z,x,-y
x,z,-y
y,x,-z
z,y,-x
x,1/2+y,1/2+z
1/2+x,y,1/2+z
1/2+x,1/2+y,z
y,1/2+z,1/2+x
1/2+y,z,1/2+x
1/2+y,1/2+z,x
z,1/2+x,1/2+y
1/2+z,x,1/2+y
1/2+z,1/2+x,y
x,1/2+z,1/2+y
1/2+x,z,1/2+y
1/2+x,1/2+z,y
y,1/2+x,1/2+z
1/2+y,x,1/2+z
1/2+y,1/2+x,z
z,1/2+y,1/2+x
1/2+z,y,1/2+x
1/2+z,1/2+y,x
x,1/2-y,1/2-z
1/2+x,-y,1/2-z
1/2+x,1/2-y,-z
y,1/2-z,1/2-x
1/2+y,-z,1/2-x
1/2+y,1/2-z,-x
z,1/2-x,1/2-y
1/2+z,-x,1/2-y
1/2+z,1/2-x,-y
x,1/2-z,1/2-y
1/2+x,-z,1/2-y
1/2+x,1/2-z,-y
y,1/2-x,1/2-z
1/2+y,-x,1/2-z
1/2+y,1/2-x,-z
z,1/2-y,1/2-x
1/2+z,-y,1/2-x
1/2+z,1/2-y,-x
-x,1/2+y,1/2-z
1/2-x,y,1/2-z
1/2-x,1/2+y,-z
-y,1/2+z,1/2-x
1/2-y,z,1/2-x
1/2-y,1/2+z,-x
-z,1/2+x,1/2-y
1/2-z,x,1/2-y
1/2-z,1/2+x,-y
-x,1/2+z,1/2-y
1/2-x,z,1/2-y
1/2-x,1/2+z,-y
-y,1/2+x,1/2-z
1/2-y,x,1/2-z
1/2-y,1/2+x,-z
-z,1/2+y,1/2-x
1/2-z,y,1/2-x
1/2-z,1/2+y,-x
-x,1/2-y,1/2+z
1/2-x,-y,1/2+z
1/2-x,1/2-y,z
-y,1/2-z,1/2+x
1/2-y,-z,1/2+x
1/2-y,1/2-z,x
-z,1/2-x,1/2+y
1/2-z,-x,1/2+y
1/2-z,1/2-x,y
-x,1/2-z,1/2+y
1/2-x,-z,1/2+y
1/2-x,1/2-z,y
-y,1/2-x,1/2+z
1/2-y,-x,1/2+z
1/2-y,1/2-x,z
-z,1/2-y,1/2+x
1/2-z,-y,1/2+x
1/2-z,1/2-y,x
-x,1/2-y,1/2-z
1/2-x,-y,1/2-z
1/2-x,1/2-y,-z
-y,1/2-z,1/2-x
1/2-y,-z,1/2-x
1/2-y,1/2-z,-x
-z,1/2-x,1/2-y
1/2-z,-x,1/2-y
1/2-z,1/2-x,-y
-x,1/2-z,1/2-y
1/2-x,-z,1/2-y
1/2-x,1/2-z,-y
-y,1/2-x,1/2-z
1/2-y,-x,1/2-z
1/2-y,1/2-x,-z
-z,1/2-y,1/2-x
1/2-z,-y,1/2-x
1/2-z,1/2-y,-x
-x,1/2+y,1/2+z
1/2-x,y,1/2+z
1/2-x,1/2+y,z
-y,1/2+z,1/2+x
1/2-y,z,1/2+x
1/2-y,1/2+z,x
-z,1/2+x,1/2+y
1/2-z,x,1/2+y
1/2-z,1/2+x,y
-x,1/2+z,1/2+y
1/2-x,z,1/2+y
1/2-x,1/2+z,y
-y,1/2+x,1/2+z
1/2-y,x,1/2+z
1/2-y,1/2+x,z
-z,1/2+y,1/2+x
1/2-z,y,1/2+x
1/2-z,1/2+y,x
x,1/2-y,1/2+z
1/2+x,-y,1/2+z
1/2+x,1/2-y,z
y,1/2-z,1/2+x
1/2+y,-z,1/2+x
1/2+y,1/2-z,x
z,1/2-x,1/2+y
1/2+z,-x,1/2+y
1/2+z,1/2-x,y
x,1/2-z,1/2+y
1/2+x,-z,1/2+y
1/2+x,1/2-z,y
y,1/2-x,1/2+z
1/2+y,-x,1/2+z
1/2+y,1/2-x,z
z,1/2-y,1/2+x
1/2+z,-y,1/2+x
1/2+z,1/2-y,x
x,1/2+y,1/2-z
1/2+x,y,1/2-z
1/2+x,1/2+y,-z
y,1/2+z,1/2-x
1/2+y,z,1/2-x
1/2+y,1/2+z,-x
z,1/2+x,1/2-y
1/2+z,x,1/2-y
1/2+z,1/2+x,-y
x,1/2+z,1/2-y
1/2+x,z,1/2-y
1/2+x,1/2+z,-y
y,1/2+x,1/2-z
1/2+y,x,1/2-z
1/2+y,1/2+x,-z
z,1/2+y,1/2-x
1/2+z,y,1/2-x
1/2+z,1/2+y,-x
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_symmetry_multiplicity
_atom_site_Wyckoff_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
_atom_site_attached_hydrogens
_atom_site_calc_flag
Pb1 Pb2+ 4 a 0. 0. 0. 0.875 0 d
Th1 Th4+ 4 a 0. 0. 0. 0.125 0 d
F1 F1- 8 c 0.25 0.25 0.25 0.73 0 d
F2 F1- 48 i 0.5 0.406(3) 0.406(3) 0.015 0 d
F3 F1- 32 f 0.391(4) 0.391(4) 0.391(4) 0.027 0 d
F4 F1- 32 f 0.293(5) 0.293(5) 0.293(5) 0.05 0 d
loop_
_atom_type_symbol
_atom_type_oxidation_number
Pb2+ 2.000
Th4+ 4.000
F1- -1.000
|
1008614.cif | #------------------------------------------------------------------------------
#$Date: 2016-02-14 16:26:36 +0200 (Sun, 14 Feb 2016) $
#$Revision: 176435 $
#$URL: svn://www.crystallography.net/cod/cif/1/00/86/1008614.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_1008614
loop_
_publ_author_name
'Soubeyroux, J L'
'Reau, J M'
'Matar, S'
'Hagenmueller, P'
'Lucat, C'
_publ_section_title
;
Etude par diffraction de neutrons de la solution solide Pb~1-x~ Th~x~
F~2+2x~
;
_journal_coden_ASTM SSIOD3
_journal_name_full 'Solid State Ionics'
_journal_page_first 215
_journal_page_last 229
_journal_paper_doi 10.1016/0167-2738(81)90181-8
_journal_volume 2
_journal_year 1981
_chemical_formula_structural 'Pb.85 Th.15 F2.3'
_chemical_formula_sum 'F2.3 Pb0.85 Th0.15'
_chemical_name_systematic 'Lead thorium fluoride (.85/.15/2.3)'
_space_group_IT_number 225
_symmetry_cell_setting cubic
_symmetry_Int_Tables_number 225
_symmetry_space_group_name_Hall '-F 4 2 3'
_symmetry_space_group_name_H-M 'F m -3 m'
_cell_angle_alpha 90
_cell_angle_beta 90
_cell_angle_gamma 90
_cell_formula_units_Z 4
_cell_length_a 5.9581(3)
_cell_length_b 5.9581(3)
_cell_length_c 5.9581(3)
_cell_volume 211.5
_refine_ls_R_factor_all 0.015
_cod_original_formula_sum 'F2.3 Pb.85 Th.15'
_cod_database_code 1008614
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
y,z,x
z,x,y
x,z,y
y,x,z
z,y,x
x,-y,-z
y,-z,-x
z,-x,-y
x,-z,-y
y,-x,-z
z,-y,-x
-x,y,-z
-y,z,-x
-z,x,-y
-x,z,-y
-y,x,-z
-z,y,-x
-x,-y,z
-y,-z,x
-z,-x,y
-x,-z,y
-y,-x,z
-z,-y,x
-x,-y,-z
-y,-z,-x
-z,-x,-y
-x,-z,-y
-y,-x,-z
-z,-y,-x
-x,y,z
-y,z,x
-z,x,y
-x,z,y
-y,x,z
-z,y,x
x,-y,z
y,-z,x
z,-x,y
x,-z,y
y,-x,z
z,-y,x
x,y,-z
y,z,-x
z,x,-y
x,z,-y
y,x,-z
z,y,-x
x,1/2+y,1/2+z
1/2+x,y,1/2+z
1/2+x,1/2+y,z
y,1/2+z,1/2+x
1/2+y,z,1/2+x
1/2+y,1/2+z,x
z,1/2+x,1/2+y
1/2+z,x,1/2+y
1/2+z,1/2+x,y
x,1/2+z,1/2+y
1/2+x,z,1/2+y
1/2+x,1/2+z,y
y,1/2+x,1/2+z
1/2+y,x,1/2+z
1/2+y,1/2+x,z
z,1/2+y,1/2+x
1/2+z,y,1/2+x
1/2+z,1/2+y,x
x,1/2-y,1/2-z
1/2+x,-y,1/2-z
1/2+x,1/2-y,-z
y,1/2-z,1/2-x
1/2+y,-z,1/2-x
1/2+y,1/2-z,-x
z,1/2-x,1/2-y
1/2+z,-x,1/2-y
1/2+z,1/2-x,-y
x,1/2-z,1/2-y
1/2+x,-z,1/2-y
1/2+x,1/2-z,-y
y,1/2-x,1/2-z
1/2+y,-x,1/2-z
1/2+y,1/2-x,-z
z,1/2-y,1/2-x
1/2+z,-y,1/2-x
1/2+z,1/2-y,-x
-x,1/2+y,1/2-z
1/2-x,y,1/2-z
1/2-x,1/2+y,-z
-y,1/2+z,1/2-x
1/2-y,z,1/2-x
1/2-y,1/2+z,-x
-z,1/2+x,1/2-y
1/2-z,x,1/2-y
1/2-z,1/2+x,-y
-x,1/2+z,1/2-y
1/2-x,z,1/2-y
1/2-x,1/2+z,-y
-y,1/2+x,1/2-z
1/2-y,x,1/2-z
1/2-y,1/2+x,-z
-z,1/2+y,1/2-x
1/2-z,y,1/2-x
1/2-z,1/2+y,-x
-x,1/2-y,1/2+z
1/2-x,-y,1/2+z
1/2-x,1/2-y,z
-y,1/2-z,1/2+x
1/2-y,-z,1/2+x
1/2-y,1/2-z,x
-z,1/2-x,1/2+y
1/2-z,-x,1/2+y
1/2-z,1/2-x,y
-x,1/2-z,1/2+y
1/2-x,-z,1/2+y
1/2-x,1/2-z,y
-y,1/2-x,1/2+z
1/2-y,-x,1/2+z
1/2-y,1/2-x,z
-z,1/2-y,1/2+x
1/2-z,-y,1/2+x
1/2-z,1/2-y,x
-x,1/2-y,1/2-z
1/2-x,-y,1/2-z
1/2-x,1/2-y,-z
-y,1/2-z,1/2-x
1/2-y,-z,1/2-x
1/2-y,1/2-z,-x
-z,1/2-x,1/2-y
1/2-z,-x,1/2-y
1/2-z,1/2-x,-y
-x,1/2-z,1/2-y
1/2-x,-z,1/2-y
1/2-x,1/2-z,-y
-y,1/2-x,1/2-z
1/2-y,-x,1/2-z
1/2-y,1/2-x,-z
-z,1/2-y,1/2-x
1/2-z,-y,1/2-x
1/2-z,1/2-y,-x
-x,1/2+y,1/2+z
1/2-x,y,1/2+z
1/2-x,1/2+y,z
-y,1/2+z,1/2+x
1/2-y,z,1/2+x
1/2-y,1/2+z,x
-z,1/2+x,1/2+y
1/2-z,x,1/2+y
1/2-z,1/2+x,y
-x,1/2+z,1/2+y
1/2-x,z,1/2+y
1/2-x,1/2+z,y
-y,1/2+x,1/2+z
1/2-y,x,1/2+z
1/2-y,1/2+x,z
-z,1/2+y,1/2+x
1/2-z,y,1/2+x
1/2-z,1/2+y,x
x,1/2-y,1/2+z
1/2+x,-y,1/2+z
1/2+x,1/2-y,z
y,1/2-z,1/2+x
1/2+y,-z,1/2+x
1/2+y,1/2-z,x
z,1/2-x,1/2+y
1/2+z,-x,1/2+y
1/2+z,1/2-x,y
x,1/2-z,1/2+y
1/2+x,-z,1/2+y
1/2+x,1/2-z,y
y,1/2-x,1/2+z
1/2+y,-x,1/2+z
1/2+y,1/2-x,z
z,1/2-y,1/2+x
1/2+z,-y,1/2+x
1/2+z,1/2-y,x
x,1/2+y,1/2-z
1/2+x,y,1/2-z
1/2+x,1/2+y,-z
y,1/2+z,1/2-x
1/2+y,z,1/2-x
1/2+y,1/2+z,-x
z,1/2+x,1/2-y
1/2+z,x,1/2-y
1/2+z,1/2+x,-y
x,1/2+z,1/2-y
1/2+x,z,1/2-y
1/2+x,1/2+z,-y
y,1/2+x,1/2-z
1/2+y,x,1/2-z
1/2+y,1/2+x,-z
z,1/2+y,1/2-x
1/2+z,y,1/2-x
1/2+z,1/2+y,-x
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_symmetry_multiplicity
_atom_site_Wyckoff_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
_atom_site_attached_hydrogens
_atom_site_calc_flag
Pb1 Pb2+ 4 a 0. 0. 0. 0.85 0 d
Th1 Th4+ 4 a 0. 0. 0. 0.15 0 d
F1 F1- 8 c 0.25 0.25 0.25 0.73 0 d
F2 F1- 48 i 0.5 0.408(3) 0.408(3) 0.015 0 d
F3 F1- 32 f 0.399(3) 0.399(3) 0.399(3) 0.03 0 d
F4 F1- 32 f 0.303(5) 0.303(5) 0.303(5) 0.05 0 d
loop_
_atom_type_symbol
_atom_type_oxidation_number
Pb2+ 2.000
Th4+ 4.000
F1- -1.000
|
1008615.cif | #------------------------------------------------------------------------------
#$Date: 2016-02-14 16:26:36 +0200 (Sun, 14 Feb 2016) $
#$Revision: 176435 $
#$URL: svn://www.crystallography.net/cod/cif/1/00/86/1008615.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_1008615
loop_
_publ_author_name
'Soubeyroux, J L'
'Reau, J M'
'Matar, S'
'Hagenmueller, P'
'Lucat, C'
_publ_section_title
;
Etude par diffraction de neutrons de la solution solide Pb~1-x~ Th~x~
F~2+2x~
;
_journal_coden_ASTM SSIOD3
_journal_name_full 'Solid State Ionics'
_journal_page_first 215
_journal_page_last 229
_journal_paper_doi 10.1016/0167-2738(81)90181-8
_journal_volume 2
_journal_year 1981
_chemical_formula_structural 'Pb.8 Th.2 F2.4'
_chemical_formula_sum 'F2.4 Pb0.8 Th0.2'
_chemical_name_systematic 'Lead thorium fluoride (.8/.2/2.4)'
_space_group_IT_number 225
_symmetry_cell_setting cubic
_symmetry_Int_Tables_number 225
_symmetry_space_group_name_Hall '-F 4 2 3'
_symmetry_space_group_name_H-M 'F m -3 m'
_cell_angle_alpha 90
_cell_angle_beta 90
_cell_angle_gamma 90
_cell_formula_units_Z 4
_cell_length_a 5.9644(3)
_cell_length_b 5.9644(3)
_cell_length_c 5.9644(3)
_cell_volume 212.2
_refine_ls_R_factor_all 0.016
_cod_original_formula_sum 'F2.4 Pb.8 Th.2'
_cod_database_code 1008615
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
y,z,x
z,x,y
x,z,y
y,x,z
z,y,x
x,-y,-z
y,-z,-x
z,-x,-y
x,-z,-y
y,-x,-z
z,-y,-x
-x,y,-z
-y,z,-x
-z,x,-y
-x,z,-y
-y,x,-z
-z,y,-x
-x,-y,z
-y,-z,x
-z,-x,y
-x,-z,y
-y,-x,z
-z,-y,x
-x,-y,-z
-y,-z,-x
-z,-x,-y
-x,-z,-y
-y,-x,-z
-z,-y,-x
-x,y,z
-y,z,x
-z,x,y
-x,z,y
-y,x,z
-z,y,x
x,-y,z
y,-z,x
z,-x,y
x,-z,y
y,-x,z
z,-y,x
x,y,-z
y,z,-x
z,x,-y
x,z,-y
y,x,-z
z,y,-x
x,1/2+y,1/2+z
1/2+x,y,1/2+z
1/2+x,1/2+y,z
y,1/2+z,1/2+x
1/2+y,z,1/2+x
1/2+y,1/2+z,x
z,1/2+x,1/2+y
1/2+z,x,1/2+y
1/2+z,1/2+x,y
x,1/2+z,1/2+y
1/2+x,z,1/2+y
1/2+x,1/2+z,y
y,1/2+x,1/2+z
1/2+y,x,1/2+z
1/2+y,1/2+x,z
z,1/2+y,1/2+x
1/2+z,y,1/2+x
1/2+z,1/2+y,x
x,1/2-y,1/2-z
1/2+x,-y,1/2-z
1/2+x,1/2-y,-z
y,1/2-z,1/2-x
1/2+y,-z,1/2-x
1/2+y,1/2-z,-x
z,1/2-x,1/2-y
1/2+z,-x,1/2-y
1/2+z,1/2-x,-y
x,1/2-z,1/2-y
1/2+x,-z,1/2-y
1/2+x,1/2-z,-y
y,1/2-x,1/2-z
1/2+y,-x,1/2-z
1/2+y,1/2-x,-z
z,1/2-y,1/2-x
1/2+z,-y,1/2-x
1/2+z,1/2-y,-x
-x,1/2+y,1/2-z
1/2-x,y,1/2-z
1/2-x,1/2+y,-z
-y,1/2+z,1/2-x
1/2-y,z,1/2-x
1/2-y,1/2+z,-x
-z,1/2+x,1/2-y
1/2-z,x,1/2-y
1/2-z,1/2+x,-y
-x,1/2+z,1/2-y
1/2-x,z,1/2-y
1/2-x,1/2+z,-y
-y,1/2+x,1/2-z
1/2-y,x,1/2-z
1/2-y,1/2+x,-z
-z,1/2+y,1/2-x
1/2-z,y,1/2-x
1/2-z,1/2+y,-x
-x,1/2-y,1/2+z
1/2-x,-y,1/2+z
1/2-x,1/2-y,z
-y,1/2-z,1/2+x
1/2-y,-z,1/2+x
1/2-y,1/2-z,x
-z,1/2-x,1/2+y
1/2-z,-x,1/2+y
1/2-z,1/2-x,y
-x,1/2-z,1/2+y
1/2-x,-z,1/2+y
1/2-x,1/2-z,y
-y,1/2-x,1/2+z
1/2-y,-x,1/2+z
1/2-y,1/2-x,z
-z,1/2-y,1/2+x
1/2-z,-y,1/2+x
1/2-z,1/2-y,x
-x,1/2-y,1/2-z
1/2-x,-y,1/2-z
1/2-x,1/2-y,-z
-y,1/2-z,1/2-x
1/2-y,-z,1/2-x
1/2-y,1/2-z,-x
-z,1/2-x,1/2-y
1/2-z,-x,1/2-y
1/2-z,1/2-x,-y
-x,1/2-z,1/2-y
1/2-x,-z,1/2-y
1/2-x,1/2-z,-y
-y,1/2-x,1/2-z
1/2-y,-x,1/2-z
1/2-y,1/2-x,-z
-z,1/2-y,1/2-x
1/2-z,-y,1/2-x
1/2-z,1/2-y,-x
-x,1/2+y,1/2+z
1/2-x,y,1/2+z
1/2-x,1/2+y,z
-y,1/2+z,1/2+x
1/2-y,z,1/2+x
1/2-y,1/2+z,x
-z,1/2+x,1/2+y
1/2-z,x,1/2+y
1/2-z,1/2+x,y
-x,1/2+z,1/2+y
1/2-x,z,1/2+y
1/2-x,1/2+z,y
-y,1/2+x,1/2+z
1/2-y,x,1/2+z
1/2-y,1/2+x,z
-z,1/2+y,1/2+x
1/2-z,y,1/2+x
1/2-z,1/2+y,x
x,1/2-y,1/2+z
1/2+x,-y,1/2+z
1/2+x,1/2-y,z
y,1/2-z,1/2+x
1/2+y,-z,1/2+x
1/2+y,1/2-z,x
z,1/2-x,1/2+y
1/2+z,-x,1/2+y
1/2+z,1/2-x,y
x,1/2-z,1/2+y
1/2+x,-z,1/2+y
1/2+x,1/2-z,y
y,1/2-x,1/2+z
1/2+y,-x,1/2+z
1/2+y,1/2-x,z
z,1/2-y,1/2+x
1/2+z,-y,1/2+x
1/2+z,1/2-y,x
x,1/2+y,1/2-z
1/2+x,y,1/2-z
1/2+x,1/2+y,-z
y,1/2+z,1/2-x
1/2+y,z,1/2-x
1/2+y,1/2+z,-x
z,1/2+x,1/2-y
1/2+z,x,1/2-y
1/2+z,1/2+x,-y
x,1/2+z,1/2-y
1/2+x,z,1/2-y
1/2+x,1/2+z,-y
y,1/2+x,1/2-z
1/2+y,x,1/2-z
1/2+y,1/2+x,-z
z,1/2+y,1/2-x
1/2+z,y,1/2-x
1/2+z,1/2+y,-x
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_symmetry_multiplicity
_atom_site_Wyckoff_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
_atom_site_attached_hydrogens
_atom_site_calc_flag
Pb1 Pb2+ 4 a 0. 0. 0. 0.8 0 d
Th1 Th4+ 4 a 0. 0. 0. 0.2 0 d
F1 F1- 8 c 0.25 0.25 0.25 0.69 0 d
F2 F1- 48 i 0.5 0.407(2) 0.407(2) 0.023 0 d
F3 F1- 32 f 0.398(3) 0.398(3) 0.398(3) 0.04 0 d
F4 F1- 32 f 0.307(4) 0.307(4) 0.307(4) 0.05 0 d
loop_
_atom_type_symbol
_atom_type_oxidation_number
Pb2+ 2.000
Th4+ 4.000
F1- -1.000
|
1008616.cif | #------------------------------------------------------------------------------
#$Date: 2016-02-14 16:26:36 +0200 (Sun, 14 Feb 2016) $
#$Revision: 176435 $
#$URL: svn://www.crystallography.net/cod/cif/1/00/86/1008616.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_1008616
loop_
_publ_author_name
'Soubeyroux, J L'
'Reau, J M'
'Matar, S'
'Hagenmueller, P'
'Lucat, C'
_publ_section_title
;
Etude par diffracton de neutrons de la solution solide Pb~1-x~ Th~x~
F~2+2x~
;
_journal_coden_ASTM SSIOD3
_journal_name_full 'Solid State Ionics'
_journal_page_first 215
_journal_page_last 229
_journal_paper_doi 10.1016/0167-2738(81)90181-8
_journal_volume 2
_journal_year 1981
_chemical_formula_structural 'Pb.77 Th.23 F2.46'
_chemical_formula_sum 'F2.46 Pb0.77 Th0.23'
_chemical_name_systematic 'Lead thorium fluoride (.77/.23/2.46)'
_space_group_IT_number 225
_symmetry_cell_setting cubic
_symmetry_Int_Tables_number 225
_symmetry_space_group_name_Hall '-F 4 2 3'
_symmetry_space_group_name_H-M 'F m -3 m'
_cell_angle_alpha 90
_cell_angle_beta 90
_cell_angle_gamma 90
_cell_formula_units_Z 4
_cell_length_a 5.9687(3)
_cell_length_b 5.9687(3)
_cell_length_c 5.9687(3)
_cell_volume 212.6
_refine_ls_R_factor_all 0.022
_cod_original_formula_sum 'F2.46 Pb.77 Th.23'
_cod_database_code 1008616
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
y,z,x
z,x,y
x,z,y
y,x,z
z,y,x
x,-y,-z
y,-z,-x
z,-x,-y
x,-z,-y
y,-x,-z
z,-y,-x
-x,y,-z
-y,z,-x
-z,x,-y
-x,z,-y
-y,x,-z
-z,y,-x
-x,-y,z
-y,-z,x
-z,-x,y
-x,-z,y
-y,-x,z
-z,-y,x
-x,-y,-z
-y,-z,-x
-z,-x,-y
-x,-z,-y
-y,-x,-z
-z,-y,-x
-x,y,z
-y,z,x
-z,x,y
-x,z,y
-y,x,z
-z,y,x
x,-y,z
y,-z,x
z,-x,y
x,-z,y
y,-x,z
z,-y,x
x,y,-z
y,z,-x
z,x,-y
x,z,-y
y,x,-z
z,y,-x
x,1/2+y,1/2+z
1/2+x,y,1/2+z
1/2+x,1/2+y,z
y,1/2+z,1/2+x
1/2+y,z,1/2+x
1/2+y,1/2+z,x
z,1/2+x,1/2+y
1/2+z,x,1/2+y
1/2+z,1/2+x,y
x,1/2+z,1/2+y
1/2+x,z,1/2+y
1/2+x,1/2+z,y
y,1/2+x,1/2+z
1/2+y,x,1/2+z
1/2+y,1/2+x,z
z,1/2+y,1/2+x
1/2+z,y,1/2+x
1/2+z,1/2+y,x
x,1/2-y,1/2-z
1/2+x,-y,1/2-z
1/2+x,1/2-y,-z
y,1/2-z,1/2-x
1/2+y,-z,1/2-x
1/2+y,1/2-z,-x
z,1/2-x,1/2-y
1/2+z,-x,1/2-y
1/2+z,1/2-x,-y
x,1/2-z,1/2-y
1/2+x,-z,1/2-y
1/2+x,1/2-z,-y
y,1/2-x,1/2-z
1/2+y,-x,1/2-z
1/2+y,1/2-x,-z
z,1/2-y,1/2-x
1/2+z,-y,1/2-x
1/2+z,1/2-y,-x
-x,1/2+y,1/2-z
1/2-x,y,1/2-z
1/2-x,1/2+y,-z
-y,1/2+z,1/2-x
1/2-y,z,1/2-x
1/2-y,1/2+z,-x
-z,1/2+x,1/2-y
1/2-z,x,1/2-y
1/2-z,1/2+x,-y
-x,1/2+z,1/2-y
1/2-x,z,1/2-y
1/2-x,1/2+z,-y
-y,1/2+x,1/2-z
1/2-y,x,1/2-z
1/2-y,1/2+x,-z
-z,1/2+y,1/2-x
1/2-z,y,1/2-x
1/2-z,1/2+y,-x
-x,1/2-y,1/2+z
1/2-x,-y,1/2+z
1/2-x,1/2-y,z
-y,1/2-z,1/2+x
1/2-y,-z,1/2+x
1/2-y,1/2-z,x
-z,1/2-x,1/2+y
1/2-z,-x,1/2+y
1/2-z,1/2-x,y
-x,1/2-z,1/2+y
1/2-x,-z,1/2+y
1/2-x,1/2-z,y
-y,1/2-x,1/2+z
1/2-y,-x,1/2+z
1/2-y,1/2-x,z
-z,1/2-y,1/2+x
1/2-z,-y,1/2+x
1/2-z,1/2-y,x
-x,1/2-y,1/2-z
1/2-x,-y,1/2-z
1/2-x,1/2-y,-z
-y,1/2-z,1/2-x
1/2-y,-z,1/2-x
1/2-y,1/2-z,-x
-z,1/2-x,1/2-y
1/2-z,-x,1/2-y
1/2-z,1/2-x,-y
-x,1/2-z,1/2-y
1/2-x,-z,1/2-y
1/2-x,1/2-z,-y
-y,1/2-x,1/2-z
1/2-y,-x,1/2-z
1/2-y,1/2-x,-z
-z,1/2-y,1/2-x
1/2-z,-y,1/2-x
1/2-z,1/2-y,-x
-x,1/2+y,1/2+z
1/2-x,y,1/2+z
1/2-x,1/2+y,z
-y,1/2+z,1/2+x
1/2-y,z,1/2+x
1/2-y,1/2+z,x
-z,1/2+x,1/2+y
1/2-z,x,1/2+y
1/2-z,1/2+x,y
-x,1/2+z,1/2+y
1/2-x,z,1/2+y
1/2-x,1/2+z,y
-y,1/2+x,1/2+z
1/2-y,x,1/2+z
1/2-y,1/2+x,z
-z,1/2+y,1/2+x
1/2-z,y,1/2+x
1/2-z,1/2+y,x
x,1/2-y,1/2+z
1/2+x,-y,1/2+z
1/2+x,1/2-y,z
y,1/2-z,1/2+x
1/2+y,-z,1/2+x
1/2+y,1/2-z,x
z,1/2-x,1/2+y
1/2+z,-x,1/2+y
1/2+z,1/2-x,y
x,1/2-z,1/2+y
1/2+x,-z,1/2+y
1/2+x,1/2-z,y
y,1/2-x,1/2+z
1/2+y,-x,1/2+z
1/2+y,1/2-x,z
z,1/2-y,1/2+x
1/2+z,-y,1/2+x
1/2+z,1/2-y,x
x,1/2+y,1/2-z
1/2+x,y,1/2-z
1/2+x,1/2+y,-z
y,1/2+z,1/2-x
1/2+y,z,1/2-x
1/2+y,1/2+z,-x
z,1/2+x,1/2-y
1/2+z,x,1/2-y
1/2+z,1/2+x,-y
x,1/2+z,1/2-y
1/2+x,z,1/2-y
1/2+x,1/2+z,-y
y,1/2+x,1/2-z
1/2+y,x,1/2-z
1/2+y,1/2+x,-z
z,1/2+y,1/2-x
1/2+z,y,1/2-x
1/2+z,1/2+y,-x
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_symmetry_multiplicity
_atom_site_Wyckoff_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
_atom_site_attached_hydrogens
_atom_site_calc_flag
Pb1 Pb2+ 4 a 0. 0. 0. 0.77 0 d
Th1 Th4+ 4 a 0. 0. 0. 0.23 0 d
F1 F1- 8 c 0.25 0.25 0.25 0.73 0 d
F2 F1- 48 i 0.5 0.409(3) 0.409(3) 0.023 0 d
F3 F1- 32 f 0.397(3) 0.397(3) 0.397(3) 0.05 0 d
F4 F1- 32 f 0.304(5) 0.304(5) 0.304(5) 0.04 0 d
loop_
_atom_type_symbol
_atom_type_oxidation_number
Pb2+ 2.000
Th4+ 4.000
F1- -1.000
|
1008617.cif | #------------------------------------------------------------------------------
#$Date: 2016-02-14 16:26:36 +0200 (Sun, 14 Feb 2016) $
#$Revision: 176435 $
#$URL: svn://www.crystallography.net/cod/cif/1/00/86/1008617.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_1008617
loop_
_publ_author_name
'Fruchart, D'
'Vaillant, F'
'Roudaut, E'
'Nemoz, A'
'Tessema, X G'
_publ_section_title
;
Etude par diffraction neutronique de Ce Ru~2~ D~5~
;
_journal_coden_ASTM PSSABA
_journal_name_full
;
Physica Status Solidi, Sectio A: Applied Research
;
_journal_page_first K19
_journal_page_last K24
_journal_volume 67
_journal_year 1981
_chemical_formula_structural 'Ce Ru1.86 D5.196'
_chemical_formula_sum 'Ce D5.196 Ru1.86'
_chemical_name_systematic 'Cerium ruthenium deuteride (1/1.9/5.2)'
_space_group_IT_number 227
_symmetry_cell_setting cubic
_symmetry_space_group_name_Hall '-F 4vw 2vw 3'
_symmetry_space_group_name_H-M 'F d -3 m :2'
_cell_angle_alpha 90
_cell_angle_beta 90
_cell_angle_gamma 90
_cell_formula_units_Z 8
_cell_length_a 8.383(7)
_cell_length_b 8.383(7)
_cell_length_c 8.383(7)
_cell_volume 589.1
_refine_ls_R_factor_all 0.07
_cod_original_sg_symbol_H-M 'F d -3 m Z'
_cod_original_formula_sum 'D5.196 Ce Ru1.86'
_cod_database_code 1008617
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
x,1/4-y,1/4-z
1/4-x,y,1/4-z
1/4-x,1/4-y,z
y,z,x
1/4-y,1/4-z,x
y,1/4-z,1/4-x
1/4-y,z,1/4-x
z,x,y
1/4-z,x,1/4-y
1/4-z,1/4-x,y
z,1/4-x,1/4-y
x,z,y
x,1/4-z,1/4-y
1/4-x,1/4-z,y
1/4-x,z,1/4-y
y,x,z
1/4-y,x,1/4-z
y,1/4-x,1/4-z
1/4-y,1/4-x,z
z,y,x
1/4-z,1/4-y,x
1/4-z,y,1/4-x
z,1/4-y,1/4-x
-x,-y,-z
-x,3/4+y,3/4+z
3/4+x,-y,3/4+z
3/4+x,3/4+y,-z
-y,-z,-x
3/4+y,3/4+z,-x
-y,3/4+z,3/4+x
3/4+y,-z,3/4+x
-z,-x,-y
3/4+z,-x,3/4+y
3/4+z,3/4+x,-y
-z,3/4+x,3/4+y
-x,-z,-y
-x,3/4+z,3/4+y
3/4+x,3/4+z,-y
3/4+x,-z,3/4+y
-y,-x,-z
3/4+y,-x,3/4+z
-y,3/4+x,3/4+z
3/4+y,3/4+x,-z
-z,-y,-x
3/4+z,3/4+y,-x
3/4+z,-y,3/4+x
-z,3/4+y,3/4+x
x,1/2+y,1/2+z
1/2+x,y,1/2+z
1/2+x,1/2+y,z
x,3/4-y,3/4-z
1/2+x,1/4-y,3/4-z
1/2+x,3/4-y,1/4-z
1/4-x,1/2+y,3/4-z
3/4-x,y,3/4-z
3/4-x,1/2+y,1/4-z
1/4-x,3/4-y,1/2+z
3/4-x,1/4-y,1/2+z
3/4-x,3/4-y,z
y,1/2+z,1/2+x
1/2+y,z,1/2+x
1/2+y,1/2+z,x
1/4-y,3/4-z,1/2+x
3/4-y,1/4-z,1/2+x
3/4-y,3/4-z,x
y,3/4-z,3/4-x
1/2+y,1/4-z,3/4-x
1/2+y,3/4-z,1/4-x
1/4-y,1/2+z,3/4-x
3/4-y,z,3/4-x
3/4-y,1/2+z,1/4-x
z,1/2+x,1/2+y
1/2+z,x,1/2+y
1/2+z,1/2+x,y
1/4-z,1/2+x,3/4-y
3/4-z,x,3/4-y
3/4-z,1/2+x,1/4-y
1/4-z,3/4-x,1/2+y
3/4-z,1/4-x,1/2+y
3/4-z,3/4-x,y
z,3/4-x,3/4-y
1/2+z,1/4-x,3/4-y
1/2+z,3/4-x,1/4-y
x,1/2+z,1/2+y
1/2+x,z,1/2+y
1/2+x,1/2+z,y
x,3/4-z,3/4-y
1/2+x,1/4-z,3/4-y
1/2+x,3/4-z,1/4-y
1/4-x,3/4-z,1/2+y
3/4-x,1/4-z,1/2+y
3/4-x,3/4-z,y
1/4-x,1/2+z,3/4-y
3/4-x,z,3/4-y
3/4-x,1/2+z,1/4-y
y,1/2+x,1/2+z
1/2+y,x,1/2+z
1/2+y,1/2+x,z
1/4-y,1/2+x,3/4-z
3/4-y,x,3/4-z
3/4-y,1/2+x,1/4-z
y,3/4-x,3/4-z
1/2+y,1/4-x,3/4-z
1/2+y,3/4-x,1/4-z
1/4-y,3/4-x,1/2+z
3/4-y,1/4-x,1/2+z
3/4-y,3/4-x,z
z,1/2+y,1/2+x
1/2+z,y,1/2+x
1/2+z,1/2+y,x
1/4-z,3/4-y,1/2+x
3/4-z,1/4-y,1/2+x
3/4-z,3/4-y,x
1/4-z,1/2+y,3/4-x
3/4-z,y,3/4-x
3/4-z,1/2+y,1/4-x
z,3/4-y,3/4-x
1/2+z,1/4-y,3/4-x
1/2+z,3/4-y,1/4-x
-x,1/2-y,1/2-z
1/2-x,-y,1/2-z
1/2-x,1/2-y,-z
-x,1/4+y,1/4+z
1/2-x,3/4+y,1/4+z
1/2-x,1/4+y,3/4+z
3/4+x,1/2-y,1/4+z
1/4+x,-y,1/4+z
1/4+x,1/2-y,3/4+z
3/4+x,1/4+y,1/2-z
1/4+x,3/4+y,1/2-z
1/4+x,1/4+y,-z
-y,1/2-z,1/2-x
1/2-y,-z,1/2-x
1/2-y,1/2-z,-x
3/4+y,1/4+z,1/2-x
1/4+y,3/4+z,1/2-x
1/4+y,1/4+z,-x
-y,1/4+z,1/4+x
1/2-y,3/4+z,1/4+x
1/2-y,1/4+z,3/4+x
3/4+y,1/2-z,1/4+x
1/4+y,-z,1/4+x
1/4+y,1/2-z,3/4+x
-z,1/2-x,1/2-y
1/2-z,-x,1/2-y
1/2-z,1/2-x,-y
3/4+z,1/2-x,1/4+y
1/4+z,-x,1/4+y
1/4+z,1/2-x,3/4+y
3/4+z,1/4+x,1/2-y
1/4+z,3/4+x,1/2-y
1/4+z,1/4+x,-y
-z,1/4+x,1/4+y
1/2-z,3/4+x,1/4+y
1/2-z,1/4+x,3/4+y
-x,1/2-z,1/2-y
1/2-x,-z,1/2-y
1/2-x,1/2-z,-y
-x,1/4+z,1/4+y
1/2-x,3/4+z,1/4+y
1/2-x,1/4+z,3/4+y
3/4+x,1/4+z,1/2-y
1/4+x,3/4+z,1/2-y
1/4+x,1/4+z,-y
3/4+x,1/2-z,1/4+y
1/4+x,-z,1/4+y
1/4+x,1/2-z,3/4+y
-y,1/2-x,1/2-z
1/2-y,-x,1/2-z
1/2-y,1/2-x,-z
3/4+y,1/2-x,1/4+z
1/4+y,-x,1/4+z
1/4+y,1/2-x,3/4+z
-y,1/4+x,1/4+z
1/2-y,3/4+x,1/4+z
1/2-y,1/4+x,3/4+z
3/4+y,1/4+x,1/2-z
1/4+y,3/4+x,1/2-z
1/4+y,1/4+x,-z
-z,1/2-y,1/2-x
1/2-z,-y,1/2-x
1/2-z,1/2-y,-x
3/4+z,1/4+y,1/2-x
1/4+z,3/4+y,1/2-x
1/4+z,1/4+y,-x
3/4+z,1/2-y,1/4+x
1/4+z,-y,1/4+x
1/4+z,1/2-y,3/4+x
-z,1/4+y,1/4+x
1/2-z,3/4+y,1/4+x
1/2-z,1/4+y,3/4+x
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_symmetry_multiplicity
_atom_site_Wyckoff_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
_atom_site_attached_hydrogens
_atom_site_calc_flag
Ce1 Ce0 8 a 0.125 0.125 0.125 1. 0 d
Ru1 Ru0 16 d 0.5 0.5 0.5 0.93 0 d
D1 D0 96 g 0.338(4) 0.338(4) 0.157(6) 0.433(4) 0 d
loop_
_atom_type_symbol
_atom_type_oxidation_number
Ce0 0.000
Ru0 0.000
D0 0.000
|
1008618.cif | #------------------------------------------------------------------------------
#$Date: 2016-02-14 16:26:36 +0200 (Sun, 14 Feb 2016) $
#$Revision: 176435 $
#$URL: svn://www.crystallography.net/cod/cif/1/00/86/1008618.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_1008618
loop_
_publ_author_name
'Soubeyroux, J L'
'Reau, J M'
'Matar, S'
'Villeneuve, G'
'Hagenmueller, P'
_publ_section_title
;
Etude par diffraction neutronique des solutions solides K~1-x~ Bi~x~
F~1+2x~ et Rb~1-x~ Bi~x~ F~1+2x~
;
_journal_coden_ASTM SSIOD3
_journal_name_full 'Solid State Ionics'
_journal_page_first 103
_journal_page_last 111
_journal_paper_doi 10.1016/0167-2738(82)90102-3
_journal_volume 6
_journal_year 1982
_chemical_formula_structural 'K.5 Bi.5 F2'
_chemical_formula_sum 'Bi0.5 F2 K0.5'
_chemical_name_systematic 'Potassium bismuth fluoride (.5/.5/2)'
_space_group_IT_number 225
_symmetry_cell_setting cubic
_symmetry_Int_Tables_number 225
_symmetry_space_group_name_Hall '-F 4 2 3'
_symmetry_space_group_name_H-M 'F m -3 m'
_cell_angle_alpha 90
_cell_angle_beta 90
_cell_angle_gamma 90
_cell_formula_units_Z 4
_cell_length_a 5.9381(4)
_cell_length_b 5.9381(4)
_cell_length_c 5.9381(4)
_cell_volume 209.4
_refine_ls_R_factor_all 0.06
_cod_original_formula_sum 'Bi.5 F2 K.5'
_cod_database_code 1008618
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
y,z,x
z,x,y
x,z,y
y,x,z
z,y,x
x,-y,-z
y,-z,-x
z,-x,-y
x,-z,-y
y,-x,-z
z,-y,-x
-x,y,-z
-y,z,-x
-z,x,-y
-x,z,-y
-y,x,-z
-z,y,-x
-x,-y,z
-y,-z,x
-z,-x,y
-x,-z,y
-y,-x,z
-z,-y,x
-x,-y,-z
-y,-z,-x
-z,-x,-y
-x,-z,-y
-y,-x,-z
-z,-y,-x
-x,y,z
-y,z,x
-z,x,y
-x,z,y
-y,x,z
-z,y,x
x,-y,z
y,-z,x
z,-x,y
x,-z,y
y,-x,z
z,-y,x
x,y,-z
y,z,-x
z,x,-y
x,z,-y
y,x,-z
z,y,-x
x,1/2+y,1/2+z
1/2+x,y,1/2+z
1/2+x,1/2+y,z
y,1/2+z,1/2+x
1/2+y,z,1/2+x
1/2+y,1/2+z,x
z,1/2+x,1/2+y
1/2+z,x,1/2+y
1/2+z,1/2+x,y
x,1/2+z,1/2+y
1/2+x,z,1/2+y
1/2+x,1/2+z,y
y,1/2+x,1/2+z
1/2+y,x,1/2+z
1/2+y,1/2+x,z
z,1/2+y,1/2+x
1/2+z,y,1/2+x
1/2+z,1/2+y,x
x,1/2-y,1/2-z
1/2+x,-y,1/2-z
1/2+x,1/2-y,-z
y,1/2-z,1/2-x
1/2+y,-z,1/2-x
1/2+y,1/2-z,-x
z,1/2-x,1/2-y
1/2+z,-x,1/2-y
1/2+z,1/2-x,-y
x,1/2-z,1/2-y
1/2+x,-z,1/2-y
1/2+x,1/2-z,-y
y,1/2-x,1/2-z
1/2+y,-x,1/2-z
1/2+y,1/2-x,-z
z,1/2-y,1/2-x
1/2+z,-y,1/2-x
1/2+z,1/2-y,-x
-x,1/2+y,1/2-z
1/2-x,y,1/2-z
1/2-x,1/2+y,-z
-y,1/2+z,1/2-x
1/2-y,z,1/2-x
1/2-y,1/2+z,-x
-z,1/2+x,1/2-y
1/2-z,x,1/2-y
1/2-z,1/2+x,-y
-x,1/2+z,1/2-y
1/2-x,z,1/2-y
1/2-x,1/2+z,-y
-y,1/2+x,1/2-z
1/2-y,x,1/2-z
1/2-y,1/2+x,-z
-z,1/2+y,1/2-x
1/2-z,y,1/2-x
1/2-z,1/2+y,-x
-x,1/2-y,1/2+z
1/2-x,-y,1/2+z
1/2-x,1/2-y,z
-y,1/2-z,1/2+x
1/2-y,-z,1/2+x
1/2-y,1/2-z,x
-z,1/2-x,1/2+y
1/2-z,-x,1/2+y
1/2-z,1/2-x,y
-x,1/2-z,1/2+y
1/2-x,-z,1/2+y
1/2-x,1/2-z,y
-y,1/2-x,1/2+z
1/2-y,-x,1/2+z
1/2-y,1/2-x,z
-z,1/2-y,1/2+x
1/2-z,-y,1/2+x
1/2-z,1/2-y,x
-x,1/2-y,1/2-z
1/2-x,-y,1/2-z
1/2-x,1/2-y,-z
-y,1/2-z,1/2-x
1/2-y,-z,1/2-x
1/2-y,1/2-z,-x
-z,1/2-x,1/2-y
1/2-z,-x,1/2-y
1/2-z,1/2-x,-y
-x,1/2-z,1/2-y
1/2-x,-z,1/2-y
1/2-x,1/2-z,-y
-y,1/2-x,1/2-z
1/2-y,-x,1/2-z
1/2-y,1/2-x,-z
-z,1/2-y,1/2-x
1/2-z,-y,1/2-x
1/2-z,1/2-y,-x
-x,1/2+y,1/2+z
1/2-x,y,1/2+z
1/2-x,1/2+y,z
-y,1/2+z,1/2+x
1/2-y,z,1/2+x
1/2-y,1/2+z,x
-z,1/2+x,1/2+y
1/2-z,x,1/2+y
1/2-z,1/2+x,y
-x,1/2+z,1/2+y
1/2-x,z,1/2+y
1/2-x,1/2+z,y
-y,1/2+x,1/2+z
1/2-y,x,1/2+z
1/2-y,1/2+x,z
-z,1/2+y,1/2+x
1/2-z,y,1/2+x
1/2-z,1/2+y,x
x,1/2-y,1/2+z
1/2+x,-y,1/2+z
1/2+x,1/2-y,z
y,1/2-z,1/2+x
1/2+y,-z,1/2+x
1/2+y,1/2-z,x
z,1/2-x,1/2+y
1/2+z,-x,1/2+y
1/2+z,1/2-x,y
x,1/2-z,1/2+y
1/2+x,-z,1/2+y
1/2+x,1/2-z,y
y,1/2-x,1/2+z
1/2+y,-x,1/2+z
1/2+y,1/2-x,z
z,1/2-y,1/2+x
1/2+z,-y,1/2+x
1/2+z,1/2-y,x
x,1/2+y,1/2-z
1/2+x,y,1/2-z
1/2+x,1/2+y,-z
y,1/2+z,1/2-x
1/2+y,z,1/2-x
1/2+y,1/2+z,-x
z,1/2+x,1/2-y
1/2+z,x,1/2-y
1/2+z,1/2+x,-y
x,1/2+z,1/2-y
1/2+x,z,1/2-y
1/2+x,1/2+z,-y
y,1/2+x,1/2-z
1/2+y,x,1/2-z
1/2+y,1/2+x,-z
z,1/2+y,1/2-x
1/2+z,y,1/2-x
1/2+z,1/2+y,-x
loop_
_atom_site_aniso_label
_atom_site_aniso_B_11
_atom_site_aniso_B_12
_atom_site_aniso_B_13
_atom_site_aniso_B_22
_atom_site_aniso_B_23
_atom_site_aniso_B_33
F2 10.1(26) 0. 0. 5.1(15) 3.3(19) 5.1(15)
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_symmetry_multiplicity
_atom_site_Wyckoff_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
_atom_site_attached_hydrogens
_atom_site_calc_flag
K1 K1+ 4 a 0. 0. 0. 0.5 0 d
Bi1 Bi3+ 4 a 0. 0. 0. 0.5 0 d
F1 F1- 8 c 0.25 0.25 0.25 0.75(5) 0 d
F2 F1- 48 i 0.5 0.323(7) 0.323(7) 0.04(5) 0 d
loop_
_atom_type_symbol
_atom_type_oxidation_number
K1+ 1.000
Bi3+ 3.000
F1- -1.000
|
1008619.cif | #------------------------------------------------------------------------------
#$Date: 2016-02-14 16:26:36 +0200 (Sun, 14 Feb 2016) $
#$Revision: 176435 $
#$URL: svn://www.crystallography.net/cod/cif/1/00/86/1008619.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_1008619
loop_
_publ_author_name
'Soubeyroux, J L'
'Reau, J M'
'Matar, S'
'Villeneuve, G'
'Hagenmueller, P'
_publ_section_title
;
Etude par diffraction neutronique des solutions solides K~1-x~ Bi~x~
F~1+2x~ et Rb~1-x~ Bi~x~ F~1+2x~
;
_journal_coden_ASTM SSIOD3
_journal_name_full 'Solid State Ionics'
_journal_page_first 103
_journal_page_last 111
_journal_paper_doi 10.1016/0167-2738(82)90102-3
_journal_volume 6
_journal_year 1982
_chemical_formula_structural 'K.48 Bi.52 F2.04'
_chemical_formula_sum 'Bi0.52 F2.04 K0.48'
_chemical_name_systematic 'Potassium bismuth fluoride (.48/.52/2.04)'
_space_group_IT_number 225
_symmetry_cell_setting cubic
_symmetry_Int_Tables_number 225
_symmetry_space_group_name_Hall '-F 4 2 3'
_symmetry_space_group_name_H-M 'F m -3 m'
_cell_angle_alpha 90
_cell_angle_beta 90
_cell_angle_gamma 90
_cell_formula_units_Z 4
_cell_length_a 5.9391(5)
_cell_length_b 5.9391(5)
_cell_length_c 5.9391(5)
_cell_volume 209.5
_refine_ls_R_factor_all 0.05
_cod_original_formula_sum 'Bi.52 F2.04 K.48'
_cod_database_code 1008619
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
y,z,x
z,x,y
x,z,y
y,x,z
z,y,x
x,-y,-z
y,-z,-x
z,-x,-y
x,-z,-y
y,-x,-z
z,-y,-x
-x,y,-z
-y,z,-x
-z,x,-y
-x,z,-y
-y,x,-z
-z,y,-x
-x,-y,z
-y,-z,x
-z,-x,y
-x,-z,y
-y,-x,z
-z,-y,x
-x,-y,-z
-y,-z,-x
-z,-x,-y
-x,-z,-y
-y,-x,-z
-z,-y,-x
-x,y,z
-y,z,x
-z,x,y
-x,z,y
-y,x,z
-z,y,x
x,-y,z
y,-z,x
z,-x,y
x,-z,y
y,-x,z
z,-y,x
x,y,-z
y,z,-x
z,x,-y
x,z,-y
y,x,-z
z,y,-x
x,1/2+y,1/2+z
1/2+x,y,1/2+z
1/2+x,1/2+y,z
y,1/2+z,1/2+x
1/2+y,z,1/2+x
1/2+y,1/2+z,x
z,1/2+x,1/2+y
1/2+z,x,1/2+y
1/2+z,1/2+x,y
x,1/2+z,1/2+y
1/2+x,z,1/2+y
1/2+x,1/2+z,y
y,1/2+x,1/2+z
1/2+y,x,1/2+z
1/2+y,1/2+x,z
z,1/2+y,1/2+x
1/2+z,y,1/2+x
1/2+z,1/2+y,x
x,1/2-y,1/2-z
1/2+x,-y,1/2-z
1/2+x,1/2-y,-z
y,1/2-z,1/2-x
1/2+y,-z,1/2-x
1/2+y,1/2-z,-x
z,1/2-x,1/2-y
1/2+z,-x,1/2-y
1/2+z,1/2-x,-y
x,1/2-z,1/2-y
1/2+x,-z,1/2-y
1/2+x,1/2-z,-y
y,1/2-x,1/2-z
1/2+y,-x,1/2-z
1/2+y,1/2-x,-z
z,1/2-y,1/2-x
1/2+z,-y,1/2-x
1/2+z,1/2-y,-x
-x,1/2+y,1/2-z
1/2-x,y,1/2-z
1/2-x,1/2+y,-z
-y,1/2+z,1/2-x
1/2-y,z,1/2-x
1/2-y,1/2+z,-x
-z,1/2+x,1/2-y
1/2-z,x,1/2-y
1/2-z,1/2+x,-y
-x,1/2+z,1/2-y
1/2-x,z,1/2-y
1/2-x,1/2+z,-y
-y,1/2+x,1/2-z
1/2-y,x,1/2-z
1/2-y,1/2+x,-z
-z,1/2+y,1/2-x
1/2-z,y,1/2-x
1/2-z,1/2+y,-x
-x,1/2-y,1/2+z
1/2-x,-y,1/2+z
1/2-x,1/2-y,z
-y,1/2-z,1/2+x
1/2-y,-z,1/2+x
1/2-y,1/2-z,x
-z,1/2-x,1/2+y
1/2-z,-x,1/2+y
1/2-z,1/2-x,y
-x,1/2-z,1/2+y
1/2-x,-z,1/2+y
1/2-x,1/2-z,y
-y,1/2-x,1/2+z
1/2-y,-x,1/2+z
1/2-y,1/2-x,z
-z,1/2-y,1/2+x
1/2-z,-y,1/2+x
1/2-z,1/2-y,x
-x,1/2-y,1/2-z
1/2-x,-y,1/2-z
1/2-x,1/2-y,-z
-y,1/2-z,1/2-x
1/2-y,-z,1/2-x
1/2-y,1/2-z,-x
-z,1/2-x,1/2-y
1/2-z,-x,1/2-y
1/2-z,1/2-x,-y
-x,1/2-z,1/2-y
1/2-x,-z,1/2-y
1/2-x,1/2-z,-y
-y,1/2-x,1/2-z
1/2-y,-x,1/2-z
1/2-y,1/2-x,-z
-z,1/2-y,1/2-x
1/2-z,-y,1/2-x
1/2-z,1/2-y,-x
-x,1/2+y,1/2+z
1/2-x,y,1/2+z
1/2-x,1/2+y,z
-y,1/2+z,1/2+x
1/2-y,z,1/2+x
1/2-y,1/2+z,x
-z,1/2+x,1/2+y
1/2-z,x,1/2+y
1/2-z,1/2+x,y
-x,1/2+z,1/2+y
1/2-x,z,1/2+y
1/2-x,1/2+z,y
-y,1/2+x,1/2+z
1/2-y,x,1/2+z
1/2-y,1/2+x,z
-z,1/2+y,1/2+x
1/2-z,y,1/2+x
1/2-z,1/2+y,x
x,1/2-y,1/2+z
1/2+x,-y,1/2+z
1/2+x,1/2-y,z
y,1/2-z,1/2+x
1/2+y,-z,1/2+x
1/2+y,1/2-z,x
z,1/2-x,1/2+y
1/2+z,-x,1/2+y
1/2+z,1/2-x,y
x,1/2-z,1/2+y
1/2+x,-z,1/2+y
1/2+x,1/2-z,y
y,1/2-x,1/2+z
1/2+y,-x,1/2+z
1/2+y,1/2-x,z
z,1/2-y,1/2+x
1/2+z,-y,1/2+x
1/2+z,1/2-y,x
x,1/2+y,1/2-z
1/2+x,y,1/2-z
1/2+x,1/2+y,-z
y,1/2+z,1/2-x
1/2+y,z,1/2-x
1/2+y,1/2+z,-x
z,1/2+x,1/2-y
1/2+z,x,1/2-y
1/2+z,1/2+x,-y
x,1/2+z,1/2-y
1/2+x,z,1/2-y
1/2+x,1/2+z,-y
y,1/2+x,1/2-z
1/2+y,x,1/2-z
1/2+y,1/2+x,-z
z,1/2+y,1/2-x
1/2+z,y,1/2-x
1/2+z,1/2+y,-x
loop_
_atom_site_aniso_label
_atom_site_aniso_B_11
_atom_site_aniso_B_12
_atom_site_aniso_B_13
_atom_site_aniso_B_22
_atom_site_aniso_B_23
_atom_site_aniso_B_33
F2 8.3(19) 0. 0. 4.8(24) 5.2(19) 4.8(24)
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_symmetry_multiplicity
_atom_site_Wyckoff_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
_atom_site_attached_hydrogens
_atom_site_calc_flag
K1 K1+ 4 a 0. 0. 0. 0.48 0 d
Bi1 Bi3+ 4 a 0. 0. 0. 0.52 0 d
F1 F1- 8 c 0.25 0.25 0.25 0.73(5) 0 d
F2 F1- 48 i 0.5 0.344(6) 0.344(6) 0.05(5) 0 d
loop_
_atom_type_symbol
_atom_type_oxidation_number
K1+ 1.000
Bi3+ 3.000
F1- -1.000
|
1008620.cif | #------------------------------------------------------------------------------
#$Date: 2016-02-14 16:26:36 +0200 (Sun, 14 Feb 2016) $
#$Revision: 176435 $
#$URL: svn://www.crystallography.net/cod/cif/1/00/86/1008620.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_1008620
loop_
_publ_author_name
'Soubeyroux, J L'
'Reau, J M'
'Matar, S'
'Villeneuve, G'
'Hagenmueller, P'
_publ_section_title
;
Etude par diffraction neutronique des solutions solides K~1-x~ Bi~x~
F~1+2x~ et Rb~1-x~ Bi~x~ F~1+2x~
;
_journal_coden_ASTM SSIOD3
_journal_name_full 'Solid State Ionics'
_journal_page_first 103
_journal_page_last 111
_journal_paper_doi 10.1016/0167-2738(82)90102-3
_journal_volume 6
_journal_year 1982
_chemical_formula_structural 'K.45 Bi.55 F2.10'
_chemical_formula_sum 'Bi0.55 F2.1 K0.45'
_chemical_name_systematic 'Potassium bismuth fluoride (.45/.55/2.10)'
_space_group_IT_number 225
_symmetry_cell_setting cubic
_symmetry_Int_Tables_number 225
_symmetry_space_group_name_Hall '-F 4 2 3'
_symmetry_space_group_name_H-M 'F m -3 m'
_cell_angle_alpha 90
_cell_angle_beta 90
_cell_angle_gamma 90
_cell_formula_units_Z 4
_cell_length_a 5.9224(4)
_cell_length_b 5.9224(4)
_cell_length_c 5.9224(4)
_cell_volume 207.7
_refine_ls_R_factor_all 0.033
_cod_original_formula_sum 'Bi.55 F2.1 K.45'
_cod_database_code 1008620
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
y,z,x
z,x,y
x,z,y
y,x,z
z,y,x
x,-y,-z
y,-z,-x
z,-x,-y
x,-z,-y
y,-x,-z
z,-y,-x
-x,y,-z
-y,z,-x
-z,x,-y
-x,z,-y
-y,x,-z
-z,y,-x
-x,-y,z
-y,-z,x
-z,-x,y
-x,-z,y
-y,-x,z
-z,-y,x
-x,-y,-z
-y,-z,-x
-z,-x,-y
-x,-z,-y
-y,-x,-z
-z,-y,-x
-x,y,z
-y,z,x
-z,x,y
-x,z,y
-y,x,z
-z,y,x
x,-y,z
y,-z,x
z,-x,y
x,-z,y
y,-x,z
z,-y,x
x,y,-z
y,z,-x
z,x,-y
x,z,-y
y,x,-z
z,y,-x
x,1/2+y,1/2+z
1/2+x,y,1/2+z
1/2+x,1/2+y,z
y,1/2+z,1/2+x
1/2+y,z,1/2+x
1/2+y,1/2+z,x
z,1/2+x,1/2+y
1/2+z,x,1/2+y
1/2+z,1/2+x,y
x,1/2+z,1/2+y
1/2+x,z,1/2+y
1/2+x,1/2+z,y
y,1/2+x,1/2+z
1/2+y,x,1/2+z
1/2+y,1/2+x,z
z,1/2+y,1/2+x
1/2+z,y,1/2+x
1/2+z,1/2+y,x
x,1/2-y,1/2-z
1/2+x,-y,1/2-z
1/2+x,1/2-y,-z
y,1/2-z,1/2-x
1/2+y,-z,1/2-x
1/2+y,1/2-z,-x
z,1/2-x,1/2-y
1/2+z,-x,1/2-y
1/2+z,1/2-x,-y
x,1/2-z,1/2-y
1/2+x,-z,1/2-y
1/2+x,1/2-z,-y
y,1/2-x,1/2-z
1/2+y,-x,1/2-z
1/2+y,1/2-x,-z
z,1/2-y,1/2-x
1/2+z,-y,1/2-x
1/2+z,1/2-y,-x
-x,1/2+y,1/2-z
1/2-x,y,1/2-z
1/2-x,1/2+y,-z
-y,1/2+z,1/2-x
1/2-y,z,1/2-x
1/2-y,1/2+z,-x
-z,1/2+x,1/2-y
1/2-z,x,1/2-y
1/2-z,1/2+x,-y
-x,1/2+z,1/2-y
1/2-x,z,1/2-y
1/2-x,1/2+z,-y
-y,1/2+x,1/2-z
1/2-y,x,1/2-z
1/2-y,1/2+x,-z
-z,1/2+y,1/2-x
1/2-z,y,1/2-x
1/2-z,1/2+y,-x
-x,1/2-y,1/2+z
1/2-x,-y,1/2+z
1/2-x,1/2-y,z
-y,1/2-z,1/2+x
1/2-y,-z,1/2+x
1/2-y,1/2-z,x
-z,1/2-x,1/2+y
1/2-z,-x,1/2+y
1/2-z,1/2-x,y
-x,1/2-z,1/2+y
1/2-x,-z,1/2+y
1/2-x,1/2-z,y
-y,1/2-x,1/2+z
1/2-y,-x,1/2+z
1/2-y,1/2-x,z
-z,1/2-y,1/2+x
1/2-z,-y,1/2+x
1/2-z,1/2-y,x
-x,1/2-y,1/2-z
1/2-x,-y,1/2-z
1/2-x,1/2-y,-z
-y,1/2-z,1/2-x
1/2-y,-z,1/2-x
1/2-y,1/2-z,-x
-z,1/2-x,1/2-y
1/2-z,-x,1/2-y
1/2-z,1/2-x,-y
-x,1/2-z,1/2-y
1/2-x,-z,1/2-y
1/2-x,1/2-z,-y
-y,1/2-x,1/2-z
1/2-y,-x,1/2-z
1/2-y,1/2-x,-z
-z,1/2-y,1/2-x
1/2-z,-y,1/2-x
1/2-z,1/2-y,-x
-x,1/2+y,1/2+z
1/2-x,y,1/2+z
1/2-x,1/2+y,z
-y,1/2+z,1/2+x
1/2-y,z,1/2+x
1/2-y,1/2+z,x
-z,1/2+x,1/2+y
1/2-z,x,1/2+y
1/2-z,1/2+x,y
-x,1/2+z,1/2+y
1/2-x,z,1/2+y
1/2-x,1/2+z,y
-y,1/2+x,1/2+z
1/2-y,x,1/2+z
1/2-y,1/2+x,z
-z,1/2+y,1/2+x
1/2-z,y,1/2+x
1/2-z,1/2+y,x
x,1/2-y,1/2+z
1/2+x,-y,1/2+z
1/2+x,1/2-y,z
y,1/2-z,1/2+x
1/2+y,-z,1/2+x
1/2+y,1/2-z,x
z,1/2-x,1/2+y
1/2+z,-x,1/2+y
1/2+z,1/2-x,y
x,1/2-z,1/2+y
1/2+x,-z,1/2+y
1/2+x,1/2-z,y
y,1/2-x,1/2+z
1/2+y,-x,1/2+z
1/2+y,1/2-x,z
z,1/2-y,1/2+x
1/2+z,-y,1/2+x
1/2+z,1/2-y,x
x,1/2+y,1/2-z
1/2+x,y,1/2-z
1/2+x,1/2+y,-z
y,1/2+z,1/2-x
1/2+y,z,1/2-x
1/2+y,1/2+z,-x
z,1/2+x,1/2-y
1/2+z,x,1/2-y
1/2+z,1/2+x,-y
x,1/2+z,1/2-y
1/2+x,z,1/2-y
1/2+x,1/2+z,-y
y,1/2+x,1/2-z
1/2+y,x,1/2-z
1/2+y,1/2+x,-z
z,1/2+y,1/2-x
1/2+z,y,1/2-x
1/2+z,1/2+y,-x
loop_
_atom_site_aniso_label
_atom_site_aniso_B_11
_atom_site_aniso_B_12
_atom_site_aniso_B_13
_atom_site_aniso_B_22
_atom_site_aniso_B_23
_atom_site_aniso_B_33
F2 9.0(12) 0. 0. 9.5(10) 7.1(9) 9.5(10)
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_symmetry_multiplicity
_atom_site_Wyckoff_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
_atom_site_attached_hydrogens
_atom_site_calc_flag
K1 K1+ 4 a 0. 0. 0. 0.45 0 d
Bi1 Bi3+ 4 a 0. 0. 0. 0.55 0 d
F1 F1- 8 c 0.25 0.25 0.25 0.72(2) 0 d
F2 F1- 48 i 0.5 0.336(2) 0.336(2) 0.06(2) 0 d
loop_
_atom_type_symbol
_atom_type_oxidation_number
K1+ 1.000
Bi3+ 3.000
F1- -1.000
|
1008621.cif | #------------------------------------------------------------------------------
#$Date: 2016-02-14 16:26:36 +0200 (Sun, 14 Feb 2016) $
#$Revision: 176435 $
#$URL: svn://www.crystallography.net/cod/cif/1/00/86/1008621.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_1008621
loop_
_publ_author_name
'Soubeyroux, J L'
'Reau, J M'
'Matar, S'
'Villeneuve, G'
'Hagenmueller, P'
_publ_section_title
;
Etude par diffraction neutronique des solutions solides K~1-x~ Bi~x~
F~1+2x~ et Rb~1-x~ Bi~x~ F~1+2x~
;
_journal_coden_ASTM SSIOD3
_journal_name_full 'Solid State Ionics'
_journal_page_first 103
_journal_page_last 111
_journal_paper_doi 10.1016/0167-2738(82)90102-3
_journal_volume 6
_journal_year 1982
_chemical_formula_structural 'K.4 Bi.6 F2.2'
_chemical_formula_sum 'Bi0.6 F2.2 K0.4'
_chemical_name_systematic 'Potassium bismuth fluoride (.4/.6/2.2)'
_space_group_IT_number 225
_symmetry_cell_setting cubic
_symmetry_Int_Tables_number 225
_symmetry_space_group_name_Hall '-F 4 2 3'
_symmetry_space_group_name_H-M 'F m -3 m'
_cell_angle_alpha 90
_cell_angle_beta 90
_cell_angle_gamma 90
_cell_formula_units_Z 4
_cell_length_a 5.9142(8)
_cell_length_b 5.9142(8)
_cell_length_c 5.9142(8)
_cell_volume 206.9
_refine_ls_R_factor_all 0.036
_cod_original_formula_sum 'Bi.6 F2.2 K.4'
_cod_database_code 1008621
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
y,z,x
z,x,y
x,z,y
y,x,z
z,y,x
x,-y,-z
y,-z,-x
z,-x,-y
x,-z,-y
y,-x,-z
z,-y,-x
-x,y,-z
-y,z,-x
-z,x,-y
-x,z,-y
-y,x,-z
-z,y,-x
-x,-y,z
-y,-z,x
-z,-x,y
-x,-z,y
-y,-x,z
-z,-y,x
-x,-y,-z
-y,-z,-x
-z,-x,-y
-x,-z,-y
-y,-x,-z
-z,-y,-x
-x,y,z
-y,z,x
-z,x,y
-x,z,y
-y,x,z
-z,y,x
x,-y,z
y,-z,x
z,-x,y
x,-z,y
y,-x,z
z,-y,x
x,y,-z
y,z,-x
z,x,-y
x,z,-y
y,x,-z
z,y,-x
x,1/2+y,1/2+z
1/2+x,y,1/2+z
1/2+x,1/2+y,z
y,1/2+z,1/2+x
1/2+y,z,1/2+x
1/2+y,1/2+z,x
z,1/2+x,1/2+y
1/2+z,x,1/2+y
1/2+z,1/2+x,y
x,1/2+z,1/2+y
1/2+x,z,1/2+y
1/2+x,1/2+z,y
y,1/2+x,1/2+z
1/2+y,x,1/2+z
1/2+y,1/2+x,z
z,1/2+y,1/2+x
1/2+z,y,1/2+x
1/2+z,1/2+y,x
x,1/2-y,1/2-z
1/2+x,-y,1/2-z
1/2+x,1/2-y,-z
y,1/2-z,1/2-x
1/2+y,-z,1/2-x
1/2+y,1/2-z,-x
z,1/2-x,1/2-y
1/2+z,-x,1/2-y
1/2+z,1/2-x,-y
x,1/2-z,1/2-y
1/2+x,-z,1/2-y
1/2+x,1/2-z,-y
y,1/2-x,1/2-z
1/2+y,-x,1/2-z
1/2+y,1/2-x,-z
z,1/2-y,1/2-x
1/2+z,-y,1/2-x
1/2+z,1/2-y,-x
-x,1/2+y,1/2-z
1/2-x,y,1/2-z
1/2-x,1/2+y,-z
-y,1/2+z,1/2-x
1/2-y,z,1/2-x
1/2-y,1/2+z,-x
-z,1/2+x,1/2-y
1/2-z,x,1/2-y
1/2-z,1/2+x,-y
-x,1/2+z,1/2-y
1/2-x,z,1/2-y
1/2-x,1/2+z,-y
-y,1/2+x,1/2-z
1/2-y,x,1/2-z
1/2-y,1/2+x,-z
-z,1/2+y,1/2-x
1/2-z,y,1/2-x
1/2-z,1/2+y,-x
-x,1/2-y,1/2+z
1/2-x,-y,1/2+z
1/2-x,1/2-y,z
-y,1/2-z,1/2+x
1/2-y,-z,1/2+x
1/2-y,1/2-z,x
-z,1/2-x,1/2+y
1/2-z,-x,1/2+y
1/2-z,1/2-x,y
-x,1/2-z,1/2+y
1/2-x,-z,1/2+y
1/2-x,1/2-z,y
-y,1/2-x,1/2+z
1/2-y,-x,1/2+z
1/2-y,1/2-x,z
-z,1/2-y,1/2+x
1/2-z,-y,1/2+x
1/2-z,1/2-y,x
-x,1/2-y,1/2-z
1/2-x,-y,1/2-z
1/2-x,1/2-y,-z
-y,1/2-z,1/2-x
1/2-y,-z,1/2-x
1/2-y,1/2-z,-x
-z,1/2-x,1/2-y
1/2-z,-x,1/2-y
1/2-z,1/2-x,-y
-x,1/2-z,1/2-y
1/2-x,-z,1/2-y
1/2-x,1/2-z,-y
-y,1/2-x,1/2-z
1/2-y,-x,1/2-z
1/2-y,1/2-x,-z
-z,1/2-y,1/2-x
1/2-z,-y,1/2-x
1/2-z,1/2-y,-x
-x,1/2+y,1/2+z
1/2-x,y,1/2+z
1/2-x,1/2+y,z
-y,1/2+z,1/2+x
1/2-y,z,1/2+x
1/2-y,1/2+z,x
-z,1/2+x,1/2+y
1/2-z,x,1/2+y
1/2-z,1/2+x,y
-x,1/2+z,1/2+y
1/2-x,z,1/2+y
1/2-x,1/2+z,y
-y,1/2+x,1/2+z
1/2-y,x,1/2+z
1/2-y,1/2+x,z
-z,1/2+y,1/2+x
1/2-z,y,1/2+x
1/2-z,1/2+y,x
x,1/2-y,1/2+z
1/2+x,-y,1/2+z
1/2+x,1/2-y,z
y,1/2-z,1/2+x
1/2+y,-z,1/2+x
1/2+y,1/2-z,x
z,1/2-x,1/2+y
1/2+z,-x,1/2+y
1/2+z,1/2-x,y
x,1/2-z,1/2+y
1/2+x,-z,1/2+y
1/2+x,1/2-z,y
y,1/2-x,1/2+z
1/2+y,-x,1/2+z
1/2+y,1/2-x,z
z,1/2-y,1/2+x
1/2+z,-y,1/2+x
1/2+z,1/2-y,x
x,1/2+y,1/2-z
1/2+x,y,1/2-z
1/2+x,1/2+y,-z
y,1/2+z,1/2-x
1/2+y,z,1/2-x
1/2+y,1/2+z,-x
z,1/2+x,1/2-y
1/2+z,x,1/2-y
1/2+z,1/2+x,-y
x,1/2+z,1/2-y
1/2+x,z,1/2-y
1/2+x,1/2+z,-y
y,1/2+x,1/2-z
1/2+y,x,1/2-z
1/2+y,1/2+x,-z
z,1/2+y,1/2-x
1/2+z,y,1/2-x
1/2+z,1/2+y,-x
loop_
_atom_site_aniso_label
_atom_site_aniso_B_11
_atom_site_aniso_B_12
_atom_site_aniso_B_13
_atom_site_aniso_B_22
_atom_site_aniso_B_23
_atom_site_aniso_B_33
F2 6.3(18) 0. 0. 4.2(14) 3.9(11) 4.2(14)
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_symmetry_multiplicity
_atom_site_Wyckoff_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
_atom_site_attached_hydrogens
_atom_site_calc_flag
K1 K1+ 4 a 0. 0. 0. 0.4 0 d
Bi1 Bi3+ 4 a 0. 0. 0. 0.6 0 d
F1 F1- 8 c 0.25 0.25 0.25 0.68(6) 0 d
F2 F1- 48 i 0.5 0.346(3) 0.346(3) 0.07(6) 0 d
loop_
_atom_type_symbol
_atom_type_oxidation_number
K1+ 1.000
Bi3+ 3.000
F1- -1.000
|
1008622.cif | #------------------------------------------------------------------------------
#$Date: 2016-02-14 16:26:36 +0200 (Sun, 14 Feb 2016) $
#$Revision: 176435 $
#$URL: svn://www.crystallography.net/cod/cif/1/00/86/1008622.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_1008622
loop_
_publ_author_name
'Soubeyroux, J L'
'Reau, J M'
'Matar, S'
'Villeneuve, G'
'Hagenmueller, P'
_publ_section_title
;
Etude par diffraction neutronique des solutions solides K~1-x~ Bi~x~
F~1+2x~ et Rb~1-x~ Bi~x~ F~1+2x~
;
_journal_coden_ASTM SSIOD3
_journal_name_full 'Solid State Ionics'
_journal_page_first 103
_journal_page_last 111
_journal_paper_doi 10.1016/0167-2738(82)90102-3
_journal_volume 6
_journal_year 1982
_chemical_formula_structural 'K.35 Bi.65 F2.30'
_chemical_formula_sum 'Bi0.65 F2.3 K0.35'
_chemical_name_systematic 'Potassium bismuth fluoride (.35/.65/2.30)'
_space_group_IT_number 225
_symmetry_cell_setting cubic
_symmetry_Int_Tables_number 225
_symmetry_space_group_name_Hall '-F 4 2 3'
_symmetry_space_group_name_H-M 'F m -3 m'
_cell_angle_alpha 90
_cell_angle_beta 90
_cell_angle_gamma 90
_cell_formula_units_Z 4
_cell_length_a 5.8885(3)
_cell_length_b 5.8885(3)
_cell_length_c 5.8885(3)
_cell_volume 204.2
_refine_ls_R_factor_all 0.026
_cod_original_formula_sum 'Bi.65 F2.3 K.35'
_cod_database_code 1008622
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
y,z,x
z,x,y
x,z,y
y,x,z
z,y,x
x,-y,-z
y,-z,-x
z,-x,-y
x,-z,-y
y,-x,-z
z,-y,-x
-x,y,-z
-y,z,-x
-z,x,-y
-x,z,-y
-y,x,-z
-z,y,-x
-x,-y,z
-y,-z,x
-z,-x,y
-x,-z,y
-y,-x,z
-z,-y,x
-x,-y,-z
-y,-z,-x
-z,-x,-y
-x,-z,-y
-y,-x,-z
-z,-y,-x
-x,y,z
-y,z,x
-z,x,y
-x,z,y
-y,x,z
-z,y,x
x,-y,z
y,-z,x
z,-x,y
x,-z,y
y,-x,z
z,-y,x
x,y,-z
y,z,-x
z,x,-y
x,z,-y
y,x,-z
z,y,-x
x,1/2+y,1/2+z
1/2+x,y,1/2+z
1/2+x,1/2+y,z
y,1/2+z,1/2+x
1/2+y,z,1/2+x
1/2+y,1/2+z,x
z,1/2+x,1/2+y
1/2+z,x,1/2+y
1/2+z,1/2+x,y
x,1/2+z,1/2+y
1/2+x,z,1/2+y
1/2+x,1/2+z,y
y,1/2+x,1/2+z
1/2+y,x,1/2+z
1/2+y,1/2+x,z
z,1/2+y,1/2+x
1/2+z,y,1/2+x
1/2+z,1/2+y,x
x,1/2-y,1/2-z
1/2+x,-y,1/2-z
1/2+x,1/2-y,-z
y,1/2-z,1/2-x
1/2+y,-z,1/2-x
1/2+y,1/2-z,-x
z,1/2-x,1/2-y
1/2+z,-x,1/2-y
1/2+z,1/2-x,-y
x,1/2-z,1/2-y
1/2+x,-z,1/2-y
1/2+x,1/2-z,-y
y,1/2-x,1/2-z
1/2+y,-x,1/2-z
1/2+y,1/2-x,-z
z,1/2-y,1/2-x
1/2+z,-y,1/2-x
1/2+z,1/2-y,-x
-x,1/2+y,1/2-z
1/2-x,y,1/2-z
1/2-x,1/2+y,-z
-y,1/2+z,1/2-x
1/2-y,z,1/2-x
1/2-y,1/2+z,-x
-z,1/2+x,1/2-y
1/2-z,x,1/2-y
1/2-z,1/2+x,-y
-x,1/2+z,1/2-y
1/2-x,z,1/2-y
1/2-x,1/2+z,-y
-y,1/2+x,1/2-z
1/2-y,x,1/2-z
1/2-y,1/2+x,-z
-z,1/2+y,1/2-x
1/2-z,y,1/2-x
1/2-z,1/2+y,-x
-x,1/2-y,1/2+z
1/2-x,-y,1/2+z
1/2-x,1/2-y,z
-y,1/2-z,1/2+x
1/2-y,-z,1/2+x
1/2-y,1/2-z,x
-z,1/2-x,1/2+y
1/2-z,-x,1/2+y
1/2-z,1/2-x,y
-x,1/2-z,1/2+y
1/2-x,-z,1/2+y
1/2-x,1/2-z,y
-y,1/2-x,1/2+z
1/2-y,-x,1/2+z
1/2-y,1/2-x,z
-z,1/2-y,1/2+x
1/2-z,-y,1/2+x
1/2-z,1/2-y,x
-x,1/2-y,1/2-z
1/2-x,-y,1/2-z
1/2-x,1/2-y,-z
-y,1/2-z,1/2-x
1/2-y,-z,1/2-x
1/2-y,1/2-z,-x
-z,1/2-x,1/2-y
1/2-z,-x,1/2-y
1/2-z,1/2-x,-y
-x,1/2-z,1/2-y
1/2-x,-z,1/2-y
1/2-x,1/2-z,-y
-y,1/2-x,1/2-z
1/2-y,-x,1/2-z
1/2-y,1/2-x,-z
-z,1/2-y,1/2-x
1/2-z,-y,1/2-x
1/2-z,1/2-y,-x
-x,1/2+y,1/2+z
1/2-x,y,1/2+z
1/2-x,1/2+y,z
-y,1/2+z,1/2+x
1/2-y,z,1/2+x
1/2-y,1/2+z,x
-z,1/2+x,1/2+y
1/2-z,x,1/2+y
1/2-z,1/2+x,y
-x,1/2+z,1/2+y
1/2-x,z,1/2+y
1/2-x,1/2+z,y
-y,1/2+x,1/2+z
1/2-y,x,1/2+z
1/2-y,1/2+x,z
-z,1/2+y,1/2+x
1/2-z,y,1/2+x
1/2-z,1/2+y,x
x,1/2-y,1/2+z
1/2+x,-y,1/2+z
1/2+x,1/2-y,z
y,1/2-z,1/2+x
1/2+y,-z,1/2+x
1/2+y,1/2-z,x
z,1/2-x,1/2+y
1/2+z,-x,1/2+y
1/2+z,1/2-x,y
x,1/2-z,1/2+y
1/2+x,-z,1/2+y
1/2+x,1/2-z,y
y,1/2-x,1/2+z
1/2+y,-x,1/2+z
1/2+y,1/2-x,z
z,1/2-y,1/2+x
1/2+z,-y,1/2+x
1/2+z,1/2-y,x
x,1/2+y,1/2-z
1/2+x,y,1/2-z
1/2+x,1/2+y,-z
y,1/2+z,1/2-x
1/2+y,z,1/2-x
1/2+y,1/2+z,-x
z,1/2+x,1/2-y
1/2+z,x,1/2-y
1/2+z,1/2+x,-y
x,1/2+z,1/2-y
1/2+x,z,1/2-y
1/2+x,1/2+z,-y
y,1/2+x,1/2-z
1/2+y,x,1/2-z
1/2+y,1/2+x,-z
z,1/2+y,1/2-x
1/2+z,y,1/2-x
1/2+z,1/2+y,-x
loop_
_atom_site_aniso_label
_atom_site_aniso_B_11
_atom_site_aniso_B_12
_atom_site_aniso_B_13
_atom_site_aniso_B_22
_atom_site_aniso_B_23
_atom_site_aniso_B_33
F2 4.2(6) 0. 0. 2.0(6) 2.0(6) 2.0(6)
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_symmetry_multiplicity
_atom_site_Wyckoff_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
_atom_site_attached_hydrogens
_atom_site_calc_flag
K1 K1+ 4 a 0. 0. 0. 0.35 0 d
Bi1 Bi3+ 4 a 0. 0. 0. 0.65 0 d
F1 F1- 8 c 0.25 0.25 0.25 0.70(3) 0 d
F2 F1- 48 i 0.5 0.357(1) 0.357(1) 0.08(3) 0 d
loop_
_atom_type_symbol
_atom_type_oxidation_number
K1+ 1.000
Bi3+ 3.000
F1- -1.000
|
1008623.cif | #------------------------------------------------------------------------------
#$Date: 2016-02-14 16:26:36 +0200 (Sun, 14 Feb 2016) $
#$Revision: 176435 $
#$URL: svn://www.crystallography.net/cod/cif/1/00/86/1008623.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_1008623
loop_
_publ_author_name
'Soubeyroux, J L'
'Reau, J M'
'Matar, S'
'Villeneuve, G'
'Hagenmueller, P'
_publ_section_title
;
Etude par diffraction neutronique des solutions solides K~1-x~ Bi~x~
F~1+2x~ et Rb~1-x~ Bi~x~ F~1+2x~
;
_journal_coden_ASTM SSIOD3
_journal_name_full 'Solid State Ionics'
_journal_page_first 103
_journal_page_last 111
_journal_paper_doi 10.1016/0167-2738(82)90102-3
_journal_volume 6
_journal_year 1982
_chemical_formula_structural 'K.3 Bi.7 F2.4'
_chemical_formula_sum 'Bi0.7 F2.4 K0.3'
_chemical_name_systematic 'Potassium bismuth fluoride (.3/.7/2.4)'
_space_group_IT_number 225
_symmetry_cell_setting cubic
_symmetry_Int_Tables_number 225
_symmetry_space_group_name_Hall '-F 4 2 3'
_symmetry_space_group_name_H-M 'F m -3 m'
_cell_angle_alpha 90
_cell_angle_beta 90
_cell_angle_gamma 90
_cell_formula_units_Z 4
_cell_length_a 5.8895(3)
_cell_length_b 5.8895(3)
_cell_length_c 5.8895(3)
_cell_volume 204.3
_refine_ls_R_factor_all 0.03
_cod_original_formula_sum 'Bi.7 F2.4 K.3'
_cod_database_code 1008623
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
y,z,x
z,x,y
x,z,y
y,x,z
z,y,x
x,-y,-z
y,-z,-x
z,-x,-y
x,-z,-y
y,-x,-z
z,-y,-x
-x,y,-z
-y,z,-x
-z,x,-y
-x,z,-y
-y,x,-z
-z,y,-x
-x,-y,z
-y,-z,x
-z,-x,y
-x,-z,y
-y,-x,z
-z,-y,x
-x,-y,-z
-y,-z,-x
-z,-x,-y
-x,-z,-y
-y,-x,-z
-z,-y,-x
-x,y,z
-y,z,x
-z,x,y
-x,z,y
-y,x,z
-z,y,x
x,-y,z
y,-z,x
z,-x,y
x,-z,y
y,-x,z
z,-y,x
x,y,-z
y,z,-x
z,x,-y
x,z,-y
y,x,-z
z,y,-x
x,1/2+y,1/2+z
1/2+x,y,1/2+z
1/2+x,1/2+y,z
y,1/2+z,1/2+x
1/2+y,z,1/2+x
1/2+y,1/2+z,x
z,1/2+x,1/2+y
1/2+z,x,1/2+y
1/2+z,1/2+x,y
x,1/2+z,1/2+y
1/2+x,z,1/2+y
1/2+x,1/2+z,y
y,1/2+x,1/2+z
1/2+y,x,1/2+z
1/2+y,1/2+x,z
z,1/2+y,1/2+x
1/2+z,y,1/2+x
1/2+z,1/2+y,x
x,1/2-y,1/2-z
1/2+x,-y,1/2-z
1/2+x,1/2-y,-z
y,1/2-z,1/2-x
1/2+y,-z,1/2-x
1/2+y,1/2-z,-x
z,1/2-x,1/2-y
1/2+z,-x,1/2-y
1/2+z,1/2-x,-y
x,1/2-z,1/2-y
1/2+x,-z,1/2-y
1/2+x,1/2-z,-y
y,1/2-x,1/2-z
1/2+y,-x,1/2-z
1/2+y,1/2-x,-z
z,1/2-y,1/2-x
1/2+z,-y,1/2-x
1/2+z,1/2-y,-x
-x,1/2+y,1/2-z
1/2-x,y,1/2-z
1/2-x,1/2+y,-z
-y,1/2+z,1/2-x
1/2-y,z,1/2-x
1/2-y,1/2+z,-x
-z,1/2+x,1/2-y
1/2-z,x,1/2-y
1/2-z,1/2+x,-y
-x,1/2+z,1/2-y
1/2-x,z,1/2-y
1/2-x,1/2+z,-y
-y,1/2+x,1/2-z
1/2-y,x,1/2-z
1/2-y,1/2+x,-z
-z,1/2+y,1/2-x
1/2-z,y,1/2-x
1/2-z,1/2+y,-x
-x,1/2-y,1/2+z
1/2-x,-y,1/2+z
1/2-x,1/2-y,z
-y,1/2-z,1/2+x
1/2-y,-z,1/2+x
1/2-y,1/2-z,x
-z,1/2-x,1/2+y
1/2-z,-x,1/2+y
1/2-z,1/2-x,y
-x,1/2-z,1/2+y
1/2-x,-z,1/2+y
1/2-x,1/2-z,y
-y,1/2-x,1/2+z
1/2-y,-x,1/2+z
1/2-y,1/2-x,z
-z,1/2-y,1/2+x
1/2-z,-y,1/2+x
1/2-z,1/2-y,x
-x,1/2-y,1/2-z
1/2-x,-y,1/2-z
1/2-x,1/2-y,-z
-y,1/2-z,1/2-x
1/2-y,-z,1/2-x
1/2-y,1/2-z,-x
-z,1/2-x,1/2-y
1/2-z,-x,1/2-y
1/2-z,1/2-x,-y
-x,1/2-z,1/2-y
1/2-x,-z,1/2-y
1/2-x,1/2-z,-y
-y,1/2-x,1/2-z
1/2-y,-x,1/2-z
1/2-y,1/2-x,-z
-z,1/2-y,1/2-x
1/2-z,-y,1/2-x
1/2-z,1/2-y,-x
-x,1/2+y,1/2+z
1/2-x,y,1/2+z
1/2-x,1/2+y,z
-y,1/2+z,1/2+x
1/2-y,z,1/2+x
1/2-y,1/2+z,x
-z,1/2+x,1/2+y
1/2-z,x,1/2+y
1/2-z,1/2+x,y
-x,1/2+z,1/2+y
1/2-x,z,1/2+y
1/2-x,1/2+z,y
-y,1/2+x,1/2+z
1/2-y,x,1/2+z
1/2-y,1/2+x,z
-z,1/2+y,1/2+x
1/2-z,y,1/2+x
1/2-z,1/2+y,x
x,1/2-y,1/2+z
1/2+x,-y,1/2+z
1/2+x,1/2-y,z
y,1/2-z,1/2+x
1/2+y,-z,1/2+x
1/2+y,1/2-z,x
z,1/2-x,1/2+y
1/2+z,-x,1/2+y
1/2+z,1/2-x,y
x,1/2-z,1/2+y
1/2+x,-z,1/2+y
1/2+x,1/2-z,y
y,1/2-x,1/2+z
1/2+y,-x,1/2+z
1/2+y,1/2-x,z
z,1/2-y,1/2+x
1/2+z,-y,1/2+x
1/2+z,1/2-y,x
x,1/2+y,1/2-z
1/2+x,y,1/2-z
1/2+x,1/2+y,-z
y,1/2+z,1/2-x
1/2+y,z,1/2-x
1/2+y,1/2+z,-x
z,1/2+x,1/2-y
1/2+z,x,1/2-y
1/2+z,1/2+x,-y
x,1/2+z,1/2-y
1/2+x,z,1/2-y
1/2+x,1/2+z,-y
y,1/2+x,1/2-z
1/2+y,x,1/2-z
1/2+y,1/2+x,-z
z,1/2+y,1/2-x
1/2+z,y,1/2-x
1/2+z,1/2+y,-x
loop_
_atom_site_aniso_label
_atom_site_aniso_B_11
_atom_site_aniso_B_12
_atom_site_aniso_B_13
_atom_site_aniso_B_22
_atom_site_aniso_B_23
_atom_site_aniso_B_33
F2 4.1(5) 0. 0. 2.7(5) 2.5(5) 2.7(5)
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_symmetry_multiplicity
_atom_site_Wyckoff_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
_atom_site_attached_hydrogens
_atom_site_calc_flag
K1 K1+ 4 a 0. 0. 0. 0.3 0 d
Bi1 Bi3+ 4 a 0. 0. 0. 0.7 0 d
F1 F1- 8 c 0.25 0.25 0.25 0.73(3) 0 d
F2 F1- 48 i 0.5 0.360(1) 0.360(1) 0.08(3) 0 d
loop_
_atom_type_symbol
_atom_type_oxidation_number
K1+ 1.000
Bi3+ 3.000
F1- -1.000
|
1008624.cif | #------------------------------------------------------------------------------
#$Date: 2016-02-14 16:26:36 +0200 (Sun, 14 Feb 2016) $
#$Revision: 176435 $
#$URL: svn://www.crystallography.net/cod/cif/1/00/86/1008624.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_1008624
loop_
_publ_author_name
'Soubeyroux, J L'
'Reau, J M'
'Matar, S'
'Villeneuve, G'
'Hagenmueller, P'
_publ_section_title
;
Etude par diffraction neutronique des solutions solides K~1-x~ Bi~x~
F~1+2x~ et Rb~1-x~ Bi~x~ F~1+2x~
;
_journal_coden_ASTM SSIOD3
_journal_name_full 'Solid State Ionics'
_journal_page_first 103
_journal_page_last 111
_journal_paper_doi 10.1016/0167-2738(82)90102-3
_journal_volume 6
_journal_year 1982
_chemical_formula_structural 'Rb.5 Bi.5 F2'
_chemical_formula_sum 'Bi0.5 F2 Rb0.5'
_chemical_name_systematic 'Rubidium bismuth fluoride (.5/.5/2)'
_space_group_IT_number 225
_symmetry_cell_setting cubic
_symmetry_Int_Tables_number 225
_symmetry_space_group_name_Hall '-F 4 2 3'
_symmetry_space_group_name_H-M 'F m -3 m'
_cell_angle_alpha 90
_cell_angle_beta 90
_cell_angle_gamma 90
_cell_formula_units_Z 4
_cell_length_a 6.0548(4)
_cell_length_b 6.0548(4)
_cell_length_c 6.0548(4)
_cell_volume 222.0
_refine_ls_R_factor_all 0.085
_cod_original_formula_sum 'Bi.5 F2 Rb.5'
_cod_database_code 1008624
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
y,z,x
z,x,y
x,z,y
y,x,z
z,y,x
x,-y,-z
y,-z,-x
z,-x,-y
x,-z,-y
y,-x,-z
z,-y,-x
-x,y,-z
-y,z,-x
-z,x,-y
-x,z,-y
-y,x,-z
-z,y,-x
-x,-y,z
-y,-z,x
-z,-x,y
-x,-z,y
-y,-x,z
-z,-y,x
-x,-y,-z
-y,-z,-x
-z,-x,-y
-x,-z,-y
-y,-x,-z
-z,-y,-x
-x,y,z
-y,z,x
-z,x,y
-x,z,y
-y,x,z
-z,y,x
x,-y,z
y,-z,x
z,-x,y
x,-z,y
y,-x,z
z,-y,x
x,y,-z
y,z,-x
z,x,-y
x,z,-y
y,x,-z
z,y,-x
x,1/2+y,1/2+z
1/2+x,y,1/2+z
1/2+x,1/2+y,z
y,1/2+z,1/2+x
1/2+y,z,1/2+x
1/2+y,1/2+z,x
z,1/2+x,1/2+y
1/2+z,x,1/2+y
1/2+z,1/2+x,y
x,1/2+z,1/2+y
1/2+x,z,1/2+y
1/2+x,1/2+z,y
y,1/2+x,1/2+z
1/2+y,x,1/2+z
1/2+y,1/2+x,z
z,1/2+y,1/2+x
1/2+z,y,1/2+x
1/2+z,1/2+y,x
x,1/2-y,1/2-z
1/2+x,-y,1/2-z
1/2+x,1/2-y,-z
y,1/2-z,1/2-x
1/2+y,-z,1/2-x
1/2+y,1/2-z,-x
z,1/2-x,1/2-y
1/2+z,-x,1/2-y
1/2+z,1/2-x,-y
x,1/2-z,1/2-y
1/2+x,-z,1/2-y
1/2+x,1/2-z,-y
y,1/2-x,1/2-z
1/2+y,-x,1/2-z
1/2+y,1/2-x,-z
z,1/2-y,1/2-x
1/2+z,-y,1/2-x
1/2+z,1/2-y,-x
-x,1/2+y,1/2-z
1/2-x,y,1/2-z
1/2-x,1/2+y,-z
-y,1/2+z,1/2-x
1/2-y,z,1/2-x
1/2-y,1/2+z,-x
-z,1/2+x,1/2-y
1/2-z,x,1/2-y
1/2-z,1/2+x,-y
-x,1/2+z,1/2-y
1/2-x,z,1/2-y
1/2-x,1/2+z,-y
-y,1/2+x,1/2-z
1/2-y,x,1/2-z
1/2-y,1/2+x,-z
-z,1/2+y,1/2-x
1/2-z,y,1/2-x
1/2-z,1/2+y,-x
-x,1/2-y,1/2+z
1/2-x,-y,1/2+z
1/2-x,1/2-y,z
-y,1/2-z,1/2+x
1/2-y,-z,1/2+x
1/2-y,1/2-z,x
-z,1/2-x,1/2+y
1/2-z,-x,1/2+y
1/2-z,1/2-x,y
-x,1/2-z,1/2+y
1/2-x,-z,1/2+y
1/2-x,1/2-z,y
-y,1/2-x,1/2+z
1/2-y,-x,1/2+z
1/2-y,1/2-x,z
-z,1/2-y,1/2+x
1/2-z,-y,1/2+x
1/2-z,1/2-y,x
-x,1/2-y,1/2-z
1/2-x,-y,1/2-z
1/2-x,1/2-y,-z
-y,1/2-z,1/2-x
1/2-y,-z,1/2-x
1/2-y,1/2-z,-x
-z,1/2-x,1/2-y
1/2-z,-x,1/2-y
1/2-z,1/2-x,-y
-x,1/2-z,1/2-y
1/2-x,-z,1/2-y
1/2-x,1/2-z,-y
-y,1/2-x,1/2-z
1/2-y,-x,1/2-z
1/2-y,1/2-x,-z
-z,1/2-y,1/2-x
1/2-z,-y,1/2-x
1/2-z,1/2-y,-x
-x,1/2+y,1/2+z
1/2-x,y,1/2+z
1/2-x,1/2+y,z
-y,1/2+z,1/2+x
1/2-y,z,1/2+x
1/2-y,1/2+z,x
-z,1/2+x,1/2+y
1/2-z,x,1/2+y
1/2-z,1/2+x,y
-x,1/2+z,1/2+y
1/2-x,z,1/2+y
1/2-x,1/2+z,y
-y,1/2+x,1/2+z
1/2-y,x,1/2+z
1/2-y,1/2+x,z
-z,1/2+y,1/2+x
1/2-z,y,1/2+x
1/2-z,1/2+y,x
x,1/2-y,1/2+z
1/2+x,-y,1/2+z
1/2+x,1/2-y,z
y,1/2-z,1/2+x
1/2+y,-z,1/2+x
1/2+y,1/2-z,x
z,1/2-x,1/2+y
1/2+z,-x,1/2+y
1/2+z,1/2-x,y
x,1/2-z,1/2+y
1/2+x,-z,1/2+y
1/2+x,1/2-z,y
y,1/2-x,1/2+z
1/2+y,-x,1/2+z
1/2+y,1/2-x,z
z,1/2-y,1/2+x
1/2+z,-y,1/2+x
1/2+z,1/2-y,x
x,1/2+y,1/2-z
1/2+x,y,1/2-z
1/2+x,1/2+y,-z
y,1/2+z,1/2-x
1/2+y,z,1/2-x
1/2+y,1/2+z,-x
z,1/2+x,1/2-y
1/2+z,x,1/2-y
1/2+z,1/2+x,-y
x,1/2+z,1/2-y
1/2+x,z,1/2-y
1/2+x,1/2+z,-y
y,1/2+x,1/2-z
1/2+y,x,1/2-z
1/2+y,1/2+x,-z
z,1/2+y,1/2-x
1/2+z,y,1/2-x
1/2+z,1/2+y,-x
loop_
_atom_site_aniso_label
_atom_site_aniso_B_11
_atom_site_aniso_B_12
_atom_site_aniso_B_13
_atom_site_aniso_B_22
_atom_site_aniso_B_23
_atom_site_aniso_B_33
F2 3.1(16) 0. 0. 10.8(19) 7.9(18) 10.8(19)
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_symmetry_multiplicity
_atom_site_Wyckoff_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
_atom_site_attached_hydrogens
_atom_site_calc_flag
Rb1 Rb1+ 4 a 0. 0. 0. 0.5 0 d
Bi1 Bi3+ 4 a 0. 0. 0. 0.5 0 d
F1 F1- 8 c 0.25 0.25 0.25 0.75(3) 0 d
F2 F1- 48 i 0.5 0.365(5) 0.365(5) 0.04(3) 0 d
loop_
_atom_type_symbol
_atom_type_oxidation_number
Rb1+ 1.000
Bi3+ 3.000
F1- -1.000
|
1008625.cif | #------------------------------------------------------------------------------
#$Date: 2016-02-14 16:26:36 +0200 (Sun, 14 Feb 2016) $
#$Revision: 176435 $
#$URL: svn://www.crystallography.net/cod/cif/1/00/86/1008625.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_1008625
loop_
_publ_author_name
'Soubeyroux, J L'
'Reau, J M'
'Matar, S'
'Villeneuve, G'
'Hagenmueller, P'
_publ_section_title
;
Etude par diffraction neutronique des solutions solides K~1-x~ Bi~x~
F~1+2x~ et Rb~1-x~ Bi~x~ F~1+2x~
;
_journal_coden_ASTM SSIOD3
_journal_name_full 'Solid State Ionics'
_journal_page_first 103
_journal_page_last 111
_journal_paper_doi 10.1016/0167-2738(82)90102-3
_journal_volume 6
_journal_year 1982
_chemical_formula_structural 'Rb.48 Bi.52 F2.04'
_chemical_formula_sum 'Bi0.52 F2.04 Rb0.48'
_chemical_name_systematic 'Rubidium bismuth fluoride (.48/.52/2.04)'
_space_group_IT_number 225
_symmetry_cell_setting cubic
_symmetry_Int_Tables_number 225
_symmetry_space_group_name_Hall '-F 4 2 3'
_symmetry_space_group_name_H-M 'F m -3 m'
_cell_angle_alpha 90
_cell_angle_beta 90
_cell_angle_gamma 90
_cell_formula_units_Z 4
_cell_length_a 6.0567(12)
_cell_length_b 6.0567(12)
_cell_length_c 6.0567(12)
_cell_volume 222.2
_refine_ls_R_factor_all 0.077
_cod_original_formula_sum 'Bi.52 F2.04 Rb.48'
_cod_database_code 1008625
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
y,z,x
z,x,y
x,z,y
y,x,z
z,y,x
x,-y,-z
y,-z,-x
z,-x,-y
x,-z,-y
y,-x,-z
z,-y,-x
-x,y,-z
-y,z,-x
-z,x,-y
-x,z,-y
-y,x,-z
-z,y,-x
-x,-y,z
-y,-z,x
-z,-x,y
-x,-z,y
-y,-x,z
-z,-y,x
-x,-y,-z
-y,-z,-x
-z,-x,-y
-x,-z,-y
-y,-x,-z
-z,-y,-x
-x,y,z
-y,z,x
-z,x,y
-x,z,y
-y,x,z
-z,y,x
x,-y,z
y,-z,x
z,-x,y
x,-z,y
y,-x,z
z,-y,x
x,y,-z
y,z,-x
z,x,-y
x,z,-y
y,x,-z
z,y,-x
x,1/2+y,1/2+z
1/2+x,y,1/2+z
1/2+x,1/2+y,z
y,1/2+z,1/2+x
1/2+y,z,1/2+x
1/2+y,1/2+z,x
z,1/2+x,1/2+y
1/2+z,x,1/2+y
1/2+z,1/2+x,y
x,1/2+z,1/2+y
1/2+x,z,1/2+y
1/2+x,1/2+z,y
y,1/2+x,1/2+z
1/2+y,x,1/2+z
1/2+y,1/2+x,z
z,1/2+y,1/2+x
1/2+z,y,1/2+x
1/2+z,1/2+y,x
x,1/2-y,1/2-z
1/2+x,-y,1/2-z
1/2+x,1/2-y,-z
y,1/2-z,1/2-x
1/2+y,-z,1/2-x
1/2+y,1/2-z,-x
z,1/2-x,1/2-y
1/2+z,-x,1/2-y
1/2+z,1/2-x,-y
x,1/2-z,1/2-y
1/2+x,-z,1/2-y
1/2+x,1/2-z,-y
y,1/2-x,1/2-z
1/2+y,-x,1/2-z
1/2+y,1/2-x,-z
z,1/2-y,1/2-x
1/2+z,-y,1/2-x
1/2+z,1/2-y,-x
-x,1/2+y,1/2-z
1/2-x,y,1/2-z
1/2-x,1/2+y,-z
-y,1/2+z,1/2-x
1/2-y,z,1/2-x
1/2-y,1/2+z,-x
-z,1/2+x,1/2-y
1/2-z,x,1/2-y
1/2-z,1/2+x,-y
-x,1/2+z,1/2-y
1/2-x,z,1/2-y
1/2-x,1/2+z,-y
-y,1/2+x,1/2-z
1/2-y,x,1/2-z
1/2-y,1/2+x,-z
-z,1/2+y,1/2-x
1/2-z,y,1/2-x
1/2-z,1/2+y,-x
-x,1/2-y,1/2+z
1/2-x,-y,1/2+z
1/2-x,1/2-y,z
-y,1/2-z,1/2+x
1/2-y,-z,1/2+x
1/2-y,1/2-z,x
-z,1/2-x,1/2+y
1/2-z,-x,1/2+y
1/2-z,1/2-x,y
-x,1/2-z,1/2+y
1/2-x,-z,1/2+y
1/2-x,1/2-z,y
-y,1/2-x,1/2+z
1/2-y,-x,1/2+z
1/2-y,1/2-x,z
-z,1/2-y,1/2+x
1/2-z,-y,1/2+x
1/2-z,1/2-y,x
-x,1/2-y,1/2-z
1/2-x,-y,1/2-z
1/2-x,1/2-y,-z
-y,1/2-z,1/2-x
1/2-y,-z,1/2-x
1/2-y,1/2-z,-x
-z,1/2-x,1/2-y
1/2-z,-x,1/2-y
1/2-z,1/2-x,-y
-x,1/2-z,1/2-y
1/2-x,-z,1/2-y
1/2-x,1/2-z,-y
-y,1/2-x,1/2-z
1/2-y,-x,1/2-z
1/2-y,1/2-x,-z
-z,1/2-y,1/2-x
1/2-z,-y,1/2-x
1/2-z,1/2-y,-x
-x,1/2+y,1/2+z
1/2-x,y,1/2+z
1/2-x,1/2+y,z
-y,1/2+z,1/2+x
1/2-y,z,1/2+x
1/2-y,1/2+z,x
-z,1/2+x,1/2+y
1/2-z,x,1/2+y
1/2-z,1/2+x,y
-x,1/2+z,1/2+y
1/2-x,z,1/2+y
1/2-x,1/2+z,y
-y,1/2+x,1/2+z
1/2-y,x,1/2+z
1/2-y,1/2+x,z
-z,1/2+y,1/2+x
1/2-z,y,1/2+x
1/2-z,1/2+y,x
x,1/2-y,1/2+z
1/2+x,-y,1/2+z
1/2+x,1/2-y,z
y,1/2-z,1/2+x
1/2+y,-z,1/2+x
1/2+y,1/2-z,x
z,1/2-x,1/2+y
1/2+z,-x,1/2+y
1/2+z,1/2-x,y
x,1/2-z,1/2+y
1/2+x,-z,1/2+y
1/2+x,1/2-z,y
y,1/2-x,1/2+z
1/2+y,-x,1/2+z
1/2+y,1/2-x,z
z,1/2-y,1/2+x
1/2+z,-y,1/2+x
1/2+z,1/2-y,x
x,1/2+y,1/2-z
1/2+x,y,1/2-z
1/2+x,1/2+y,-z
y,1/2+z,1/2-x
1/2+y,z,1/2-x
1/2+y,1/2+z,-x
z,1/2+x,1/2-y
1/2+z,x,1/2-y
1/2+z,1/2+x,-y
x,1/2+z,1/2-y
1/2+x,z,1/2-y
1/2+x,1/2+z,-y
y,1/2+x,1/2-z
1/2+y,x,1/2-z
1/2+y,1/2+x,-z
z,1/2+y,1/2-x
1/2+z,y,1/2-x
1/2+z,1/2+y,-x
loop_
_atom_site_aniso_label
_atom_site_aniso_B_11
_atom_site_aniso_B_12
_atom_site_aniso_B_13
_atom_site_aniso_B_22
_atom_site_aniso_B_23
_atom_site_aniso_B_33
F2 5.1(24) 0. 0. 6.1(19) 6.2(16) 6.1(19)
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_symmetry_multiplicity
_atom_site_Wyckoff_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
_atom_site_attached_hydrogens
_atom_site_calc_flag
Rb1 Rb1+ 4 a 0. 0. 0. 0.48 0 d
Bi1 Bi3+ 4 a 0. 0. 0. 0.52 0 d
F1 F1- 8 c 0.25 0.25 0.25 0.69(6) 0 d
F2 F1- 48 i 0.5 0.348(5) 0.348(5) 0.05(6) 0 d
loop_
_atom_type_symbol
_atom_type_oxidation_number
Rb1+ 1.000
Bi3+ 3.000
F1- -1.000
|
1008626.cif | #------------------------------------------------------------------------------
#$Date: 2016-02-14 16:26:36 +0200 (Sun, 14 Feb 2016) $
#$Revision: 176435 $
#$URL: svn://www.crystallography.net/cod/cif/1/00/86/1008626.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_1008626
loop_
_publ_author_name
'Soubeyroux, J L'
'Reau, J M'
'Matar, S'
'Villeneuve, G'
'Hagenmueller, P'
_publ_section_title
;
Etude par diffraction neutronique des solutions solides K~1-x~ Bi~x~
F~1+2x~ et Rb~1-x~ Bi~x~ F~1+2x~
;
_journal_coden_ASTM SSIOD3
_journal_name_full 'Solid State Ionics'
_journal_page_first 103
_journal_page_last 111
_journal_paper_doi 10.1016/0167-2738(82)90102-3
_journal_volume 6
_journal_year 1982
_chemical_formula_structural 'Rb.45 Bi.55 F2.10'
_chemical_formula_sum 'Bi0.55 F2.1 Rb0.45'
_chemical_name_systematic 'Rubidium bismuth fluoride (.45/.55/2.10)'
_space_group_IT_number 225
_symmetry_cell_setting cubic
_symmetry_Int_Tables_number 225
_symmetry_space_group_name_Hall '-F 4 2 3'
_symmetry_space_group_name_H-M 'F m -3 m'
_cell_angle_alpha 90
_cell_angle_beta 90
_cell_angle_gamma 90
_cell_formula_units_Z 4
_cell_length_a 6.0445(4)
_cell_length_b 6.0445(4)
_cell_length_c 6.0445(4)
_cell_volume 220.8
_refine_ls_R_factor_all 0.044
_cod_original_formula_sum 'Bi.55 F2.1 Rb.45'
_cod_database_code 1008626
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
y,z,x
z,x,y
x,z,y
y,x,z
z,y,x
x,-y,-z
y,-z,-x
z,-x,-y
x,-z,-y
y,-x,-z
z,-y,-x
-x,y,-z
-y,z,-x
-z,x,-y
-x,z,-y
-y,x,-z
-z,y,-x
-x,-y,z
-y,-z,x
-z,-x,y
-x,-z,y
-y,-x,z
-z,-y,x
-x,-y,-z
-y,-z,-x
-z,-x,-y
-x,-z,-y
-y,-x,-z
-z,-y,-x
-x,y,z
-y,z,x
-z,x,y
-x,z,y
-y,x,z
-z,y,x
x,-y,z
y,-z,x
z,-x,y
x,-z,y
y,-x,z
z,-y,x
x,y,-z
y,z,-x
z,x,-y
x,z,-y
y,x,-z
z,y,-x
x,1/2+y,1/2+z
1/2+x,y,1/2+z
1/2+x,1/2+y,z
y,1/2+z,1/2+x
1/2+y,z,1/2+x
1/2+y,1/2+z,x
z,1/2+x,1/2+y
1/2+z,x,1/2+y
1/2+z,1/2+x,y
x,1/2+z,1/2+y
1/2+x,z,1/2+y
1/2+x,1/2+z,y
y,1/2+x,1/2+z
1/2+y,x,1/2+z
1/2+y,1/2+x,z
z,1/2+y,1/2+x
1/2+z,y,1/2+x
1/2+z,1/2+y,x
x,1/2-y,1/2-z
1/2+x,-y,1/2-z
1/2+x,1/2-y,-z
y,1/2-z,1/2-x
1/2+y,-z,1/2-x
1/2+y,1/2-z,-x
z,1/2-x,1/2-y
1/2+z,-x,1/2-y
1/2+z,1/2-x,-y
x,1/2-z,1/2-y
1/2+x,-z,1/2-y
1/2+x,1/2-z,-y
y,1/2-x,1/2-z
1/2+y,-x,1/2-z
1/2+y,1/2-x,-z
z,1/2-y,1/2-x
1/2+z,-y,1/2-x
1/2+z,1/2-y,-x
-x,1/2+y,1/2-z
1/2-x,y,1/2-z
1/2-x,1/2+y,-z
-y,1/2+z,1/2-x
1/2-y,z,1/2-x
1/2-y,1/2+z,-x
-z,1/2+x,1/2-y
1/2-z,x,1/2-y
1/2-z,1/2+x,-y
-x,1/2+z,1/2-y
1/2-x,z,1/2-y
1/2-x,1/2+z,-y
-y,1/2+x,1/2-z
1/2-y,x,1/2-z
1/2-y,1/2+x,-z
-z,1/2+y,1/2-x
1/2-z,y,1/2-x
1/2-z,1/2+y,-x
-x,1/2-y,1/2+z
1/2-x,-y,1/2+z
1/2-x,1/2-y,z
-y,1/2-z,1/2+x
1/2-y,-z,1/2+x
1/2-y,1/2-z,x
-z,1/2-x,1/2+y
1/2-z,-x,1/2+y
1/2-z,1/2-x,y
-x,1/2-z,1/2+y
1/2-x,-z,1/2+y
1/2-x,1/2-z,y
-y,1/2-x,1/2+z
1/2-y,-x,1/2+z
1/2-y,1/2-x,z
-z,1/2-y,1/2+x
1/2-z,-y,1/2+x
1/2-z,1/2-y,x
-x,1/2-y,1/2-z
1/2-x,-y,1/2-z
1/2-x,1/2-y,-z
-y,1/2-z,1/2-x
1/2-y,-z,1/2-x
1/2-y,1/2-z,-x
-z,1/2-x,1/2-y
1/2-z,-x,1/2-y
1/2-z,1/2-x,-y
-x,1/2-z,1/2-y
1/2-x,-z,1/2-y
1/2-x,1/2-z,-y
-y,1/2-x,1/2-z
1/2-y,-x,1/2-z
1/2-y,1/2-x,-z
-z,1/2-y,1/2-x
1/2-z,-y,1/2-x
1/2-z,1/2-y,-x
-x,1/2+y,1/2+z
1/2-x,y,1/2+z
1/2-x,1/2+y,z
-y,1/2+z,1/2+x
1/2-y,z,1/2+x
1/2-y,1/2+z,x
-z,1/2+x,1/2+y
1/2-z,x,1/2+y
1/2-z,1/2+x,y
-x,1/2+z,1/2+y
1/2-x,z,1/2+y
1/2-x,1/2+z,y
-y,1/2+x,1/2+z
1/2-y,x,1/2+z
1/2-y,1/2+x,z
-z,1/2+y,1/2+x
1/2-z,y,1/2+x
1/2-z,1/2+y,x
x,1/2-y,1/2+z
1/2+x,-y,1/2+z
1/2+x,1/2-y,z
y,1/2-z,1/2+x
1/2+y,-z,1/2+x
1/2+y,1/2-z,x
z,1/2-x,1/2+y
1/2+z,-x,1/2+y
1/2+z,1/2-x,y
x,1/2-z,1/2+y
1/2+x,-z,1/2+y
1/2+x,1/2-z,y
y,1/2-x,1/2+z
1/2+y,-x,1/2+z
1/2+y,1/2-x,z
z,1/2-y,1/2+x
1/2+z,-y,1/2+x
1/2+z,1/2-y,x
x,1/2+y,1/2-z
1/2+x,y,1/2-z
1/2+x,1/2+y,-z
y,1/2+z,1/2-x
1/2+y,z,1/2-x
1/2+y,1/2+z,-x
z,1/2+x,1/2-y
1/2+z,x,1/2-y
1/2+z,1/2+x,-y
x,1/2+z,1/2-y
1/2+x,z,1/2-y
1/2+x,1/2+z,-y
y,1/2+x,1/2-z
1/2+y,x,1/2-z
1/2+y,1/2+x,-z
z,1/2+y,1/2-x
1/2+z,y,1/2-x
1/2+z,1/2+y,-x
loop_
_atom_site_aniso_label
_atom_site_aniso_B_11
_atom_site_aniso_B_12
_atom_site_aniso_B_13
_atom_site_aniso_B_22
_atom_site_aniso_B_23
_atom_site_aniso_B_33
F2 5.3(10) 0. 0. 8.1(8) 4.3(7) 8.1(8)
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_symmetry_multiplicity
_atom_site_Wyckoff_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
_atom_site_attached_hydrogens
_atom_site_calc_flag
Rb1 Rb1+ 4 a 0. 0. 0. 0.45 0 d
Bi1 Bi3+ 4 a 0. 0. 0. 0.55 0 d
F1 F1- 8 c 0.25 0.25 0.25 0.68(2) 0 d
F2 F1- 48 i 0.5 0.344(2) 0.344(2) 0.06(2) 0 d
loop_
_atom_type_symbol
_atom_type_oxidation_number
Rb1+ 1.000
Bi3+ 3.000
F1- -1.000
|
1008627.cif | #------------------------------------------------------------------------------
#$Date: 2016-02-14 16:26:36 +0200 (Sun, 14 Feb 2016) $
#$Revision: 176435 $
#$URL: svn://www.crystallography.net/cod/cif/1/00/86/1008627.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_1008627
loop_
_publ_author_name
'Soubeyroux, J L'
'Reau, J M'
'Matar, S'
'Villeneuve, G'
'Hagenmueller, P'
_publ_section_title
;
Etude par diffraction neutronique des solutions solides K~1-x~ Bi~x~
F~1+2x~ et Rb~1-x~ Bi~x~ F~1+2x~
;
_journal_coden_ASTM SSIOD3
_journal_name_full 'Solid State Ionics'
_journal_page_first 103
_journal_page_last 111
_journal_paper_doi 10.1016/0167-2738(82)90102-3
_journal_volume 6
_journal_year 1982
_chemical_formula_structural 'Rb.4 Bi.6 F2.2'
_chemical_formula_sum 'Bi0.6 F2.2 Rb0.4'
_chemical_name_systematic 'Rubidium bismuth fluoride (.4/.6/2.2)'
_space_group_IT_number 225
_symmetry_cell_setting cubic
_symmetry_Int_Tables_number 225
_symmetry_space_group_name_Hall '-F 4 2 3'
_symmetry_space_group_name_H-M 'F m -3 m'
_cell_angle_alpha 90
_cell_angle_beta 90
_cell_angle_gamma 90
_cell_formula_units_Z 4
_cell_length_a 6.0423(12)
_cell_length_b 6.0423(12)
_cell_length_c 6.0423(12)
_cell_volume 220.6
_refine_ls_R_factor_all 0.049
_cod_original_formula_sum 'Bi.6 F2.2 Rb.4'
_cod_database_code 1008627
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
y,z,x
z,x,y
x,z,y
y,x,z
z,y,x
x,-y,-z
y,-z,-x
z,-x,-y
x,-z,-y
y,-x,-z
z,-y,-x
-x,y,-z
-y,z,-x
-z,x,-y
-x,z,-y
-y,x,-z
-z,y,-x
-x,-y,z
-y,-z,x
-z,-x,y
-x,-z,y
-y,-x,z
-z,-y,x
-x,-y,-z
-y,-z,-x
-z,-x,-y
-x,-z,-y
-y,-x,-z
-z,-y,-x
-x,y,z
-y,z,x
-z,x,y
-x,z,y
-y,x,z
-z,y,x
x,-y,z
y,-z,x
z,-x,y
x,-z,y
y,-x,z
z,-y,x
x,y,-z
y,z,-x
z,x,-y
x,z,-y
y,x,-z
z,y,-x
x,1/2+y,1/2+z
1/2+x,y,1/2+z
1/2+x,1/2+y,z
y,1/2+z,1/2+x
1/2+y,z,1/2+x
1/2+y,1/2+z,x
z,1/2+x,1/2+y
1/2+z,x,1/2+y
1/2+z,1/2+x,y
x,1/2+z,1/2+y
1/2+x,z,1/2+y
1/2+x,1/2+z,y
y,1/2+x,1/2+z
1/2+y,x,1/2+z
1/2+y,1/2+x,z
z,1/2+y,1/2+x
1/2+z,y,1/2+x
1/2+z,1/2+y,x
x,1/2-y,1/2-z
1/2+x,-y,1/2-z
1/2+x,1/2-y,-z
y,1/2-z,1/2-x
1/2+y,-z,1/2-x
1/2+y,1/2-z,-x
z,1/2-x,1/2-y
1/2+z,-x,1/2-y
1/2+z,1/2-x,-y
x,1/2-z,1/2-y
1/2+x,-z,1/2-y
1/2+x,1/2-z,-y
y,1/2-x,1/2-z
1/2+y,-x,1/2-z
1/2+y,1/2-x,-z
z,1/2-y,1/2-x
1/2+z,-y,1/2-x
1/2+z,1/2-y,-x
-x,1/2+y,1/2-z
1/2-x,y,1/2-z
1/2-x,1/2+y,-z
-y,1/2+z,1/2-x
1/2-y,z,1/2-x
1/2-y,1/2+z,-x
-z,1/2+x,1/2-y
1/2-z,x,1/2-y
1/2-z,1/2+x,-y
-x,1/2+z,1/2-y
1/2-x,z,1/2-y
1/2-x,1/2+z,-y
-y,1/2+x,1/2-z
1/2-y,x,1/2-z
1/2-y,1/2+x,-z
-z,1/2+y,1/2-x
1/2-z,y,1/2-x
1/2-z,1/2+y,-x
-x,1/2-y,1/2+z
1/2-x,-y,1/2+z
1/2-x,1/2-y,z
-y,1/2-z,1/2+x
1/2-y,-z,1/2+x
1/2-y,1/2-z,x
-z,1/2-x,1/2+y
1/2-z,-x,1/2+y
1/2-z,1/2-x,y
-x,1/2-z,1/2+y
1/2-x,-z,1/2+y
1/2-x,1/2-z,y
-y,1/2-x,1/2+z
1/2-y,-x,1/2+z
1/2-y,1/2-x,z
-z,1/2-y,1/2+x
1/2-z,-y,1/2+x
1/2-z,1/2-y,x
-x,1/2-y,1/2-z
1/2-x,-y,1/2-z
1/2-x,1/2-y,-z
-y,1/2-z,1/2-x
1/2-y,-z,1/2-x
1/2-y,1/2-z,-x
-z,1/2-x,1/2-y
1/2-z,-x,1/2-y
1/2-z,1/2-x,-y
-x,1/2-z,1/2-y
1/2-x,-z,1/2-y
1/2-x,1/2-z,-y
-y,1/2-x,1/2-z
1/2-y,-x,1/2-z
1/2-y,1/2-x,-z
-z,1/2-y,1/2-x
1/2-z,-y,1/2-x
1/2-z,1/2-y,-x
-x,1/2+y,1/2+z
1/2-x,y,1/2+z
1/2-x,1/2+y,z
-y,1/2+z,1/2+x
1/2-y,z,1/2+x
1/2-y,1/2+z,x
-z,1/2+x,1/2+y
1/2-z,x,1/2+y
1/2-z,1/2+x,y
-x,1/2+z,1/2+y
1/2-x,z,1/2+y
1/2-x,1/2+z,y
-y,1/2+x,1/2+z
1/2-y,x,1/2+z
1/2-y,1/2+x,z
-z,1/2+y,1/2+x
1/2-z,y,1/2+x
1/2-z,1/2+y,x
x,1/2-y,1/2+z
1/2+x,-y,1/2+z
1/2+x,1/2-y,z
y,1/2-z,1/2+x
1/2+y,-z,1/2+x
1/2+y,1/2-z,x
z,1/2-x,1/2+y
1/2+z,-x,1/2+y
1/2+z,1/2-x,y
x,1/2-z,1/2+y
1/2+x,-z,1/2+y
1/2+x,1/2-z,y
y,1/2-x,1/2+z
1/2+y,-x,1/2+z
1/2+y,1/2-x,z
z,1/2-y,1/2+x
1/2+z,-y,1/2+x
1/2+z,1/2-y,x
x,1/2+y,1/2-z
1/2+x,y,1/2-z
1/2+x,1/2+y,-z
y,1/2+z,1/2-x
1/2+y,z,1/2-x
1/2+y,1/2+z,-x
z,1/2+x,1/2-y
1/2+z,x,1/2-y
1/2+z,1/2+x,-y
x,1/2+z,1/2-y
1/2+x,z,1/2-y
1/2+x,1/2+z,-y
y,1/2+x,1/2-z
1/2+y,x,1/2-z
1/2+y,1/2+x,-z
z,1/2+y,1/2-x
1/2+z,y,1/2-x
1/2+z,1/2+y,-x
loop_
_atom_site_aniso_label
_atom_site_aniso_B_11
_atom_site_aniso_B_12
_atom_site_aniso_B_13
_atom_site_aniso_B_22
_atom_site_aniso_B_23
_atom_site_aniso_B_33
F2 6.1(21) 0. 0. 8.1(16) 6.3(14) 8.1(16)
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_symmetry_multiplicity
_atom_site_Wyckoff_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
_atom_site_attached_hydrogens
_atom_site_calc_flag
Rb1 Rb1+ 4 a 0. 0. 0. 0.4 0 d
Bi1 Bi3+ 4 a 0. 0. 0. 0.6 0 d
F1 F1- 8 c 0.25 0.25 0.25 0.66(5) 0 d
F2 F1- 48 i 0.5 0.341(4) 0.341(4) 0.07(5) 0 d
loop_
_atom_type_symbol
_atom_type_oxidation_number
Rb1+ 1.000
Bi3+ 3.000
F1- -1.000
|
1008628.cif | #------------------------------------------------------------------------------
#$Date: 2015-01-27 21:58:39 +0200 (Tue, 27 Jan 2015) $
#$Revision: 130149 $
#$URL: svn://www.crystallography.net/cod/cif/1/00/86/1008628.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_1008628
loop_
_publ_author_name
'Bertaut, F'
'Forrat, F'
'Herpin, A'
'Meriel, P'
_publ_section_title
;
Etude par diffraction de neutrons du grenat ferrimagnetique Y~3~ Fe~5~
O~12~
;
_journal_coden_ASTM COREAF
_journal_name_full
;
Comptes Rendus Hebdomadaires des Seances de l'Academie des Sciences
(1884 - 1965)
;
_journal_page_first 898
_journal_page_last 901
_journal_volume 243
_journal_year 1956
_chemical_formula_structural 'Y3 Fe5 O12'
_chemical_formula_sum 'Fe5 O12 Y3'
_chemical_name_systematic 'Triyttrium pentairon(III) oxide'
_space_group_IT_number 230
_symmetry_cell_setting cubic
_symmetry_Int_Tables_number 230
_symmetry_space_group_name_Hall '-I 4bd 2c 3'
_symmetry_space_group_name_H-M 'I a -3 d'
_cell_angle_alpha 90
_cell_angle_beta 90
_cell_angle_gamma 90
_cell_formula_units_Z 8
_cell_length_a 12.376
_cell_length_b 12.376
_cell_length_c 12.376
_cell_volume 1895.6
_cod_database_code 1008628
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
1/2+x,1/2-y,-z
-x,1/2+y,1/2-z
1/2-x,-y,1/2+z
y,z,x
1/2-y,-z,1/2+x
1/2+y,1/2-z,-x
-y,1/2+z,1/2-x
z,x,y
-z,1/2+x,1/2-y
1/2-z,-x,1/2+y
1/2+z,1/2-x,-y
-x,-y,-z
1/2-x,1/2+y,z
x,1/2-y,1/2+z
1/2+x,y,1/2-z
-y,-z,-x
1/2+y,z,1/2-x
1/2-y,1/2+z,x
y,1/2-z,1/2+x
-z,-x,-y
z,1/2-x,1/2+y
1/2+z,x,1/2-y
1/2-z,1/2+x,y
1/4+x,1/4+z,1/4+y
3/4+x,1/4-z,3/4-y
1/4-x,3/4-z,3/4+y
3/4-x,3/4+z,1/4-y
1/4+y,1/4+x,1/4+z
3/4-y,3/4+x,1/4-z
3/4+y,1/4-x,3/4-z
1/4-y,3/4-x,3/4+z
1/4+z,1/4+y,1/4+x
1/4-z,3/4-y,3/4+x
3/4-z,3/4+y,1/4-x
3/4+z,1/4-y,3/4-x
1/4-x,1/4-z,1/4-y
3/4-x,1/4+z,3/4+y
1/4+x,3/4+z,3/4-y
3/4+x,3/4-z,1/4+y
1/4-y,1/4-x,1/4-z
3/4+y,3/4-x,1/4+z
3/4-y,1/4+x,3/4+z
1/4+y,3/4+x,3/4-z
1/4-z,1/4-y,1/4-x
1/4+z,3/4+y,3/4-x
3/4+z,3/4-y,1/4+x
3/4-z,1/4+y,3/4+x
1/2+x,1/2+y,1/2+z
x,-y,1/2-z
1/2-x,y,-z
-x,1/2-y,z
1/2+y,1/2+z,1/2+x
-y,1/2-z,x
y,-z,1/2-x
1/2-y,z,-x
1/2+z,1/2+x,1/2+y
1/2-z,x,-y
-z,1/2-x,y
z,-x,1/2-y
1/2-x,1/2-y,1/2-z
-x,y,1/2+z
1/2+x,-y,z
x,1/2+y,-z
1/2-y,1/2-z,1/2-x
y,1/2+z,-x
-y,z,1/2+x
1/2+y,-z,x
1/2-z,1/2-x,1/2-y
1/2+z,-x,y
z,1/2+x,-y
-z,x,1/2+y
3/4+x,3/4+z,3/4+y
1/4+x,3/4-z,1/4-y
3/4-x,1/4-z,1/4+y
1/4-x,1/4+z,3/4-y
3/4+y,3/4+x,3/4+z
1/4-y,1/4+x,3/4-z
1/4+y,3/4-x,1/4-z
3/4-y,1/4-x,1/4+z
3/4+z,3/4+y,3/4+x
3/4-z,1/4-y,1/4+x
1/4-z,1/4+y,3/4-x
1/4+z,3/4-y,1/4-x
3/4-x,3/4-z,3/4-y
1/4-x,3/4+z,1/4+y
3/4+x,1/4+z,1/4-y
1/4+x,1/4-z,3/4+y
3/4-y,3/4-x,3/4-z
1/4+y,1/4-x,3/4+z
1/4-y,3/4+x,1/4+z
3/4+y,1/4+x,1/4-z
3/4-z,3/4-y,3/4-x
3/4+z,1/4+y,1/4-x
1/4+z,1/4-y,3/4+x
1/4-z,3/4+y,1/4+x
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_symmetry_multiplicity
_atom_site_Wyckoff_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
_atom_site_attached_hydrogens
_atom_site_calc_flag
O1 O2- 96 h 0.148 -0.029 0.054 1. 0 d
Y1 Y3+ 24 c 0.125 0. 0.25 1. 0 d
Fe1 Fe3+ 16 a 0. 0. 0. 1. 0 d
Fe2 Fe3+ 24 d 0.375 0. 0.25 1. 0 d
loop_
_atom_type_symbol
_atom_type_oxidation_number
O2- -2.000
Y3+ 3.000
Fe3+ 3.000
|
1008629.cif | #------------------------------------------------------------------------------
#$Date: 2017-09-02 14:31:52 +0300 (Sat, 02 Sep 2017) $
#$Revision: 200124 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/00/86/1008629.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_1008629
loop_
_publ_author_name
'Bartscher, W.'
'Boeuf, A.'
'Caciuffo, R.'
'Fournier, J. M.'
'Kuhs, W. F.'
'Rebizant, J.'
'Rustichelli, F.'
_publ_section_title
;
Neutron diffraction study of \b-UD~3~ and \b-UH~3~
;
_journal_coden_ASTM SSCOA4
_journal_issue 53
_journal_name_full 'Solid State Communications'
_journal_page_first 423
_journal_page_last 426
_journal_paper_doi 10.1016/0038-1098(85)91000-2
_journal_volume 53
_journal_year 1985
_chemical_formula_structural 'U D3'
_chemical_formula_sum 'D3 U'
_chemical_name_systematic 'Uranium trideuteride -\b'
_space_group_IT_number 221
_symmetry_cell_setting cubic
_symmetry_Int_Tables_number 221
_symmetry_space_group_name_Hall '-P 4 2 3'
_symmetry_space_group_name_H-M 'P m -3 m'
_cell_angle_alpha 90
_cell_angle_beta 90
_cell_angle_gamma 90
_cell_formula_units_Z 8
_cell_length_a 6.627(1)
_cell_length_b 6.627(1)
_cell_length_c 6.627(1)
_cell_volume 291.0
_cod_database_code 1008629
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
y,z,x
z,x,y
x,z,y
y,x,z
z,y,x
x,-y,-z
y,-z,-x
z,-x,-y
x,-z,-y
y,-x,-z
z,-y,-x
-x,y,-z
-y,z,-x
-z,x,-y
-x,z,-y
-y,x,-z
-z,y,-x
-x,-y,z
-y,-z,x
-z,-x,y
-x,-z,y
-y,-x,z
-z,-y,x
-x,-y,-z
-y,-z,-x
-z,-x,-y
-x,-z,-y
-y,-x,-z
-z,-y,-x
-x,y,z
-y,z,x
-z,x,y
-x,z,y
-y,x,z
-z,y,x
x,-y,z
y,-z,x
z,-x,y
x,-z,y
y,-x,z
z,-y,x
x,y,-z
y,z,-x
z,x,-y
x,z,-y
y,x,-z
z,y,-x
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_symmetry_multiplicity
_atom_site_Wyckoff_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
_atom_site_attached_hydrogens
_atom_site_calc_flag
U1 U3+ 1 b 0. 0. 0. 1. 0 d
U2 U3+ 1 a 0.5 0.5 0.5 1. 0 d
U3 U3+ 3 c 0. 0.5 0.5 1. 0 d
U4 U3+ 3 d 0.5 0. 0. 1. 0 d
D1 D1- 24 k 0. 0.1556(60) 0.3041(60) 1. 0 d
loop_
_atom_type_symbol
_atom_type_oxidation_number
U3+ 3.000
D1- -1.000
|
1008630.cif | #------------------------------------------------------------------------------
#$Date: 2017-09-02 14:31:52 +0300 (Sat, 02 Sep 2017) $
#$Revision: 200124 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/00/86/1008630.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_1008630
loop_
_publ_author_name
'Bartscher, W.'
'Boeuf, A.'
'Caciuffo, R.'
'Fournier, J. M.'
'Kuhs, W. F.'
'Rebizant, J.'
'Rustichelli, F.'
_publ_section_title
;
Neutron diffraction study of \b-U D~3~ and \b-U H~3~
;
_journal_coden_ASTM SSCOA4
_journal_issue 53
_journal_name_full 'Solid State Communications'
_journal_page_first 423
_journal_page_last 426
_journal_paper_doi 10.1016/0038-1098(85)91000-2
_journal_volume 53
_journal_year 1985
_chemical_formula_structural 'U H3'
_chemical_formula_sum 'H3 U'
_chemical_name_systematic 'Uranium trihydride - \b'
_space_group_IT_number 221
_symmetry_cell_setting cubic
_symmetry_Int_Tables_number 221
_symmetry_space_group_name_Hall '-P 4 2 3'
_symmetry_space_group_name_H-M 'P m -3 m'
_cell_angle_alpha 90
_cell_angle_beta 90
_cell_angle_gamma 90
_cell_formula_units_Z 8
_cell_length_a 6.643(1)
_cell_length_b 6.643(1)
_cell_length_c 6.643(1)
_cell_volume 293.2
_cod_database_code 1008630
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
y,z,x
z,x,y
x,z,y
y,x,z
z,y,x
x,-y,-z
y,-z,-x
z,-x,-y
x,-z,-y
y,-x,-z
z,-y,-x
-x,y,-z
-y,z,-x
-z,x,-y
-x,z,-y
-y,x,-z
-z,y,-x
-x,-y,z
-y,-z,x
-z,-x,y
-x,-z,y
-y,-x,z
-z,-y,x
-x,-y,-z
-y,-z,-x
-z,-x,-y
-x,-z,-y
-y,-x,-z
-z,-y,-x
-x,y,z
-y,z,x
-z,x,y
-x,z,y
-y,x,z
-z,y,x
x,-y,z
y,-z,x
z,-x,y
x,-z,y
y,-x,z
z,-y,x
x,y,-z
y,z,-x
z,x,-y
x,z,-y
y,x,-z
z,y,-x
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_symmetry_multiplicity
_atom_site_Wyckoff_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
_atom_site_attached_hydrogens
_atom_site_calc_flag
U1 U3+ 1 b 0. 0. 0. 1. 0 d
U2 U3+ 1 a 0.5 0.5 0.5 1. 0 d
U3 U3+ 3 c 0. 0.5 0.5 1. 0 d
U4 U3+ 3 d 0.5 0. 0. 1. 0 d
H1 H1- 24 k 0. 0.155(16) 0.303(2) 1. 0 d
loop_
_atom_type_symbol
_atom_type_oxidation_number
U3+ 3.000
H1- -1.000
|
1008631.cif | #------------------------------------------------------------------------------
#$Date: 2016-02-14 16:26:36 +0200 (Sun, 14 Feb 2016) $
#$Revision: 176435 $
#$URL: svn://www.crystallography.net/cod/cif/1/00/86/1008631.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_1008631
loop_
_publ_author_name
'Mouron, P'
'Odier, P'
'Choisnet, J'
_publ_section_title
;
Titanates de cuivre substitues a structure bixbyite: Les composes Cu~1-
x~ Ti~1-x~ Fe~2x~ O~3~ (0.15<x<0.33)
;
_journal_coden_ASTM JSSCBI
_journal_name_full 'Journal of Solid State Chemistry'
_journal_page_first 87
_journal_page_last 94
_journal_paper_doi 10.1016/0022-4596(85)90167-7
_journal_volume 60
_journal_year 1985
_chemical_formula_structural 'Cu.6667 Ti.6667 Fe.6667 O3'
_chemical_formula_sum 'Cu0.6667 Fe0.6667 O3 Ti0.6667'
_chemical_name_systematic 'Copper titanium ferrate *'
_space_group_IT_number 206
_symmetry_cell_setting cubic
_symmetry_Int_Tables_number 206
_symmetry_space_group_name_Hall '-I 2b 2c 3'
_symmetry_space_group_name_H-M 'I a -3'
_cell_angle_alpha 90
_cell_angle_beta 90
_cell_angle_gamma 90
_cell_formula_units_Z 16
_cell_length_a 9.4312(5)
_cell_length_b 9.4312(5)
_cell_length_c 9.4312(5)
_cell_volume 838.9
_refine_ls_R_factor_all 0.071
_cod_duplicate_entry 1001551
_cod_original_formula_sum 'Cu.6667 Fe.6667 O3 Ti.6667'
_cod_database_code 1008631
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
x,-y,1/2-z
1/2-x,y,-z
-x,1/2-y,z
y,z,x
-y,1/2-z,x
y,-z,1/2-x
1/2-y,z,-x
z,x,y
1/2-z,x,-y
-z,1/2-x,y
z,-x,1/2-y
-x,-y,-z
-x,y,1/2+z
1/2+x,-y,z
x,1/2+y,-z
-y,-z,-x
y,1/2+z,-x
-y,z,1/2+x
1/2+y,-z,x
-z,-x,-y
1/2+z,-x,y
z,1/2+x,-y
-z,x,1/2+y
1/2+x,1/2+y,1/2+z
1/2+x,1/2-y,-z
-x,1/2+y,1/2-z
1/2-x,-y,1/2+z
1/2+y,1/2+z,1/2+x
1/2-y,-z,1/2+x
1/2+y,1/2-z,-x
-y,1/2+z,1/2-x
1/2+z,1/2+x,1/2+y
-z,1/2+x,1/2-y
1/2-z,-x,1/2+y
1/2+z,1/2-x,-y
1/2-x,1/2-y,1/2-z
1/2-x,1/2+y,z
x,1/2-y,1/2+z
1/2+x,y,1/2-z
1/2-y,1/2-z,1/2-x
1/2+y,z,1/2-x
1/2-y,1/2+z,x
y,1/2-z,1/2+x
1/2-z,1/2-x,1/2-y
z,1/2-x,1/2+y
1/2+z,x,1/2-y
1/2-z,1/2+x,y
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_symmetry_multiplicity
_atom_site_Wyckoff_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
_atom_site_attached_hydrogens
_atom_site_calc_flag
Cu1 Cu2+ 8 a 0.25 0.25 0.25 0.3333 0 d
Ti1 Ti4+ 8 a 0.25 0.25 0.25 0.3333 0 d
Fe1 Fe3+ 8 a 0.25 0.25 0.25 0.3333 0 d
Cu2 Cu2+ 24 d -0.030(2) 0. 0.25 0.3333 0 d
Ti2 Ti4+ 24 d -0.030(2) 0. 0.25 0.3333 0 d
Fe2 Fe3+ 24 d -0.030(2) 0. 0.25 0.3333 0 d
O1 O2- 48 e 0.377(2) 0.158(5) 0.395(5) 1. 0 d
loop_
_atom_type_symbol
_atom_type_oxidation_number
Cu2+ 2.000
Ti4+ 4.000
Fe3+ 3.000
O2- -2.000
|
1008632.cif | #------------------------------------------------------------------------------
#$Date: 2016-02-14 16:26:36 +0200 (Sun, 14 Feb 2016) $
#$Revision: 176435 $
#$URL: svn://www.crystallography.net/cod/cif/1/00/86/1008632.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_1008632
loop_
_publ_author_name
'Mouron, P'
'Odier, P'
'Choisnet, J'
_publ_section_title
;
Titanates des cuivre substitues a structure bixbyite: Les composes Cu~1-
x~ Ti1~-x~ Fe~2x~ O~3~ (0.15 <= X <= 0.33)
;
_journal_coden_ASTM JSSCBI
_journal_name_full 'Journal of Solid State Chemistry'
_journal_page_first 87
_journal_page_last 94
_journal_paper_doi 10.1016/0022-4596(85)90167-7
_journal_volume 60
_journal_year 1985
_chemical_formula_structural 'Cu0.66 Ti0.66 Fe0.66 O3'
_chemical_formula_sum 'Cu0.66 Fe0.66 O3 Ti0.66'
_chemical_name_systematic
;
Copper titanium iron oxide (0.66/0.66/0.66/3)
;
_space_group_IT_number 206
_symmetry_cell_setting cubic
_symmetry_Int_Tables_number 206
_symmetry_space_group_name_Hall '-I 2b 2c 3'
_symmetry_space_group_name_H-M 'I a -3'
_cell_angle_alpha 90
_cell_angle_beta 90
_cell_angle_gamma 90
_cell_formula_units_Z 16
_cell_length_a 9.4312(5)
_cell_length_b 9.4312(5)
_cell_length_c 9.4312(5)
_cell_volume 838.9
_refine_ls_R_factor_all 0.071
_cod_duplicate_entry 1001552
_cod_original_formula_sum 'Cu.66 Fe.66 O3 Ti.66'
_cod_database_code 1008632
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
x,-y,1/2-z
1/2-x,y,-z
-x,1/2-y,z
y,z,x
-y,1/2-z,x
y,-z,1/2-x
1/2-y,z,-x
z,x,y
1/2-z,x,-y
-z,1/2-x,y
z,-x,1/2-y
-x,-y,-z
-x,y,1/2+z
1/2+x,-y,z
x,1/2+y,-z
-y,-z,-x
y,1/2+z,-x
-y,z,1/2+x
1/2+y,-z,x
-z,-x,-y
1/2+z,-x,y
z,1/2+x,-y
-z,x,1/2+y
1/2+x,1/2+y,1/2+z
1/2+x,1/2-y,-z
-x,1/2+y,1/2-z
1/2-x,-y,1/2+z
1/2+y,1/2+z,1/2+x
1/2-y,-z,1/2+x
1/2+y,1/2-z,-x
-y,1/2+z,1/2-x
1/2+z,1/2+x,1/2+y
-z,1/2+x,1/2-y
1/2-z,-x,1/2+y
1/2+z,1/2-x,-y
1/2-x,1/2-y,1/2-z
1/2-x,1/2+y,z
x,1/2-y,1/2+z
1/2+x,y,1/2-z
1/2-y,1/2-z,1/2-x
1/2+y,z,1/2-x
1/2-y,1/2+z,x
y,1/2-z,1/2+x
1/2-z,1/2-x,1/2-y
z,1/2-x,1/2+y
1/2+z,x,1/2-y
1/2-z,1/2+x,y
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_symmetry_multiplicity
_atom_site_Wyckoff_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
_atom_site_attached_hydrogens
_atom_site_calc_flag
Cu1 Cu2+ 8 a 0.25 0.25 0.25 0.33 0 d
Ti1 Ti4+ 8 a 0.25 0.25 0.25 0.33 0 d
Fe1 Fe3+ 8 a 0.25 0.25 0.25 0.33 0 d
Cu2 Cu2+ 24 d -0.030(2) 0. 0.25 0.33 0 d
Ti2 Ti4+ 24 d -0.030(2) 0. 0.25 0.33 0 d
Fe2 Fe3+ 24 d -0.030(2) 0. 0.25 0.33 0 d
O1 O2- 48 e 0.377(2) 0.158(5) 0.395(5) 1. 0 d
loop_
_atom_type_symbol
_atom_type_oxidation_number
Cu2+ 2.000
Ti4+ 4.000
Fe3+ 3.000
O2- -2.000
|
1008633.cif | #------------------------------------------------------------------------------
#$Date: 2015-01-27 21:58:39 +0200 (Tue, 27 Jan 2015) $
#$Revision: 130149 $
#$URL: svn://www.crystallography.net/cod/cif/1/00/86/1008633.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_1008633
loop_
_publ_author_name
'Muller, J'
'Haouzi, A'
'Laviron, C'
'Labeau, M'
'Joubert, J C'
_publ_section_title
;
Conductivie electrique et caracterisation cristallographique des
composes type perovskite Nd Cu~3~ Ru~x~ Ti~4-x~ O~12~ (1<x<4) et
Nd~(2+x)/3~ Cu~3~ Ru~x~ Ti~4-x~ O~12~ (x<1)
;
_journal_coden_ASTM MRBUAC
_journal_name_full 'Materials Research Bulletin'
_journal_page_first 1131
_journal_page_last 1136
_journal_paper_doi 10.1016/0025-5408(86)90230-8
_journal_volume 21
_journal_year 1986
_chemical_formula_structural 'Nd Cu3 Ru4 O12'
_chemical_formula_sum 'Cu3 Nd O12 Ru4'
_chemical_name_systematic 'Neodymium copper ruthenium oxide (1/3/4/12)'
_space_group_IT_number 204
_symmetry_cell_setting cubic
_symmetry_Int_Tables_number 204
_symmetry_space_group_name_Hall '-I 2 2 3'
_symmetry_space_group_name_H-M 'I m -3'
_cell_angle_alpha 90
_cell_angle_beta 90
_cell_angle_gamma 90
_cell_formula_units_Z 2
_cell_length_a 7.455
_cell_length_b 7.455
_cell_length_c 7.455
_cell_volume 414.3
_refine_ls_R_factor_all 0.025
_cod_database_code 1008633
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
x,-y,-z
-x,y,-z
-x,-y,z
y,z,x
-y,-z,x
y,-z,-x
-y,z,-x
z,x,y
-z,x,-y
-z,-x,y
z,-x,-y
-x,-y,-z
-x,y,z
x,-y,z
x,y,-z
-y,-z,-x
y,z,-x
-y,z,x
y,-z,x
-z,-x,-y
z,-x,y
z,x,-y
-z,x,y
1/2+x,1/2+y,1/2+z
1/2+x,1/2-y,1/2-z
1/2-x,1/2+y,1/2-z
1/2-x,1/2-y,1/2+z
1/2+y,1/2+z,1/2+x
1/2-y,1/2-z,1/2+x
1/2+y,1/2-z,1/2-x
1/2-y,1/2+z,1/2-x
1/2+z,1/2+x,1/2+y
1/2-z,1/2+x,1/2-y
1/2-z,1/2-x,1/2+y
1/2+z,1/2-x,1/2-y
1/2-x,1/2-y,1/2-z
1/2-x,1/2+y,1/2+z
1/2+x,1/2-y,1/2+z
1/2+x,1/2+y,1/2-z
1/2-y,1/2-z,1/2-x
1/2+y,1/2+z,1/2-x
1/2-y,1/2+z,1/2+x
1/2+y,1/2-z,1/2+x
1/2-z,1/2-x,1/2-y
1/2+z,1/2-x,1/2+y
1/2+z,1/2+x,1/2-y
1/2-z,1/2+x,1/2+y
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_symmetry_multiplicity
_atom_site_Wyckoff_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
_atom_site_attached_hydrogens
_atom_site_calc_flag
Nd1 Nd3+ 2 a 0. 0. 0. 1. 0 d
Cu1 Cu2+ 6 b 0. 0.5 0.5 1. 0 d
Ru1 Ru4+ 8 c 0.25 0.25 0.25 1. 0 d
O1 O2- 24 g 0.1721(4) 0.3050(4) 0. 1. 0 d
loop_
_atom_type_symbol
_atom_type_oxidation_number
Nd3+ 3.000
Cu2+ 1.670
Ru4+ 4.000
O2- -2.000
|
1008634.cif | #------------------------------------------------------------------------------
#$Date: 2016-02-18 17:37:37 +0200 (Thu, 18 Feb 2016) $
#$Revision: 176729 $
#$URL: svn://www.crystallography.net/cod/cif/1/00/86/1008634.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_1008634
loop_
_publ_author_name
'Bezinge, A'
'Yvon, K'
'Braun, H F'
'Muller, J'
'Nissen, H U'
_publ_section_title
;
Nd~1+e~ Fe~4~ B~4~: A composition-modulated compound with
incommensurate composite crystal structure.
;
_journal_coden_ASTM PRBMDO
_journal_name_full
;
Physical Review, Serie 3. B - Condensed Matter (18,1978-)
;
_journal_page_first 1406
_journal_page_last 1414
_journal_paper_doi 10.1103/PhysRevB.36.1406
_journal_volume 36
_journal_year 1987
_chemical_formula_structural 'Nd19 Fe68 B68'
_chemical_formula_sum 'B68 Fe68 Nd19'
_chemical_name_systematic 'Neodymium iron boride (19/68/68)'
_space_group_IT_number 86
_symmetry_cell_setting tetragonal
_symmetry_space_group_name_Hall '-P 4bc'
_symmetry_space_group_name_H-M 'P 42/n :2'
_cell_angle_alpha 90
_cell_angle_beta 90
_cell_angle_gamma 90
_cell_formula_units_Z 2
_cell_length_a 7.1226(1)
_cell_length_b 7.1226(1)
_cell_length_c 66.2(1)
_cell_volume 3358.4
_refine_ls_R_factor_all 0.12
_cod_original_sg_symbol_H-M 'P 42/n Z'
_cod_database_code 1008634
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
1/2-x,1/2-y,z
-y,1/2+x,1/2+z
1/2+y,-x,1/2+z
-x,-y,-z
1/2+x,1/2+y,-z
y,1/2-x,1/2-z
1/2-y,x,1/2-z
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_symmetry_multiplicity
_atom_site_Wyckoff_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
_atom_site_attached_hydrogens
_atom_site_calc_flag
Nd1 Nd0 4 f 0.75 0.75 0.04 1. 0 d
Nd2 Nd0 4 f 0.75 0.75 0.0925 1. 0 d
Nd3 Nd0 4 f 0.75 0.75 0.1444 1. 0 d
Nd4 Nd0 4 f 0.75 0.75 0.1967 1. 0 d
Nd5 Nd0 2 b 0.75 0.75 0.25 1. 0 d
Nd6 Nd0 4 f 0.75 0.75 0.5134 1. 0 d
Nd7 Nd0 4 f 0.75 0.75 0.5662 1. 0 d
Nd8 Nd0 4 f 0.75 0.75 0.6184 1. 0 d
Nd9 Nd0 4 f 0.75 0.75 0.6708 1. 0 d
Nd10 Nd0 4 f 0.75 0.75 0.7234 1. 0 d
Fe1 Fe0 8 g 0.129(1) 0.632(1) 0.0210(1) 1. 0 d
Fe2 Fe0 8 g 0.136(1) 0.884(1) 0.0505(1) 1. 0 d
Fe3 Fe0 8 g 0.137(1) 0.623(1) 0.0805(1) 1. 0 d
Fe4 Fe0 8 g 0.127(1) 0.872(1) 0.1100(1) 1. 0 d
Fe5 Fe0 8 g 0.133(1) 0.609(1) 0.1401(1) 1. 0 d
Fe6 Fe0 8 g 0.126(1) 0.863(1) 0.1686(1) 1. 0 d
Fe7 Fe0 8 g 0.142(1) 0.604(1) 0.1980(1) 1. 0 d
Fe8 Fe0 8 g 0.120(1) 0.869(1) 0.2271(1) 1. 0 d
Fe9 Fe0 8 g 0.143(1) 0.622(1) 0.2561(1) 1. 0 d
Fe10 Fe0 8 g 0.119(1) 0.872(1) 0.2859(1) 1. 0 d
Fe11 Fe0 8 g 0.137(1) 0.628(1) 0.3153(1) 1. 0 d
Fe12 Fe0 8 g 0.134(1) 0.883(1) 0.3456(1) 1. 0 d
Fe13 Fe0 8 g 0.128(1) 0.626(1) 0.3747(1) 1. 0 d
Fe14 Fe0 8 g 0.143(1) 0.888(1) 0.4042(1) 1. 0 d
Fe15 Fe0 8 g 0.113(1) 0.630(1) 0.4334(1) 1. 0 d
Fe16 Fe0 8 g 0.145(1) 0.878(1) 0.4627(1) 1. 0 d
Fe17 Fe0 8 g 0.108(1) 0.632(1) 0.4916(1) 1. 0 d
B1 B0 8 g 0.525(3) 0.423(3) 0.0383(3) 1. 0 d
B2 B0 8 g 0.554(3) 0.419(3) 0.0943(4) 1. 0 d
B3 B0 8 g 0.618(9) 0.334(9) 0.1489(10) 1. 0 d
B4 B0 8 g 0.678(13) 0.553(13) 0.2000(13) 1. 0 d
B5 B0 8 g 0.679(18) 0.486(18) 0.2511(19) 1. 0 d
B6 B0 8 g 0.594(10) 0.475(10) 0.3296(10) 1. 0 d
B7 B0 8 g 0.586(5) 0.417(5) 0.3901(5) 1. 0 d
B8 B0 8 g 0.581(15) 0.361(15) 0.4671(16) 1. 0 d
B9 B0 8 g 0.558(4) 0.402(4) 0.5087(4) 1. 0 d
B10 B0 8 g 0.607(10) 0.314(10) 0.5422(10) 1. 0 d
B11 B0 8 g 0.554(3) 0.422(3) 0.6266(3) 1. 0 d
B12 B0 8 g 0.580(3) 0.429(3) 0.6846(3) 1. 0 d
B13 B0 8 g 0.586(2) 0.452(2) 0.7434(2) 1. 0 d
B14 B0 8 g 0.578(4) 0.458(4) 0.8026(4) 1. 0 d
B15 B0 8 g 0.578(3) 0.451(3) 0.8603(4) 1. 0 d
B16 B0 8 g 0.555(4) 0.420(4) 0.9207(4) 1. 0 d
B17 B0 8 g 0.550(3) 0.434(3) 0.9779(4) 1. 0 d
loop_
_atom_type_symbol
_atom_type_oxidation_number
Nd0 0.000
Fe0 0.000
B0 0.000
|
1008635.cif | #------------------------------------------------------------------------------
#$Date: 2016-02-18 17:37:37 +0200 (Thu, 18 Feb 2016) $
#$Revision: 176729 $
#$URL: svn://www.crystallography.net/cod/cif/1/00/86/1008635.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_1008635
loop_
_publ_author_name
'Fernandez-Diaz, M T'
'Martinez, J L'
'Rodriguez-Carvajal, J'
'Beille, J'
'Martinez, B'
'Obradors, X'
'Odier, P'
_publ_section_title 'Metamagnetism in single-crystal Pr2NiO4'
_journal_coden_ASTM PRBMDO
_journal_name_full
;
Physical Review, Serie 3. B - Condensed Matter (18,1978-)
;
_journal_page_first 5834
_journal_page_last 5840
_journal_paper_doi 10.1103/PhysRevB.47.5834
_journal_volume 47
_journal_year 1993
_chemical_formula_structural 'Pr2 Ni O4'
_chemical_formula_sum 'Ni O4 Pr2'
_chemical_name_systematic 'Praseodymium nickel oxide'
_space_group_IT_number 138
_symmetry_cell_setting tetragonal
_symmetry_space_group_name_Hall '-P 4ac 2ac'
_symmetry_space_group_name_H-M 'P 42/n c m :2'
_cell_angle_alpha 90
_cell_angle_beta 90
_cell_angle_gamma 90
_cell_formula_units_Z 4
_cell_length_a 5.49(1)
_cell_length_b 5.49(1)
_cell_length_c 12.17(2)
_cell_volume 366.8
_refine_ls_R_factor_all 0.036
_cod_duplicate_entry 1006058
_cod_original_sg_symbol_H-M 'P 42/n c m Z'
_cod_database_code 1008635
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
1/2-x,y,1/2+z
x,1/2-y,1/2+z
1/2-x,1/2-y,z
y,x,z
y,1/2-x,1/2+z
1/2-y,x,1/2+z
1/2-y,1/2-x,z
-x,-y,-z
1/2+x,-y,1/2-z
-x,1/2+y,1/2-z
1/2+x,1/2+y,-z
-y,-x,-z
-y,1/2+x,1/2-z
1/2+y,-x,1/2-z
1/2+y,1/2+x,-z
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_symmetry_multiplicity
_atom_site_Wyckoff_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
_atom_site_attached_hydrogens
_atom_site_calc_flag
Pr1 Pr3+ 8 i -0.0129(2) -0.0129(2) 0.3634(1) 1. 0 d
Ni1 Ni2+ 4 a 0. 0. 0. 1. 0 d
O1 O2- 4 e 0.25 0.25 -0.0281(1) 1. 0 d
O2 O2- 4 a 0.75 0.25 0. 1. 0 d
O3 O2- 8 i 0.0497(2) 0.0497(2) 0.17835(9) 1. 0 d
loop_
_atom_type_symbol
_atom_type_oxidation_number
Pr3+ 3.000
Ni2+ 2.000
O2- -2.000
|
1008636.cif | #------------------------------------------------------------------------------
#$Date: 2016-12-27 17:03:18 +0200 (Tue, 27 Dec 2016) $
#$Revision: 189456 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/00/86/1008636.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_1008636
loop_
_publ_author_name
'Pernet, M.'
'Strobel, P.'
'Bonnet, B.'
'Bordet, P.'
'Chabre, Y.'
_publ_section_title
;
Structural and electrochemical study of lithium insertion into \g-Fe~2~O~3~
;
_journal_coden_ASTM SSIOD3
_journal_name_full 'Solid State Ionics'
_journal_page_first 259
_journal_page_last 265
_journal_paper_doi 10.1016/0167-2738(93)90415-Y
_journal_volume 66
_journal_year 1993
_chemical_formula_structural '(Li9.28 Fe21.34) O32'
_chemical_formula_sum 'Fe21.34 Li9.28 O32'
_chemical_name_systematic 'Lithium iron oxide (9.3/21.3/32)'
_space_group_IT_number 227
_symmetry_cell_setting cubic
_symmetry_space_group_name_Hall '-F 4vw 2vw 3'
_symmetry_space_group_name_H-M 'F d -3 m :2'
_cell_angle_alpha 90
_cell_angle_beta 90
_cell_angle_gamma 90
_cell_formula_units_Z 1
_cell_length_a 8.4325(8)
_cell_length_b 8.4325(1)
_cell_length_c 8.4325(1)
_cell_volume 599.6
_refine_ls_R_factor_all 0.0565
_cod_original_sg_symbol_H-M 'F d -3 m Z'
_cod_database_code 1008636
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
x,1/4-y,1/4-z
1/4-x,y,1/4-z
1/4-x,1/4-y,z
y,z,x
1/4-y,1/4-z,x
y,1/4-z,1/4-x
1/4-y,z,1/4-x
z,x,y
1/4-z,x,1/4-y
1/4-z,1/4-x,y
z,1/4-x,1/4-y
x,z,y
x,1/4-z,1/4-y
1/4-x,1/4-z,y
1/4-x,z,1/4-y
y,x,z
1/4-y,x,1/4-z
y,1/4-x,1/4-z
1/4-y,1/4-x,z
z,y,x
1/4-z,1/4-y,x
1/4-z,y,1/4-x
z,1/4-y,1/4-x
-x,-y,-z
-x,3/4+y,3/4+z
3/4+x,-y,3/4+z
3/4+x,3/4+y,-z
-y,-z,-x
3/4+y,3/4+z,-x
-y,3/4+z,3/4+x
3/4+y,-z,3/4+x
-z,-x,-y
3/4+z,-x,3/4+y
3/4+z,3/4+x,-y
-z,3/4+x,3/4+y
-x,-z,-y
-x,3/4+z,3/4+y
3/4+x,3/4+z,-y
3/4+x,-z,3/4+y
-y,-x,-z
3/4+y,-x,3/4+z
-y,3/4+x,3/4+z
3/4+y,3/4+x,-z
-z,-y,-x
3/4+z,3/4+y,-x
3/4+z,-y,3/4+x
-z,3/4+y,3/4+x
x,1/2+y,1/2+z
1/2+x,y,1/2+z
1/2+x,1/2+y,z
x,3/4-y,3/4-z
1/2+x,1/4-y,3/4-z
1/2+x,3/4-y,1/4-z
1/4-x,1/2+y,3/4-z
3/4-x,y,3/4-z
3/4-x,1/2+y,1/4-z
1/4-x,3/4-y,1/2+z
3/4-x,1/4-y,1/2+z
3/4-x,3/4-y,z
y,1/2+z,1/2+x
1/2+y,z,1/2+x
1/2+y,1/2+z,x
1/4-y,3/4-z,1/2+x
3/4-y,1/4-z,1/2+x
3/4-y,3/4-z,x
y,3/4-z,3/4-x
1/2+y,1/4-z,3/4-x
1/2+y,3/4-z,1/4-x
1/4-y,1/2+z,3/4-x
3/4-y,z,3/4-x
3/4-y,1/2+z,1/4-x
z,1/2+x,1/2+y
1/2+z,x,1/2+y
1/2+z,1/2+x,y
1/4-z,1/2+x,3/4-y
3/4-z,x,3/4-y
3/4-z,1/2+x,1/4-y
1/4-z,3/4-x,1/2+y
3/4-z,1/4-x,1/2+y
3/4-z,3/4-x,y
z,3/4-x,3/4-y
1/2+z,1/4-x,3/4-y
1/2+z,3/4-x,1/4-y
x,1/2+z,1/2+y
1/2+x,z,1/2+y
1/2+x,1/2+z,y
x,3/4-z,3/4-y
1/2+x,1/4-z,3/4-y
1/2+x,3/4-z,1/4-y
1/4-x,3/4-z,1/2+y
3/4-x,1/4-z,1/2+y
3/4-x,3/4-z,y
1/4-x,1/2+z,3/4-y
3/4-x,z,3/4-y
3/4-x,1/2+z,1/4-y
y,1/2+x,1/2+z
1/2+y,x,1/2+z
1/2+y,1/2+x,z
1/4-y,1/2+x,3/4-z
3/4-y,x,3/4-z
3/4-y,1/2+x,1/4-z
y,3/4-x,3/4-z
1/2+y,1/4-x,3/4-z
1/2+y,3/4-x,1/4-z
1/4-y,3/4-x,1/2+z
3/4-y,1/4-x,1/2+z
3/4-y,3/4-x,z
z,1/2+y,1/2+x
1/2+z,y,1/2+x
1/2+z,1/2+y,x
1/4-z,3/4-y,1/2+x
3/4-z,1/4-y,1/2+x
3/4-z,3/4-y,x
1/4-z,1/2+y,3/4-x
3/4-z,y,3/4-x
3/4-z,1/2+y,1/4-x
z,3/4-y,3/4-x
1/2+z,1/4-y,3/4-x
1/2+z,3/4-y,1/4-x
-x,1/2-y,1/2-z
1/2-x,-y,1/2-z
1/2-x,1/2-y,-z
-x,1/4+y,1/4+z
1/2-x,3/4+y,1/4+z
1/2-x,1/4+y,3/4+z
3/4+x,1/2-y,1/4+z
1/4+x,-y,1/4+z
1/4+x,1/2-y,3/4+z
3/4+x,1/4+y,1/2-z
1/4+x,3/4+y,1/2-z
1/4+x,1/4+y,-z
-y,1/2-z,1/2-x
1/2-y,-z,1/2-x
1/2-y,1/2-z,-x
3/4+y,1/4+z,1/2-x
1/4+y,3/4+z,1/2-x
1/4+y,1/4+z,-x
-y,1/4+z,1/4+x
1/2-y,3/4+z,1/4+x
1/2-y,1/4+z,3/4+x
3/4+y,1/2-z,1/4+x
1/4+y,-z,1/4+x
1/4+y,1/2-z,3/4+x
-z,1/2-x,1/2-y
1/2-z,-x,1/2-y
1/2-z,1/2-x,-y
3/4+z,1/2-x,1/4+y
1/4+z,-x,1/4+y
1/4+z,1/2-x,3/4+y
3/4+z,1/4+x,1/2-y
1/4+z,3/4+x,1/2-y
1/4+z,1/4+x,-y
-z,1/4+x,1/4+y
1/2-z,3/4+x,1/4+y
1/2-z,1/4+x,3/4+y
-x,1/2-z,1/2-y
1/2-x,-z,1/2-y
1/2-x,1/2-z,-y
-x,1/4+z,1/4+y
1/2-x,3/4+z,1/4+y
1/2-x,1/4+z,3/4+y
3/4+x,1/4+z,1/2-y
1/4+x,3/4+z,1/2-y
1/4+x,1/4+z,-y
3/4+x,1/2-z,1/4+y
1/4+x,-z,1/4+y
1/4+x,1/2-z,3/4+y
-y,1/2-x,1/2-z
1/2-y,-x,1/2-z
1/2-y,1/2-x,-z
3/4+y,1/2-x,1/4+z
1/4+y,-x,1/4+z
1/4+y,1/2-x,3/4+z
-y,1/4+x,1/4+z
1/2-y,3/4+x,1/4+z
1/2-y,1/4+x,3/4+z
3/4+y,1/4+x,1/2-z
1/4+y,3/4+x,1/2-z
1/4+y,1/4+x,-z
-z,1/2-y,1/2-x
1/2-z,-y,1/2-x
1/2-z,1/2-y,-x
3/4+z,1/4+y,1/2-x
1/4+z,3/4+y,1/2-x
1/4+z,1/4+y,-x
3/4+z,1/2-y,1/4+x
1/4+z,-y,1/4+x
1/4+z,1/2-y,3/4+x
-z,1/4+y,1/4+x
1/2-z,3/4+y,1/4+x
1/2-z,1/4+y,3/4+x
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_symmetry_multiplicity
_atom_site_Wyckoff_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
_atom_site_attached_hydrogens
_atom_site_calc_flag
Fe1 Fe3+ 16 d 0.5 0.5 0.5 0.894(2) 0 d
Li1 Li1+ 16 d 0.5 0.5 0.5 0.106(2) 0 d
Fe2 Fe3+ 16 c 0. 0. 0. 0.368(2) 0 d
Li2 Li1+ 16 c 0. 0. 0. 0.474 0 d
Fe3 Fe3+ 8 a 0.125 0.125 0.125 0.143 0 d
O3 O2- 32 e 0.2539(4) 0.2539(4) 0.2539(4) 1. 0 d
loop_
_atom_type_symbol
_atom_type_oxidation_number
Fe3+ 2.560
Li1+ 1.000
O2- -2.000
|
1008637.cif | #------------------------------------------------------------------------------
#$Date: 2016-12-27 17:03:18 +0200 (Tue, 27 Dec 2016) $
#$Revision: 189456 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/00/86/1008637.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_1008637
loop_
_publ_author_name
'Pernet, M.'
'Strobel, P.'
'Bonnet, B.'
'Bordet, P.'
'Chabre, Y.'
_publ_section_title
;
Structural and electrochemical study of lithium insertion into \g-Fe~2~O~3~
;
_journal_coden_ASTM SSIOD3
_journal_name_full 'Solid State Ionics'
_journal_page_first 259
_journal_page_last 265
_journal_paper_doi 10.1016/0167-2738(93)90415-Y
_journal_volume 66
_journal_year 1993
_chemical_formula_structural '(Li9.07 Fe21.33) O32'
_chemical_formula_sum 'Fe21.33 Li9.07 O32'
_chemical_name_systematic 'Lithium iron oxide (9.1/21.3/32)'
_space_group_IT_number 227
_symmetry_cell_setting cubic
_symmetry_space_group_name_Hall '-F 4vw 2vw 3'
_symmetry_space_group_name_H-M 'F d -3 m :2'
_cell_angle_alpha 90
_cell_angle_beta 90
_cell_angle_gamma 90
_cell_formula_units_Z 1
_cell_length_a 8.4328(8)
_cell_length_b 8.4328(1)
_cell_length_c 8.4328(1)
_cell_volume 599.7
_refine_ls_R_factor_all 0.0737
_cod_original_sg_symbol_H-M 'F d -3 m Z'
_cod_database_code 1008637
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
x,1/4-y,1/4-z
1/4-x,y,1/4-z
1/4-x,1/4-y,z
y,z,x
1/4-y,1/4-z,x
y,1/4-z,1/4-x
1/4-y,z,1/4-x
z,x,y
1/4-z,x,1/4-y
1/4-z,1/4-x,y
z,1/4-x,1/4-y
x,z,y
x,1/4-z,1/4-y
1/4-x,1/4-z,y
1/4-x,z,1/4-y
y,x,z
1/4-y,x,1/4-z
y,1/4-x,1/4-z
1/4-y,1/4-x,z
z,y,x
1/4-z,1/4-y,x
1/4-z,y,1/4-x
z,1/4-y,1/4-x
-x,-y,-z
-x,3/4+y,3/4+z
3/4+x,-y,3/4+z
3/4+x,3/4+y,-z
-y,-z,-x
3/4+y,3/4+z,-x
-y,3/4+z,3/4+x
3/4+y,-z,3/4+x
-z,-x,-y
3/4+z,-x,3/4+y
3/4+z,3/4+x,-y
-z,3/4+x,3/4+y
-x,-z,-y
-x,3/4+z,3/4+y
3/4+x,3/4+z,-y
3/4+x,-z,3/4+y
-y,-x,-z
3/4+y,-x,3/4+z
-y,3/4+x,3/4+z
3/4+y,3/4+x,-z
-z,-y,-x
3/4+z,3/4+y,-x
3/4+z,-y,3/4+x
-z,3/4+y,3/4+x
x,1/2+y,1/2+z
1/2+x,y,1/2+z
1/2+x,1/2+y,z
x,3/4-y,3/4-z
1/2+x,1/4-y,3/4-z
1/2+x,3/4-y,1/4-z
1/4-x,1/2+y,3/4-z
3/4-x,y,3/4-z
3/4-x,1/2+y,1/4-z
1/4-x,3/4-y,1/2+z
3/4-x,1/4-y,1/2+z
3/4-x,3/4-y,z
y,1/2+z,1/2+x
1/2+y,z,1/2+x
1/2+y,1/2+z,x
1/4-y,3/4-z,1/2+x
3/4-y,1/4-z,1/2+x
3/4-y,3/4-z,x
y,3/4-z,3/4-x
1/2+y,1/4-z,3/4-x
1/2+y,3/4-z,1/4-x
1/4-y,1/2+z,3/4-x
3/4-y,z,3/4-x
3/4-y,1/2+z,1/4-x
z,1/2+x,1/2+y
1/2+z,x,1/2+y
1/2+z,1/2+x,y
1/4-z,1/2+x,3/4-y
3/4-z,x,3/4-y
3/4-z,1/2+x,1/4-y
1/4-z,3/4-x,1/2+y
3/4-z,1/4-x,1/2+y
3/4-z,3/4-x,y
z,3/4-x,3/4-y
1/2+z,1/4-x,3/4-y
1/2+z,3/4-x,1/4-y
x,1/2+z,1/2+y
1/2+x,z,1/2+y
1/2+x,1/2+z,y
x,3/4-z,3/4-y
1/2+x,1/4-z,3/4-y
1/2+x,3/4-z,1/4-y
1/4-x,3/4-z,1/2+y
3/4-x,1/4-z,1/2+y
3/4-x,3/4-z,y
1/4-x,1/2+z,3/4-y
3/4-x,z,3/4-y
3/4-x,1/2+z,1/4-y
y,1/2+x,1/2+z
1/2+y,x,1/2+z
1/2+y,1/2+x,z
1/4-y,1/2+x,3/4-z
3/4-y,x,3/4-z
3/4-y,1/2+x,1/4-z
y,3/4-x,3/4-z
1/2+y,1/4-x,3/4-z
1/2+y,3/4-x,1/4-z
1/4-y,3/4-x,1/2+z
3/4-y,1/4-x,1/2+z
3/4-y,3/4-x,z
z,1/2+y,1/2+x
1/2+z,y,1/2+x
1/2+z,1/2+y,x
1/4-z,3/4-y,1/2+x
3/4-z,1/4-y,1/2+x
3/4-z,3/4-y,x
1/4-z,1/2+y,3/4-x
3/4-z,y,3/4-x
3/4-z,1/2+y,1/4-x
z,3/4-y,3/4-x
1/2+z,1/4-y,3/4-x
1/2+z,3/4-y,1/4-x
-x,1/2-y,1/2-z
1/2-x,-y,1/2-z
1/2-x,1/2-y,-z
-x,1/4+y,1/4+z
1/2-x,3/4+y,1/4+z
1/2-x,1/4+y,3/4+z
3/4+x,1/2-y,1/4+z
1/4+x,-y,1/4+z
1/4+x,1/2-y,3/4+z
3/4+x,1/4+y,1/2-z
1/4+x,3/4+y,1/2-z
1/4+x,1/4+y,-z
-y,1/2-z,1/2-x
1/2-y,-z,1/2-x
1/2-y,1/2-z,-x
3/4+y,1/4+z,1/2-x
1/4+y,3/4+z,1/2-x
1/4+y,1/4+z,-x
-y,1/4+z,1/4+x
1/2-y,3/4+z,1/4+x
1/2-y,1/4+z,3/4+x
3/4+y,1/2-z,1/4+x
1/4+y,-z,1/4+x
1/4+y,1/2-z,3/4+x
-z,1/2-x,1/2-y
1/2-z,-x,1/2-y
1/2-z,1/2-x,-y
3/4+z,1/2-x,1/4+y
1/4+z,-x,1/4+y
1/4+z,1/2-x,3/4+y
3/4+z,1/4+x,1/2-y
1/4+z,3/4+x,1/2-y
1/4+z,1/4+x,-y
-z,1/4+x,1/4+y
1/2-z,3/4+x,1/4+y
1/2-z,1/4+x,3/4+y
-x,1/2-z,1/2-y
1/2-x,-z,1/2-y
1/2-x,1/2-z,-y
-x,1/4+z,1/4+y
1/2-x,3/4+z,1/4+y
1/2-x,1/4+z,3/4+y
3/4+x,1/4+z,1/2-y
1/4+x,3/4+z,1/2-y
1/4+x,1/4+z,-y
3/4+x,1/2-z,1/4+y
1/4+x,-z,1/4+y
1/4+x,1/2-z,3/4+y
-y,1/2-x,1/2-z
1/2-y,-x,1/2-z
1/2-y,1/2-x,-z
3/4+y,1/2-x,1/4+z
1/4+y,-x,1/4+z
1/4+y,1/2-x,3/4+z
-y,1/4+x,1/4+z
1/2-y,3/4+x,1/4+z
1/2-y,1/4+x,3/4+z
3/4+y,1/4+x,1/2-z
1/4+y,3/4+x,1/2-z
1/4+y,1/4+x,-z
-z,1/2-y,1/2-x
1/2-z,-y,1/2-x
1/2-z,1/2-y,-x
3/4+z,1/4+y,1/2-x
1/4+z,3/4+y,1/2-x
1/4+z,1/4+y,-x
3/4+z,1/2-y,1/4+x
1/4+z,-y,1/4+x
1/4+z,1/2-y,3/4+x
-z,1/4+y,1/4+x
1/2-z,3/4+y,1/4+x
1/2-z,1/4+y,3/4+x
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_symmetry_multiplicity
_atom_site_Wyckoff_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
_atom_site_attached_hydrogens
_atom_site_calc_flag
Fe1 Fe3+ 16 d 0.5 0.5 0.5 0.919(4) 0 d
Li1 Li1+ 16 d 0.5 0.5 0.5 0.081(4) 0 d
Fe2 Fe3+ 16 c 0. 0. 0. 0.363(4) 0 d
Li2 Li1+ 16 c 0. 0. 0. 0.486 0 d
Fe3 Fe3+ 8 a 0.125 0.125 0.125 0.103 0 d
O3 O2- 32 e 0.2528(2) 0.2528(2) 0.2528(2) 1. 0 d
loop_
_atom_type_symbol
_atom_type_oxidation_number
Fe3+ 2.570
Li1+ 1.000
O2- -2.000
|
1008638.cif | #------------------------------------------------------------------------------
#$Date: 2015-01-27 21:58:39 +0200 (Tue, 27 Jan 2015) $
#$Revision: 130149 $
#$URL: svn://www.crystallography.net/cod/cif/1/00/86/1008638.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_1008638
loop_
_publ_author_name
'Amador, U'
'Moran, E'
'Alario-Franco, M A'
'Ibanez, J'
'Martin, J'
'Rey, T S'
_publ_section_title
;
On the oxidation-reduction of Ba~2~PrCu~3~O~y~ single crystals
;
_journal_coden_ASTM SSIOD3
_journal_name_full 'Solid State Ionics'
_journal_page_first 858
_journal_page_last 865
_journal_volume 63
_journal_year 1993
_chemical_formula_structural 'Ba2 Pr Cu3 O6.9'
_chemical_formula_sum 'Ba2 Cu3 O6.9 Pr'
_chemical_name_systematic
;
Barium praseodymium copper oxide (2/1/3/6.9)
;
_space_group_IT_number 123
_symmetry_cell_setting tetragonal
_symmetry_Int_Tables_number 123
_symmetry_space_group_name_Hall '-P 4 2'
_symmetry_space_group_name_H-M 'P 4/m m m'
_cell_angle_alpha 90
_cell_angle_beta 90
_cell_angle_gamma 90
_cell_formula_units_Z 1
_cell_length_a 3.8984(3)
_cell_length_b 3.8984(3)
_cell_length_c 11.613(1)
_cell_volume 176.5
_refine_ls_R_factor_all 0.0372
_cod_database_code 1008638
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
-x,-y,z
-x,y,z
x,-y,z
-y,x,z
y,-x,z
y,x,z
-y,-x,z
-x,-y,-z
x,y,-z
x,-y,-z
-x,y,-z
y,-x,-z
-y,x,-z
-y,-x,-z
y,x,-z
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_symmetry_multiplicity
_atom_site_Wyckoff_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
_atom_site_attached_hydrogens
_atom_site_calc_flag
Cu1 Cu2+ 1 a 0. 0. 0. 1. 0 d
Cu2 Cu2+ 2 g 0. 0. 0.3512(2) 1. 0 d
Pr1 Pr3+ 1 d 0.5 0.5 0.5 1. 0 d
Ba1 Ba2+ 2 h 0. 0. 0.1797(2) 1. 0 d
O1 O2- 2 g 0. 0. 0.160(4) 1. 0 d
O2 O2- 4 i 0. 0.5 0.371(1) 1. 0 d
O3 O2- 2 f 0. 0.5 0. 0.45(4) 0 d
loop_
_atom_type_symbol
_atom_type_oxidation_number
Cu2+ 2.267
Pr3+ 3.000
Ba2+ 2.000
O2- -2.000
|
1008639.cif | #------------------------------------------------------------------------------
#$Date: 2015-01-27 21:58:39 +0200 (Tue, 27 Jan 2015) $
#$Revision: 130149 $
#$URL: svn://www.crystallography.net/cod/cif/1/00/86/1008639.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_1008639
loop_
_publ_author_name
'Amador, U'
'Moran, E'
'Alario-Franco, M A'
'Ibanez, J'
'Martin, J'
'Rey, T S'
_publ_section_title
;
On the oxidation-reduction of Ba~2~PrCu~3~O~y~ single crystals
;
_journal_coden_ASTM SSIOD3
_journal_name_full 'Solid State Ionics'
_journal_page_first 858
_journal_page_last 865
_journal_volume 63
_journal_year 1993
_chemical_formula_structural 'Ba2 Pr Cu3 O6.98'
_chemical_formula_sum 'Ba2 Cu3 O6.98 Pr'
_chemical_name_systematic
;
Barium praseodymium copper oxide (2/1/3/6.98)
;
_space_group_IT_number 123
_symmetry_cell_setting tetragonal
_symmetry_Int_Tables_number 123
_symmetry_space_group_name_Hall '-P 4 2'
_symmetry_space_group_name_H-M 'P 4/m m m'
_cell_angle_alpha 90
_cell_angle_beta 90
_cell_angle_gamma 90
_cell_formula_units_Z 1
_cell_length_a 3.8918(2)
_cell_length_b 3.8918(2)
_cell_length_c 11.6484(8)
_cell_volume 176.4
_refine_ls_R_factor_all 0.0394
_cod_database_code 1008639
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
-x,-y,z
-x,y,z
x,-y,z
-y,x,z
y,-x,z
y,x,z
-y,-x,z
-x,-y,-z
x,y,-z
x,-y,-z
-x,y,-z
y,-x,-z
-y,x,-z
-y,-x,-z
y,x,-z
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_symmetry_multiplicity
_atom_site_Wyckoff_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
_atom_site_attached_hydrogens
_atom_site_calc_flag
Cu1 Cu2+ 1 a 0. 0. 0. 1. 0 d
Cu2 Cu2+ 2 g 0. 0. 0.3501(2) 1. 0 d
Pr1 Pr3+ 1 d 0.5 0.5 0.5 1. 0 d
Ba1 Ba2+ 2 h 0. 0. 0.1849(1) 1. 0 d
O1 O2- 2 g 0. 0. 0.156(2) 1. 0 d
O2 O2- 4 i 0. 0.5 0.3676(8) 1. 0 d
O3 O2- 2 f 0. 0.5 0. 0.492(1) 0 d
loop_
_atom_type_symbol
_atom_type_oxidation_number
Cu2+ 2.320
Pr3+ 3.000
Ba2+ 2.000
O2- -2.000
|
1008640.cif | #------------------------------------------------------------------------------
#$Date: 2015-01-27 21:58:39 +0200 (Tue, 27 Jan 2015) $
#$Revision: 130149 $
#$URL: svn://www.crystallography.net/cod/cif/1/00/86/1008640.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_1008640
loop_
_publ_author_name
'Amador, U'
'Moran, E'
'Alario-Franco, M A'
'Ibanez, J'
'Martin, J'
'Rey, T S'
_publ_section_title
;
On the oxidation-reduction of Ba~2~PrCu~3~O~y~ single crystals
;
_journal_coden_ASTM SSIOD3
_journal_name_full 'Solid State Ionics'
_journal_page_first 858
_journal_page_last 865
_journal_volume 63
_journal_year 1993
_chemical_formula_structural 'Ba2 Pr Cu3 O7.5'
_chemical_formula_sum 'Ba2 Cu3 O7.5 Pr'
_chemical_name_systematic
;
Barium praseodymium copper oxide (2/1/3/7.5)
;
_space_group_IT_number 123
_symmetry_cell_setting tetragonal
_symmetry_Int_Tables_number 123
_symmetry_space_group_name_Hall '-P 4 2'
_symmetry_space_group_name_H-M 'P 4/m m m'
_cell_angle_alpha 90
_cell_angle_beta 90
_cell_angle_gamma 90
_cell_formula_units_Z 1
_cell_length_a 3.9048(3)
_cell_length_b 3.9048(3)
_cell_length_c 11.648(1)
_cell_volume 177.6
_refine_ls_R_factor_all 0.0377
_cod_database_code 1008640
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
-x,-y,z
-x,y,z
x,-y,z
-y,x,z
y,-x,z
y,x,z
-y,-x,z
-x,-y,-z
x,y,-z
x,-y,-z
-x,y,-z
y,-x,-z
-y,x,-z
-y,-x,-z
y,x,-z
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_symmetry_multiplicity
_atom_site_Wyckoff_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
_atom_site_attached_hydrogens
_atom_site_calc_flag
Cu1 Cu3+ 1 a 0. 0. 0. 1. 0 d
Cu2 Cu3+ 2 g 0. 0. 0.343(4) 1. 0 d
Pr1 Pr3+ 1 d 0.5 0.5 0.5 1. 0 d
Ba1 Ba2+ 2 h 0. 0. 0.172(2) 1. 0 d
O1 O2- 2 g 0. 0. 0.141(8) 1. 0 d
O2 O2- 4 i 0. 0.5 0.382(5) 1. 0 d
O3 O2- 2 f 0. 0.5 0. 0.75 0 d
loop_
_atom_type_symbol
_atom_type_oxidation_number
Cu3+ 2.667
Pr3+ 3.000
Ba2+ 2.000
O2- -2.000
|
1008641.cif | #------------------------------------------------------------------------------
#$Date: 2016-02-18 17:37:37 +0200 (Thu, 18 Feb 2016) $
#$Revision: 176729 $
#$URL: svn://www.crystallography.net/cod/cif/1/00/86/1008641.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_1008641
loop_
_publ_author_name
'Long, G J'
'Marasinghe, G K'
'Mishra, S'
'Pringle, O A'
'Grandjean, F'
'Buschow, K H J'
'Middleton, D P'
'Yelon, W B'
'Pourarian, F'
'Isnard, O'
_publ_section_title
;
A neutron diffraction and Moessbauer effect study of the Nd~2~Fe~17-
x~Si~x~ solid solutions
;
_journal_coden_ASTM SSCOA4
_journal_issue 10
_journal_name_full 'Solid State Communications'
_journal_page_first 761
_journal_page_last 764
_journal_paper_doi 10.1016/0038-1098(93)90872-K
_journal_volume 88
_journal_year 1993
_chemical_formula_structural 'Nd2 Fe12.91 Si4.09'
_chemical_formula_sum 'Fe12.91 Nd2 Si4.09'
_chemical_name_systematic 'Niobium iron silicide (2/12.9/4.1)'
_space_group_IT_number 166
_symmetry_cell_setting trigonal
_symmetry_space_group_name_Hall '-R 3 2"'
_symmetry_space_group_name_H-M 'R -3 m :H'
_cell_angle_alpha 90
_cell_angle_beta 90
_cell_angle_gamma 120
_cell_formula_units_Z 3
_cell_length_a 8.5325
_cell_length_b 8.5325
_cell_length_c 12.4554
_cell_volume 785.3
_cod_original_sg_symbol_H-M 'R -3 m H'
_cod_database_code 1008641
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
-y,x-y,z
y-x,-x,z
-y,-x,z
x,x-y,z
y-x,y,z
-x,-y,-z
y,y-x,-z
x-y,x,-z
y,x,-z
-x,y-x,-z
x-y,-y,-z
1/3+x,2/3+y,2/3+z
2/3+x,1/3+y,1/3+z
1/3-y,2/3+x-y,2/3+z
2/3-y,1/3+x-y,1/3+z
1/3-x+y,2/3-x,2/3+z
2/3-x+y,1/3-x,1/3+z
1/3-y,2/3-x,2/3+z
2/3-y,1/3-x,1/3+z
1/3+x,2/3+x-y,2/3+z
2/3+x,1/3+x-y,1/3+z
1/3-x+y,2/3+y,2/3+z
2/3-x+y,1/3+y,1/3+z
1/3-x,2/3-y,2/3-z
2/3-x,1/3-y,1/3-z
1/3+y,2/3-x+y,2/3-z
2/3+y,1/3-x+y,1/3-z
1/3+x-y,2/3+x,2/3-z
2/3+x-y,1/3+x,1/3-z
1/3+y,2/3+x,2/3-z
2/3+y,1/3+x,1/3-z
1/3-x,2/3-x+y,2/3-z
2/3-x,1/3-x+y,1/3-z
1/3+x-y,2/3-y,2/3-z
2/3+x-y,1/3-y,1/3-z
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_symmetry_multiplicity
_atom_site_Wyckoff_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
_atom_site_attached_hydrogens
_atom_site_calc_flag
Nd1 Nd0 6 c 0. 0. 0.3419(3) 1. 0 d
Fe1 Fe0 6 c 0. 0. 0.0961(2) 1. 0 d
Fe2 Fe0 9 d 0.5 0. 0.5 0.848 0 d
Fe3 Fe0 18 f 0.2918(2) 0. 0. 0.792 0 d
Fe4 Fe0 18 f 0.5015(1) 0.4985(1) 0.1579(2) 0.602 0 d
Si1 Si0 9 d 0.5 0. 0.5 0.152 0 d
Si2 Si0 18 f 0.2918(2) 0. 0. 0.208 0 d
Si3 Si0 18 f 0.5015(1) 0.4985(1) 0.1579(2) 0.398 0 d
loop_
_atom_type_symbol
_atom_type_oxidation_number
Nd0 0.000
Fe0 0.000
Si0 0.000
|
1008642.cif | #------------------------------------------------------------------------------
#$Date: 2015-01-27 21:58:39 +0200 (Tue, 27 Jan 2015) $
#$Revision: 130149 $
#$URL: svn://www.crystallography.net/cod/cif/1/00/86/1008642.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_1008642
loop_
_publ_author_name
'Revel, R'
'Tomey, E'
'Soubeyroux, J L'
'Fruchart, D'
'Jacobs, T H'
'Buschow, K H J'
_publ_section_title
;
Crystal structure and magnetic properties of the ternary compound
YFe~8.6~Ti~1.1~ and its hydride
;
_journal_coden_ASTM JALCEU
_journal_name_full 'Journal of Alloys Compd.'
_journal_page_first 57
_journal_page_last 61
_journal_paper_doi 10.1016/0925-8388(93)90517-Q
_journal_volume 202
_journal_year 1993
_chemical_formula_structural 'Y2 Fe17.17 Ti2.28 D2.35'
_chemical_formula_sum 'D2.35 Fe17.17 Ti2.28 Y2'
_chemical_name_systematic
;
Yttrium iron titanium deuteride (2/17.2/2.3/2.4)
;
_space_group_IT_number 127
_symmetry_cell_setting tetragonal
_symmetry_Int_Tables_number 127
_symmetry_space_group_name_Hall '-P 4 2ab'
_symmetry_space_group_name_H-M 'P 4/m b m'
_cell_angle_alpha 90
_cell_angle_beta 90
_cell_angle_gamma 90
_cell_formula_units_Z 1
_cell_length_a 8.276(1)
_cell_length_b 8.276(1)
_cell_length_c 4.820(1)
_cell_volume 330.1
_cod_database_code 1008642
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
-x,-y,z
1/2+x,1/2-y,z
1/2-x,1/2+y,z
-y,x,z
y,-x,z
1/2+y,1/2+x,z
1/2-y,1/2-x,z
-x,-y,-z
x,y,-z
1/2-x,1/2+y,-z
1/2+x,1/2-y,-z
y,-x,-z
-y,x,-z
1/2-y,1/2-x,-z
1/2+y,1/2+x,-z
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_symmetry_multiplicity
_atom_site_Wyckoff_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
_atom_site_attached_hydrogens
_atom_site_calc_flag
Y1 Y0 2 a 0. 0. 0. 1. 0 d
Fe1 Fe0 8 j 0.2120(5) 0.0664(5) 0.5 0.956 0 d
Fe2 Fe0 8 k 0.3235(4) 0.8235(4) 0.25 0.95 0 d
Ti1 Ti0 4 g 0.134(3) 0.634(3) 0. 0.572 0 d
Fe3 Fe0 2 c 0. 0.5 0.5 0.96 0 d
D1 D0 4 g 0.289(8) -0.211(8) 0. 0.108(20) 0 d
D2 D0 2 b 0. 0. 0.5 0.960(24) 0 d
loop_
_atom_type_symbol
_atom_type_oxidation_number
Y0 0.000
Fe0 0.000
Ti0 0.000
D0 0.000
|
1008643.cif | #------------------------------------------------------------------------------
#$Date: 2015-01-27 21:58:39 +0200 (Tue, 27 Jan 2015) $
#$Revision: 130149 $
#$URL: svn://www.crystallography.net/cod/cif/1/00/86/1008643.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_1008643
loop_
_publ_author_name
'Demourgues, A'
'Wattiaux, A'
'Grenier, J C'
'Pouchard, M'
'Soubeyroux, J L'
'Dance, J M'
'Hagenmuller, P'
_publ_section_title
;
Electrochemical preparation and structural characterization of
La~2~NiO~4+d~ phases (0<d<0.25)
;
_journal_coden_ASTM JSSCBI
_journal_name_full 'Journal of Solid State Chemistry'
_journal_page_first 458
_journal_page_last 468
_journal_paper_doi 10.1006/jssc.1993.1238
_journal_volume 105
_journal_year 1993
_chemical_formula_structural 'La2 Ni O4.24'
_chemical_formula_sum 'La2 Ni O4.24'
_chemical_name_systematic 'Lanthanum nickel oxide (2/1/4.2)'
_space_group_IT_number 69
_symmetry_cell_setting orthorhombic
_symmetry_Int_Tables_number 69
_symmetry_space_group_name_Hall '-F 2 2'
_symmetry_space_group_name_H-M 'F m m m'
_cell_angle_alpha 90
_cell_angle_beta 90
_cell_angle_gamma 90
_cell_formula_units_Z 4
_cell_length_a 5.4644(1)
_cell_length_b 5.4570(1)
_cell_length_c 12.7035(2)
_cell_volume 378.8
_refine_ls_R_factor_all 0.045
_cod_database_code 1008643
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
x,-y,-z
-x,y,-z
-x,-y,z
-x,-y,-z
-x,y,z
x,-y,z
x,y,-z
x,1/2+y,1/2+z
1/2+x,y,1/2+z
1/2+x,1/2+y,z
x,1/2-y,1/2-z
1/2+x,-y,1/2-z
1/2+x,1/2-y,-z
-x,1/2+y,1/2-z
1/2-x,y,1/2-z
1/2-x,1/2+y,-z
-x,1/2-y,1/2+z
1/2-x,-y,1/2+z
1/2-x,1/2-y,z
-x,1/2-y,1/2-z
1/2-x,-y,1/2-z
1/2-x,1/2-y,-z
-x,1/2+y,1/2+z
1/2-x,y,1/2+z
1/2-x,1/2+y,z
x,1/2-y,1/2+z
1/2+x,-y,1/2+z
1/2+x,1/2-y,z
x,1/2+y,1/2-z
1/2+x,y,1/2-z
1/2+x,1/2+y,-z
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_symmetry_multiplicity
_atom_site_Wyckoff_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
_atom_site_attached_hydrogens
_atom_site_calc_flag
La1 La3+ 8 i 0. 0. 0.3606(1) 1. 0 d
Ni1 Ni2+ 4 a 0. 0. 0. 1. 0 d
O1 O2- 8 e 0.25 0.25 0. 1. 0 d
O2 O2- 8 i 0. 0. 0.1765(4) 0.515(5) 0 d
O3 O2- 32 p -0.073(2) -0.053(2) 0.1683(6) 0.1212(12) 0 d
O4 O2- 16 j 0.25 0.25 0.246(8) 0.060(3) 0 d
loop_
_atom_type_symbol
_atom_type_oxidation_number
La3+ 3.000
Ni2+ 2.480
O2- -2.000
|
1008644.cif | #------------------------------------------------------------------------------
#$Date: 2015-01-27 21:58:39 +0200 (Tue, 27 Jan 2015) $
#$Revision: 130149 $
#$URL: svn://www.crystallography.net/cod/cif/1/00/86/1008644.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_1008644
loop_
_publ_author_name
'Bordet, P'
'Chaillout, C'
'Marezio, M'
'Huang, Q'
'Santoro, A'
'Cheong, S-W'
'Takagi, H'
'Oglesby, C S'
'Batlogg, B'
_publ_section_title
;
Structural aspects of the crystallographic-magnetic transition in
LaVO~3~ around 140 K
;
_journal_coden_ASTM JSSCBI
_journal_name_full 'Journal of Solid State Chemistry'
_journal_page_first 253
_journal_page_last 270
_journal_paper_doi 10.1006/jssc.1993.1285
_journal_volume 106
_journal_year 1993
_chemical_formula_structural 'La (V O3)'
_chemical_formula_sum 'La O3 V'
_chemical_name_systematic 'Lanthanum vanadate(III)'
_space_group_IT_number 62
_symmetry_cell_setting orthorhombic
_symmetry_Int_Tables_number 62
_symmetry_space_group_name_Hall '-P 2ac 2n'
_symmetry_space_group_name_H-M 'P n m a'
_cell_angle_alpha 90
_cell_angle_beta 90
_cell_angle_gamma 90
_cell_formula_units_Z 4
_cell_length_a 5.55548(4)
_cell_length_b 7.84868(6)
_cell_length_c 5.55349(5)
_cell_volume 242.1
_refine_ls_R_factor_all 0.04
_cod_database_code 1008644
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
1/2+x,1/2-y,1/2-z
-x,1/2+y,-z
1/2-x,-y,1/2+z
-x,-y,-z
1/2-x,1/2+y,1/2+z
x,1/2-y,z
1/2+x,y,1/2-z
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_symmetry_multiplicity
_atom_site_Wyckoff_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
_atom_site_attached_hydrogens
_atom_site_calc_flag
La1 La3+ 4 c 0.0295(4) 0.25 0.9951(8) 1. 0 d
V1 V3+ 4 b 0.5 0. 0. 1. 0 d
O1 O2- 4 c 0.4880(6) 0.25 0.0707(10) 1. 0 d
O2 O2- 8 d 0.2831(6) 0.0387(4) 0.7168(6) 1. 0 d
loop_
_atom_type_symbol
_atom_type_oxidation_number
La3+ 3.000
V3+ 3.000
O2- -2.000
|
1008645.cif | #------------------------------------------------------------------------------
#$Date: 2015-01-27 21:58:39 +0200 (Tue, 27 Jan 2015) $
#$Revision: 130149 $
#$URL: svn://www.crystallography.net/cod/cif/1/00/86/1008645.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_1008645
loop_
_publ_author_name
'Bordet, P'
'Chaillout, C'
'Marezio, M'
'Huang, Q'
'Santoro, A'
'Cheong, S-W'
'Takagi, H'
'Oglesby, C S'
'Batlogg, B'
_publ_section_title
;
Structural aspects of the crystallographic-magnetic transition in
LaVO~3~ around 140 K
;
_journal_coden_ASTM JSSCBI
_journal_name_full 'Journal of Solid State Chemistry'
_journal_page_first 253
_journal_page_last 270
_journal_paper_doi 10.1006/jssc.1993.1285
_journal_volume 106
_journal_year 1993
_chemical_formula_structural 'La (V O3)'
_chemical_formula_sum 'La O3 V'
_chemical_name_systematic 'Lanthanum vanadate(III)'
_space_group_IT_number 62
_symmetry_cell_setting orthorhombic
_symmetry_Int_Tables_number 62
_symmetry_space_group_name_Hall '-P 2ac 2n'
_symmetry_space_group_name_H-M 'P n m a'
_cell_angle_alpha 90
_cell_angle_beta 90
_cell_angle_gamma 90
_cell_formula_units_Z 4
_cell_length_a 5.55810(4)
_cell_length_b 7.83421(6)
_cell_length_c 5.54862(5)
_cell_volume 241.6
_refine_ls_R_factor_all 0.039
_cod_database_code 1008645
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
1/2+x,1/2-y,1/2-z
-x,1/2+y,-z
1/2-x,-y,1/2+z
-x,-y,-z
1/2-x,1/2+y,1/2+z
x,1/2-y,z
1/2+x,y,1/2-z
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_symmetry_multiplicity
_atom_site_Wyckoff_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
_atom_site_attached_hydrogens
_atom_site_calc_flag
La1 La3+ 4 c 0.0318(3) 0.25 0.9954(7) 1. 0 d
V1 V3+ 4 b 0.5 0. 0. 1. 0 d
O1 O2- 4 c 0.4876(5) 0.25 0.0724(9) 1. 0 d
O2 O2- 8 d 0.2848(6) 0.0392(3) 0.7168(6) 1. 0 d
loop_
_atom_type_symbol
_atom_type_oxidation_number
La3+ 3.000
V3+ 3.000
O2- -2.000
|
1008646.cif | #------------------------------------------------------------------------------
#$Date: 2015-01-27 21:58:39 +0200 (Tue, 27 Jan 2015) $
#$Revision: 130149 $
#$URL: svn://www.crystallography.net/cod/cif/1/00/86/1008646.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_1008646
loop_
_publ_author_name
'Bordet, P'
'Chaillout, C'
'Marezio, M'
'Huang, Q'
'Santoro, A'
'Cheong, S-W'
'Takagi, H'
'Oglesby, C S'
'Batlogg, B'
_publ_section_title
;
Structural aspects of the crystallographic-magnetic transition in
LaVO~3~ around 140 K
;
_journal_coden_ASTM JSSCBI
_journal_name_full 'Journal of Solid State Chemistry'
_journal_page_first 253
_journal_page_last 270
_journal_paper_doi 10.1006/jssc.1993.1285
_journal_volume 106
_journal_year 1993
_chemical_formula_structural 'La (V O3)'
_chemical_formula_sum 'La O3 V'
_chemical_name_systematic 'Lanthanum vanadate(III)'
_space_group_IT_number 14
_symmetry_cell_setting monoclinic
_symmetry_Int_Tables_number 14
_symmetry_space_group_name_Hall '-P 2ac'
_symmetry_space_group_name_H-M 'P 1 1 21/a'
_cell_angle_alpha 90
_cell_angle_beta 90
_cell_angle_gamma 90.1250(4)
_cell_formula_units_Z 4
_cell_length_a 5.59360(4)
_cell_length_b 7.75951(5)
_cell_length_c 5.56490(3)
_cell_volume 241.5
_refine_ls_R_factor_all 0.046
_cod_database_code 1008646
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
1/2-x,-y,1/2+z
-x,-y,-z
1/2+x,y,1/2-z
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_symmetry_multiplicity
_atom_site_Wyckoff_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
_atom_site_attached_hydrogens
_atom_site_calc_flag
La1 La3+ 4 e 0.0334(3) 0.25 0.9924(4) 1. 0 d
V1 V3+ 2 c 0.5 0. 0. 1. 0 d
V2 V3+ 2 d 0. 0.5 0.5 1. 0 d
O1 O2- 4 e 0.4885(5) 0.25 0.0716(4) 1. 0 d
O2 O2- 4 e 0.2789(9) 0.0377(9) 0.7134(17) 1. 0 d
O3 O2- 4 e 0.7119(10) 0.5391(10) 0.2792(17) 1. 0 d
loop_
_atom_type_symbol
_atom_type_oxidation_number
La3+ 3.000
V3+ 3.000
O2- -2.000
|
1008647.cif | #------------------------------------------------------------------------------
#$Date: 2015-01-27 21:58:39 +0200 (Tue, 27 Jan 2015) $
#$Revision: 130149 $
#$URL: svn://www.crystallography.net/cod/cif/1/00/86/1008647.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_1008647
loop_
_publ_author_name
'Bordet, P'
'Chaillout, C'
'Marezio, M'
'Huang, Q'
'Santoro, A'
'Cheong, S-W'
'Takagi, H'
'Oglesby, C S'
'Batlogg, B'
_publ_section_title
;
Structural aspects of the crystallographic-magnetic transition in
LaVO~3~ around 140 K
;
_journal_coden_ASTM JSSCBI
_journal_name_full 'Journal of Solid State Chemistry'
_journal_page_first 253
_journal_page_last 270
_journal_paper_doi 10.1006/jssc.1993.1285
_journal_volume 106
_journal_year 1993
_chemical_formula_structural 'La (V O3)'
_chemical_formula_sum 'La O3 V'
_chemical_name_systematic 'Lanthanum vanadate(III)'
_space_group_IT_number 14
_symmetry_cell_setting monoclinic
_symmetry_Int_Tables_number 14
_symmetry_space_group_name_Hall '-P 2ac'
_symmetry_space_group_name_H-M 'P 1 1 21/a'
_cell_angle_alpha 90
_cell_angle_beta 90
_cell_angle_gamma 90.129(6)
_cell_formula_units_Z 4
_cell_length_a 5.5917(3)
_cell_length_b 7.7516(4)
_cell_length_c 5.5623(3)
_cell_volume 241.1
_refine_ls_R_factor_all 0.054
_cod_database_code 1008647
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
1/2-x,-y,1/2+z
-x,-y,-z
1/2+x,y,1/2-z
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_symmetry_multiplicity
_atom_site_Wyckoff_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
_atom_site_attached_hydrogens
_atom_site_calc_flag
La1 La3+ 4 e 0.0341(5) 0.25 0.9917(5) 1. 0 d
V1 V3+ 2 c 0.5 0. 0. 1. 0 d
V2 V3+ 2 d 0. 0.5 0.5 1. 0 d
O1 O2- 4 e 0.4900(7) 0.25 0.0710(6) 1. 0 d
O2 O2- 4 e 0.2776(12) 0.0381(13) 0.7144(25) 1. 0 d
O3 O2- 4 e 0.7104(13) 0.5389(13) 0.2833(24) 1. 0 d
loop_
_atom_type_symbol
_atom_type_oxidation_number
La3+ 3.000
V3+ 3.000
O2- -2.000
|
1008648.cif | #------------------------------------------------------------------------------
#$Date: 2018-07-07 04:59:37 +0300 (Sat, 07 Jul 2018) $
#$Revision: 208902 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/00/86/1008648.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_1008648
loop_
_publ_author_name
'Gotor, F J'
'Odier, P'
'Gervais, M'
'Choisnet, J'
'Monod, Ph'
_publ_section_title
;
Synthesis of YBa~2~Cu~3~O~7-x~ by sol-gel route. Formation of YBaCuO
oxycarbonate intermediate
;
_journal_coden_ASTM PHYCE6
_journal_name_full 'Physica C (Amsterdam) (152,1988-)'
_journal_page_first 429
_journal_page_last 436
_journal_paper_doi 10.1016/0921-4534(93)90046-S
_journal_volume 218
_journal_year 1993
_chemical_formula_structural 'Y Ba2 Cu2.95 (C O3)0.35 O6.6'
_chemical_formula_sum 'C0.35 Ba2 Cu2.95 O7.65 Y'
_chemical_name_systematic
;
Yttrium barium copper carbonate oxide (1/2/2.95/0.35/6.6)
;
_space_group_IT_number 123
_symmetry_cell_setting tetragonal
_symmetry_Int_Tables_number 123
_symmetry_space_group_name_Hall '-P 4 2'
_symmetry_space_group_name_H-M 'P 4/m m m'
_cell_angle_alpha 90
_cell_angle_beta 90
_cell_angle_gamma 90
_cell_formula_units_Z 1
_cell_length_a 3.8706(4)
_cell_length_b 3.8706(4)
_cell_length_c 11.612(1)
_cell_volume 174.0
_refine_ls_R_factor_all 0.055
_cod_duplicate_entry 1001578
_cod_depositor_comments
;
Correcting the summary chemical formula by changing it from
'Ba2 Cu2.95 O7.65 Y' to 'C0.35 Ba2 Cu2.95 O7.65 Y'.
Antanas Vaitkus,
2018-07-07
;
_cod_database_code 1008648
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
-x,-y,z
-x,y,z
x,-y,z
-y,x,z
y,-x,z
y,x,z
-y,-x,z
-x,-y,-z
x,y,-z
x,-y,-z
-x,y,-z
y,-x,-z
-y,x,-z
-y,-x,-z
y,x,-z
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_symmetry_multiplicity
_atom_site_Wyckoff_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
_atom_site_attached_hydrogens
_atom_site_calc_flag
Y1 Y3+ 1 d 0.5 0.5 0.5 1. 0 d
Ba1 Ba2+ 2 h 0.5 0.5 0.1829 1. 0 d
Cu1 Cu2+ 1 a 0. 0. 0. 0.55 0 d
Cu2 Cu2+ 4 j 0.0365 0.0365 0. 0.1 0 d
Cu3 Cu2+ 2 g 0. 0. 0.3535 1. 0 d
O1 O2- 2 f 0. 0.5 0. 0.3 0 d
O2 O2- 2 g 0. 0. 0.154 1. 0 d
O3 O2- 4 i 0. 0.5 0.374 1. 0 d
C1 C4+ 1 c 0.5 0.5 0. 0.35 0 d
O4 O2- 8 p 0.202 0.337 0. 0.13 0 d
loop_
_atom_type_symbol
_atom_type_oxidation_number
Y3+ 3.000
Ba2+ 2.000
Cu2+ 2.330
O2- -2.000
C4+ 4.000
|
1008649.cif | #------------------------------------------------------------------------------
#$Date: 2015-01-27 21:58:39 +0200 (Tue, 27 Jan 2015) $
#$Revision: 130149 $
#$URL: svn://www.crystallography.net/cod/cif/1/00/86/1008649.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_1008649
loop_
_publ_author_name
'Sullivan, J D'
'Bordet, P'
'Marezio, M'
'Takenaka, K'
'Uchida, S'
_publ_section_title
;
Electron-density Fourier maps of an untwinned YBa~2~Cu~3~O~6.877~
single crystal by x-ray-diffraction data
;
_journal_coden_ASTM PRBMDO
_journal_issue 14
_journal_name_full
;
Physical Review, Serie 3. B - Condensed Matter (18,1978-)
;
_journal_page_first 10638
_journal_page_last 10641
_journal_paper_doi 10.1103/PhysRevB.48.10638
_journal_volume 48
_journal_year 1993
_chemical_formula_structural 'Y Ba2 Cu3 O6.877'
_chemical_formula_sum 'Ba2 Cu3 O6.877 Y'
_chemical_name_systematic 'Yttrium barium copper oxide (1/2/3/6.9)'
_space_group_IT_number 47
_symmetry_cell_setting orthorhombic
_symmetry_Int_Tables_number 47
_symmetry_space_group_name_Hall '-P 2 2'
_symmetry_space_group_name_H-M 'P m m m'
_cell_angle_alpha 90
_cell_angle_beta 90
_cell_angle_gamma 90
_cell_formula_units_Z 1
_cell_length_a 3.8184(3)
_cell_length_b 3.8857(2)
_cell_length_c 11.701(1)
_cell_volume 173.6
_refine_ls_R_factor_all 0.035
_cod_database_code 1008649
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
-x,-y,z
x,-y,-z
-x,y,-z
-x,-y,-z
x,y,-z
-x,y,z
x,-y,z
loop_
_atom_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_12
_atom_site_aniso_U_13
_atom_site_aniso_U_22
_atom_site_aniso_U_23
_atom_site_aniso_U_33
Y1 0.00479(5) 0. 0. 0.00526(5) 0. 0.00610(6)
Ba1 0.00879(3) 0. 0. 0.00744(2) 0. 0.00889(3)
Cu1 0.00818(9) 0. 0. 0.00751(8) 0. 0.00554(8)
Cu2 0.00454(5) 0. 0. 0.00493(4) 0. 0.00929(7)
O1 0.0121(3) 0. 0. 0.0131(3) 0. 0.0082(3)
O2 0.0051(3) 0. 0. 0.0082(3) 0. 0.0125(4)
O3 0.0074(3) 0. 0. 0.0053(3) 0. 0.0101(3)
O4 0.027(1) 0. 0. 0.0105(6) 0. 0.0131(8)
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_symmetry_multiplicity
_atom_site_Wyckoff_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
_atom_site_attached_hydrogens
_atom_site_calc_flag
Y1 Y3+ 1 h 0.5 0.5 0.5 1. 0 d
Ba1 Ba2+ 2 t 0.5 0.5 0.185580(7) 1. 0 d
Cu1 Cu2+ 1 a 0. 0. 0. 1. 0 d
Cu2 Cu2+ 2 q 0. 0. 0.35588(1) 1. 0 d
O1 O2- 2 q 0. 0. 0.1580(1) 1. 0 d
O2 O2- 2 s 0.5 0. 0.37877(9) 1. 0 d
O3 O2- 2 r 0. 0.5 0.37792(9) 1. 0 d
O4 O2- 1 e 0. 0.5 0. 0.877(8) 0 d
loop_
_atom_type_symbol
_atom_type_oxidation_number
Y3+ 3.000
Ba2+ 2.000
Cu2+ 2.250
O2- -2.000
|
1008650.cif | #------------------------------------------------------------------------------
#$Date: 2015-01-27 21:58:39 +0200 (Tue, 27 Jan 2015) $
#$Revision: 130149 $
#$URL: svn://www.crystallography.net/cod/cif/1/00/86/1008650.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_1008650
loop_
_publ_author_name
'le Lirzin, A'
'Soubeyroux, J L'
'Tressaud, A'
'Georges, R'
'Darriet, J'
_publ_section_title
;
Systemes magnetiques de basse dimensionnalite dans des fluorures de
type usovite et jarlite
;
_journal_coden_ASTM JCPBAN
_journal_name_full
;
Journal de Chimie Physique et de Physico-Chimie Biologique
;
_journal_page_first 2173
_journal_page_last 2189
_journal_volume 88
_journal_year 1991
_chemical_formula_structural 'Ba7 Mn Fe6 F34'
_chemical_formula_sum 'Ba7 F34 Fe6 Mn'
_chemical_name_systematic
;
Heptabarium manganese hexairon(III) fluoride
;
_space_group_IT_number 12
_symmetry_cell_setting monoclinic
_symmetry_Int_Tables_number 12
_symmetry_space_group_name_Hall '-C 2y'
_symmetry_space_group_name_H-M 'C 1 2/m 1'
_cell_angle_alpha 90
_cell_angle_beta 102.29(2)
_cell_angle_gamma 90
_cell_formula_units_Z 2
_cell_length_a 17.06099(300)
_cell_length_b 11.410(2)
_cell_length_c 7.687(2)
_cell_volume 1462.1
_refine_ls_R_factor_all 0.083
_cod_database_code 1008650
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
x,-y,z
-x,-y,-z
-x,y,-z
1/2+x,1/2+y,z
1/2+x,1/2-y,z
1/2-x,1/2-y,-z
1/2-x,1/2+y,-z
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_symmetry_multiplicity
_atom_site_Wyckoff_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
_atom_site_attached_hydrogens
_atom_site_calc_flag
Ba1 Ba2+ 2 a 0. 0. 0. 1. 0 d
Ba2 Ba2+ 4 i 0.258(7) 0. 0.112(8) 1. 0 d
Ba3 Ba2+ 8 j 0.148(2) 0.315(4) 0.328(8) 1. 0 d
Mn1 Mn2+ 2 d 0. 0.5 0.5 1. 0 d
Fe1 Fe3+ 4 i 0.168(3) 0. 0.571(7) 1. 0 d
Fe2 Fe3+ 8 j 0.106(2) 0.244(3) 0.793(6) 1. 0 d
F1 F1- 8 j 0.384(3) 0.130(5) 0.029(9) 1. 0 d
F2 F1- 8 j 0.129(3) 0.132(4) .000(7) 1. 0 d
F3 F1- 8 j 0.262(3) 0.243(3) 0.181(6) 1. 0 d
F4 F1- 8 j 0.994(3) 0.222(4) 0.799(5) 1. 0 d
F5 F1- 8 j 0.420(2) 0.138(5) 0.392(8) 1. 0 d
F6 F1- 8 j 0.114(2) 0.125(5) 0.630(7) 1. 0 d
F7 F1- 8 j 0.225(3) 0.106(4) 0.443(7) 1. 0 d
F8 F1- 4 i 0.257(4) 0. 0.78(1) 1. 0 d
F9 F1- 4 i 0.127(4) 0. 0.30(1) 1. 0 d
F10 F1- 4 i 0.450(4) 0. 0.67(1) 1. 0 d
loop_
_atom_type_symbol
_atom_type_oxidation_number
Ba2+ 2.000
Mn2+ 2.000
Fe3+ 3.000
F1- -1.000
|
1008651.cif | #------------------------------------------------------------------------------
#$Date: 2016-02-14 16:26:36 +0200 (Sun, 14 Feb 2016) $
#$Revision: 176435 $
#$URL: svn://www.crystallography.net/cod/cif/1/00/86/1008651.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_1008651
loop_
_publ_author_name
'Collomb, A'
'Muller, J'
'Fournier, T'
_publ_section_title
;
Magnesium location in the barium-magnesium-iron Y-type hexagonal ferrite
;
_journal_coden_ASTM MRBUAC
_journal_name_full 'Materials Research Bulletin'
_journal_page_first 621
_journal_page_last 627
_journal_paper_doi 10.1016/0025-5408(93)90105-M
_journal_volume 28
_journal_year 1993
_chemical_formula_structural 'Ba0.99 (Mg0.705 Fe0.295) Fe6 O11'
_chemical_formula_sum 'Ba0.99 Fe6.295 Mg0.705 O11'
_chemical_name_systematic
;
Barium magnesium iron oxide (0.99/0.7/6.3/11)
;
_space_group_IT_number 166
_symmetry_cell_setting trigonal
_symmetry_space_group_name_Hall '-R 3 2"'
_symmetry_space_group_name_H-M 'R -3 m :H'
_cell_angle_alpha 90
_cell_angle_beta 90
_cell_angle_gamma 120
_cell_formula_units_Z 6
_cell_length_a 5.865(1)
_cell_length_b 5.865(1)
_cell_length_c 43.48599(400)
_cell_volume 1295.4
_refine_ls_R_factor_all 0.017
_cod_original_sg_symbol_H-M 'R -3 m H'
_cod_original_formula_sum 'Ba.99 Fe6.295 Mg.705 O11'
_cod_database_code 1008651
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
-y,x-y,z
y-x,-x,z
-y,-x,z
x,x-y,z
y-x,y,z
-x,-y,-z
y,y-x,-z
x-y,x,-z
y,x,-z
-x,y-x,-z
x-y,-y,-z
1/3+x,2/3+y,2/3+z
2/3+x,1/3+y,1/3+z
1/3-y,2/3+x-y,2/3+z
2/3-y,1/3+x-y,1/3+z
1/3-x+y,2/3-x,2/3+z
2/3-x+y,1/3-x,1/3+z
1/3-y,2/3-x,2/3+z
2/3-y,1/3-x,1/3+z
1/3+x,2/3+x-y,2/3+z
2/3+x,1/3+x-y,1/3+z
1/3-x+y,2/3+y,2/3+z
2/3-x+y,1/3+y,1/3+z
1/3-x,2/3-y,2/3-z
2/3-x,1/3-y,1/3-z
1/3+y,2/3-x+y,2/3-z
2/3+y,1/3-x+y,1/3-z
1/3+x-y,2/3+x,2/3-z
2/3+x-y,1/3+x,1/3-z
1/3+y,2/3+x,2/3-z
2/3+y,1/3+x,1/3-z
1/3-x,2/3-x+y,2/3-z
2/3-x,1/3-x+y,1/3-z
1/3+x-y,2/3-y,2/3-z
2/3+x-y,1/3-y,1/3-z
loop_
_atom_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_12
_atom_site_aniso_U_13
_atom_site_aniso_U_22
_atom_site_aniso_U_23
_atom_site_aniso_U_33
Ba1 0.0088(1) 0.0044(1) 0. 0.0088(1) 0. 0.0088(1)
Mg1 0.0049(2) 0.0025(1) 0. 0.0049(2) 0. 0.0043(3)
Fe1 0.0049(2) 0.0025(1) 0. 0.0049(2) 0. 0.0043(3)
Mg2 0.0041(2) 0.0021(1) 0. 0.0041(2) 0. 0.0051(3)
Fe2 0.0041(2) 0.0021(1) 0. 0.0041(2) 0. 0.0051(3)
Fe3 0.0054(2) 0.0027(1) 0. 0.0054(2) 0. 0.0050(3)
Mg3 0.0051(3) 0.0025(2) 0. 0.0051(3) 0. 0.0038(4)
Fe4 0.0051(3) 0.0025(2) 0. 0.0051(3) 0. 0.0038(4)
Mg4 0.0055(1) 0.0033(1) .0000(1) 0.0055(1) .0000(1) 0.0056(1)
Fe5 0.0055(1) 0.0033(1) .0000(1) 0.0055(1) .0000(1) 0.0056(1)
Mg5 0.0065(3) 0.0032(2) 0. 0.0065(3) 0. 0.0043(4)
Fe6 0.0065(3) 0.0032(2) 0. 0.0065(3) 0. 0.0043(4)
O1 0.0059(8) 0.0030(4) 0. 0.0059(8) 0. 0.0038(13)
O2 0.0045(6) 0.0023(3) 0. 0.0045(6) 0. 0.0081(14)
O3 0.0099(7) 0.0051(8) -0.0027(4) 0.0099(7) 0.0027(4) 0.0113(8)
O4 0.0051(5) 0.0020(6) 0.0009(3) 0.0051(5) -0.0009(3) 0.0073(7)
O5 0.0061(6) 0.0034(7) 0.0001(3) 0.0061(6) -0.0001(3) 0.0056(7)
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_symmetry_multiplicity
_atom_site_Wyckoff_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
_atom_site_attached_hydrogens
_atom_site_calc_flag
Ba1 Ba2+ 6 c 0. 0. 0.29985(1) 0.99(1) 0 d
Mg1 Mg2+ 6 c 0. 0. 0.37646(2) 0.04(1) 0 d
Fe1 Fe3+ 6 c 0. 0. 0.37646(2) 0.96(1) 0 d
Mg2 Mg2+ 6 c 0. 0. 0.15225(2) 0.14(1) 0 d
Fe2 Fe3+ 6 c 0. 0. 0.15225(2) 0.86(1) 0 d
Fe3 Fe3+ 6 c 0. 0. 0.06558(1) 1. 0 d
Mg3 Mg2+ 3 b 0. 0. 0.5 0.12(1) 0 d
Fe4 Fe3+ 3 b 0. 0. 0.5 0.88(1) 0 d
Mg4 Mg2+ 18 h 0.50381(4) 0.49619(4) 0.10962(1) 0.135(5) 0 d
Fe5 Fe3+ 18 h 0.50381(4) 0.49619(4) 0.10962(1) 0.865(5) 0 d
Mg5 Mg2+ 3 a 0. 0. 0. 0.12(1) 0 d
Fe6 Fe3+ 3 a 0. 0. 0. 0.88(1) 0 d
O1 O2- 6 c 0. 0. 0.41978(7) 1. 0 d
O2 O2- 6 c 0. 0. 0.19632(8) 1. 0 d
O3 O2- 18 h 0.15830(21) 0.84170(21) 0.02892(5) 1. 0 d
O4 O2- 18 h 0.82994(18) 0.17006(18) 0.08495(4) 1. 0 d
O5 O2- 18 h 0.17682(19) 0.82318(19) 0.13835(4) 1. 0 d
loop_
_atom_type_symbol
_atom_type_oxidation_number
Ba2+ 2.000
Mg2+ 2.000
Fe3+ 2.960
O2- -2.000
|