file_name stringlengths 11 11 | content stringlengths 1.16k 56.6M |
|---|---|
1008052.cif | #------------------------------------------------------------------------------
#$Date: 2015-01-27 21:58:39 +0200 (Tue, 27 Jan 2015) $
#$Revision: 130149 $
#$URL: svn://www.crystallography.net/cod/cif/1/00/80/1008052.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_1008052
loop_
_publ_author_name
'Ellison, R D'
'Levy, H A'
'Fung, K W'
_publ_section_title
;
Crystal and molecular structure of trimercury chloroaluminate, Hg~3~
(Al Cl~4~)~2~
;
_journal_coden_ASTM INOCAJ
_journal_name_full 'Inorganic Chemistry'
_journal_page_first 833
_journal_page_last 836
_journal_paper_doi 10.1021/ic50110a036
_journal_volume 11
_journal_year 1972
_chemical_formula_structural 'Hg3 (Al Cl4)2'
_chemical_formula_sum 'Al2 Cl8 Hg3'
_chemical_name_systematic 'Trimercury bis(tetrachloroaluminate)'
_space_group_IT_number 14
_symmetry_cell_setting monoclinic
_symmetry_Int_Tables_number 14
_symmetry_space_group_name_Hall '-P 2ybc'
_symmetry_space_group_name_H-M 'P 1 21/c 1'
_cell_angle_alpha 90
_cell_angle_beta 99.050(3)
_cell_angle_gamma 90
_cell_formula_units_Z 4
_cell_length_a 7.1321(2)
_cell_length_b 15.0468(3)
_cell_length_c 14.1771(4)
_cell_volume 1502.5
_refine_ls_R_factor_all 0.082
_cod_database_code 1008052
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
-x,1/2+y,1/2-z
-x,-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
Hg1 Hg0 4 e -0.18404(9) 0.13704(4) 0.10988(5) 1. 0 d
Hg2 Hg1+ 4 e -0.00717(9) 0.25968(4) 0.03601(4) 1. 0 d
Hg3 Hg1+ 4 e -0.36836(10) 0.02510(5) 0.19604(5) 1. 0 d
Al1 Al3+ 4 e 0.39421(59) 0.31796(29) -0.09490(29) 1. 0 d
Cl1 Cl1- 4 e 0.31815(57) 0.32796(30) -0.24468(25) 1. 0 d
Cl2 Cl1- 4 e 0.40606(60) 0.18420(26) -0.04485(31) 1. 0 d
Cl3 Cl1- 4 e 0.17632(49) 0.38322(22) -0.02709(26) 1. 0 d
Cl4 Cl1- 4 e 0.64602(50) 0.39109(25) -0.04707(30) 1. 0 d
Al2 Al3+ 4 e -0.80499(57) -0.10232(29) 0.22323(28) 1. 0 d
Cl5 Cl1- 4 e -0.84623(61) -0.23794(25) 0.18960(26) 1. 0 d
Cl6 Cl1- 4 e -0.51528(49) -0.08778(27) 0.29828(25) 1. 0 d
Cl7 Cl1- 4 e -0.99464(55) -0.06305(29) 0.31540(26) 1. 0 d
Cl8 Cl1- 4 e -0.82452(58) -0.02137(25) 0.09877(23) 1. 0 d
loop_
_atom_type_symbol
_atom_type_oxidation_number
Hg0 0.000
Hg1+ 1.000
Al3+ 3.000
Cl1- -1.000
|
1008053.cif | #------------------------------------------------------------------------------
#$Date: 2015-01-27 21:58:39 +0200 (Tue, 27 Jan 2015) $
#$Revision: 130149 $
#$URL: svn://www.crystallography.net/cod/cif/1/00/80/1008053.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_1008053
loop_
_publ_author_name
'Soubeyroux, J L'
'Courbin, P'
'Fournes, L'
'Fruchart, D'
'le Flem, G'
_publ_section_title
;
La phase Sr La Fe O~4~: Structures cristalline et magnetique
;
_journal_coden_ASTM JSSCBI
_journal_name_full 'Journal of Solid State Chemistry'
_journal_page_first 313
_journal_page_last 320
_journal_paper_doi 10.1016/0022-4596(80)90093-6
_journal_volume 31
_journal_year 1980
_chemical_formula_structural 'Sr La Fe O4'
_chemical_formula_sum 'Fe La O4 Sr'
_chemical_name_systematic 'Lanthanum strontium iron(III) oxide'
_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 3.885
_cell_length_b 3.885
_cell_length_c 12.784
_cell_volume 193.0
_exptl_crystal_density_meas 5.94(6)
_refine_ls_R_factor_all 0.018
_cod_database_code 1008053
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
Sr1 Sr2+ 4 e 0. 0. 0.357(1) 0.5 0 d
La1 La3+ 4 f 0. 0. 0.357(1) 0.5 0 d
Fe1 Fe3+ 2 a 0. 0. 0. 1. 0 d
O1 O2- 4 c 0. 0.5 0. 1. 0 d
O2 O2- 4 e 0. 0. 0.1685(4) 1. 0 d
loop_
_atom_type_symbol
_atom_type_oxidation_number
Sr2+ 2.000
La3+ 3.000
Fe3+ 3.000
O2- -2.000
|
1008054.cif | #------------------------------------------------------------------------------
#$Date: 2015-01-27 21:58:39 +0200 (Tue, 27 Jan 2015) $
#$Revision: 130149 $
#$URL: svn://www.crystallography.net/cod/cif/1/00/80/1008054.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_1008054
loop_
_publ_author_name
'Soubeyroux, J L'
'Courbin, P'
'Fournes, L'
'Fruchart, D'
'le Flem, G'
_publ_section_title
;
La phase Sr La Fe O~4~: Structures cristalline et magnetique
;
_journal_coden_ASTM JSSCBI
_journal_name_full 'Journal of Solid State Chemistry'
_journal_page_first 313
_journal_page_last 320
_journal_paper_doi 10.1016/0022-4596(80)90093-6
_journal_volume 31
_journal_year 1980
_chemical_formula_structural 'Sr La Fe O4'
_chemical_formula_sum 'Fe La O4 Sr'
_chemical_name_systematic 'Lanthanum strontium iron(III) oxide'
_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 3.878
_cell_length_b 3.878
_cell_length_c 12.723
_cell_volume 191.3
_exptl_crystal_density_meas 5.94(6)
_refine_ls_R_factor_all 0.018
_cod_database_code 1008054
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
Sr1 Sr2+ 4 e 0. 0. 0.358(1) 0.5 0 d
La1 La3+ 4 e 0. 0. 0.358(1) 0.5 0 d
Fe1 Fe3+ 2 a 0. 0. 0. 1. 0 d
O1 O2- 4 c 0. 0.5 0. 1. 0 d
O2 O2- 4 e 0. 0. 0.1673(4) 1. 0 d
loop_
_atom_type_symbol
_atom_type_oxidation_number
Sr2+ 2.000
La3+ 3.000
Fe3+ 3.000
O2- -2.000
|
1008055.cif | #------------------------------------------------------------------------------
#$Date: 2015-01-27 21:58:39 +0200 (Tue, 27 Jan 2015) $
#$Revision: 130149 $
#$URL: svn://www.crystallography.net/cod/cif/1/00/80/1008055.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_1008055
loop_
_publ_author_name
'Arbus, A'
'Fournier, M T'
'Picaud, B'
'Boulon, G'
'Vedrine, A'
_publ_section_title
;
Structure Cristalline du Compose Rb Eu~3~ F~10~
;
_journal_coden_ASTM JSSCBI
_journal_name_full 'Journal of Solid State Chemistry'
_journal_page_first 11
_journal_page_last 21
_journal_paper_doi 10.1016/0022-4596(80)90002-X
_journal_volume 31
_journal_year 1980
_chemical_formula_structural 'Rb Eu3 F10'
_chemical_formula_sum 'Eu3 F10 Rb'
_chemical_name_systematic 'Rubidium trieuropium fluoride'
_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 8
_cell_length_a 11.844
_cell_length_b 11.844
_cell_length_c 11.844
_cell_volume 1661.5
_exptl_crystal_density_meas 5.81
_refine_ls_R_factor_all 0.065
_cod_database_code 1008055
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
Rb1 Rb1+ 8 c 0.25 0.25 0.25 1. 0 d
Eu1 Eu3+ 24 e 0.2398 0. 0. 1. 0 d
F1 F1- 32 f 0.1107 0.1107 0.1107 1. 0 d
F2 F1- 48 i 0.5 0.1654 0.1654 1. 0 d
loop_
_atom_type_symbol
_atom_type_oxidation_number
Rb1+ 1.000
Eu3+ 3.000
F1- -1.000
|
1008056.cif | #------------------------------------------------------------------------------
#$Date: 2015-01-27 21:58:39 +0200 (Tue, 27 Jan 2015) $
#$Revision: 130149 $
#$URL: svn://www.crystallography.net/cod/cif/1/00/80/1008056.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_1008056
loop_
_publ_author_name
'Senateur, J P'
'Rouault, A'
'L'Heritier, P'
'Krumbuegel-Nyland, A'
'Fruchart, R'
'Fruchart, D'
'Convert, P'
'Roudaut, E'
_publ_section_title
;
La selectivite des substitutions dans les phases MM'P etude de l'ordre
par diffraction neutronique dans Ni Co P
;
_journal_coden_ASTM MRBUAC
_journal_name_full 'Materials Research Bulletin'
_journal_page_first 229
_journal_page_last 238
_journal_paper_doi 10.1016/0025-5408(73)90176-1
_journal_volume 8
_journal_year 1973
_chemical_formula_structural 'Ni Co P'
_chemical_formula_sum 'Co Ni P'
_chemical_name_systematic 'Nickel cobalt phosphide (1/1/1)'
_space_group_IT_number 189
_symmetry_cell_setting hexagonal
_symmetry_Int_Tables_number 189
_symmetry_space_group_name_Hall 'P -6 -2'
_symmetry_space_group_name_H-M 'P -6 2 m'
_cell_angle_alpha 90
_cell_angle_beta 90
_cell_angle_gamma 120
_cell_formula_units_Z 3
_cell_length_a 5.834
_cell_length_b 5.834
_cell_length_c 3.351
_cell_volume 98.8
_refine_ls_R_factor_all 0.015
_cod_database_code 1008056
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
-y,x-y,z
y-x,-x,z
x,y,-z
-y,x-y,-z
y-x,-x,-z
y,x,z
x-y,-y,z
-x,y-x,z
y,x,-z
x-y,-y,-z
-x,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
Co1 Co0 3 g 0.6027(6) 0. 0.5 0.195 0 d
Ni1 Ni0 3 g 0.6027(6) 0. 0.5 0.805 0 d
Co2 Co0 3 f 0.2597(10) 0. 0. 0.805 0 d
Ni2 Ni0 3 f 0.2597(10) 0. 0. 0.195 0 d
P1 P0 2 c 0.3333 0.6667 0. 1. 0 d
P2 P0 1 b 0. 0. 0.5 1. 0 d
loop_
_atom_type_symbol
_atom_type_oxidation_number
Co0 0.000
Ni0 0.000
P0 0.000
|
1008057.cif | #------------------------------------------------------------------------------
#$Date: 2015-01-27 21:58:39 +0200 (Tue, 27 Jan 2015) $
#$Revision: 130149 $
#$URL: svn://www.crystallography.net/cod/cif/1/00/80/1008057.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_1008057
loop_
_publ_author_name
'Herrmann, D'
'Bacmann, M'
_publ_section_title 'Structure nucleaire de Ba Ca Fe~4~ O~8~'
_journal_coden_ASTM MRBUAC
_journal_name_full 'Materials Research Bulletin'
_journal_page_first 725
_journal_page_last 736
_journal_paper_doi 10.1016/0025-5408(71)90106-1
_journal_volume 6
_journal_year 1971
_chemical_formula_structural 'Ba Ca Fe4 O8'
_chemical_formula_sum 'Ba Ca Fe4 O8'
_chemical_name_systematic 'Barium calcium tetrairon(III) oxide'
_space_group_IT_number 162
_symmetry_cell_setting trigonal
_symmetry_Int_Tables_number 162
_symmetry_space_group_name_Hall '-P 3 2'
_symmetry_space_group_name_H-M 'P -3 1 m'
_cell_angle_alpha 90
_cell_angle_beta 90
_cell_angle_gamma 120
_cell_formula_units_Z 1
_cell_length_a 5.407(1)
_cell_length_b 5.407(1)
_cell_length_c 7.703(3)
_cell_volume 195.0
_refine_ls_R_factor_all 0.033
_cod_database_code 1008057
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
-y,x-y,z
y-x,-x,z
y,x,z
-x,y-x,z
x-y,-y,z
-x,-y,-z
y,y-x,-z
x-y,x,-z
-y,-x,-z
x,x-y,-z
y-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
Ba1 Ba2+ 1 a 0. 0. 0. 1. 0 d
Ca1 Ca2+ 1 b 0. 0. 0.5 1. 0 d
Fe1 Fe3+ 4 h 0.3333 0.6667 0.2364(4) 1. 0 d
O1 O2- 2 c 0.3333 0.6667 0. 1. 0 d
O2 O2- 6 k 0.3297(15) 0. 0.3092(5) 1. 0 d
loop_
_atom_type_symbol
_atom_type_oxidation_number
Ba2+ 2.000
Ca2+ 2.000
Fe3+ 3.000
O2- -2.000
|
1008058.cif | #------------------------------------------------------------------------------
#$Date: 2015-01-27 21:58:39 +0200 (Tue, 27 Jan 2015) $
#$Revision: 130149 $
#$URL: svn://www.crystallography.net/cod/cif/1/00/80/1008058.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_1008058
loop_
_publ_author_name
'Bouchard, R J'
_publ_section_title
;
The crystal structure and transport properties of Ni Rh~2~ Se~4~
;
_journal_coden_ASTM INOCAJ
_journal_name_full 'Inorganic Chemistry'
_journal_page_first 850
_journal_page_last 856
_journal_paper_doi 10.1021/ic50074a030
_journal_volume 8
_journal_year 1969
_chemical_formula_structural 'Ni Rh2 Se4'
_chemical_formula_sum 'Ni Rh2 Se4'
_chemical_name_systematic 'Nickel dirhodium(III) selenide'
_space_group_IT_number 12
_symmetry_cell_setting monoclinic
_symmetry_Int_Tables_number 12
_symmetry_space_group_name_Hall '-I 2y'
_symmetry_space_group_name_H-M 'I 1 2/m 1'
_cell_angle_alpha 90
_cell_angle_beta 92.24(1)
_cell_angle_gamma 90
_cell_formula_units_Z 2
_cell_length_a 6.2821(7)
_cell_length_b 3.6491(4)
_cell_length_c 10.844(1)
_cell_volume 248.4
_refine_ls_R_factor_all 0.053
_cod_database_code 1008058
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
-x,y,-z
-x,-y,-z
x,-y,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
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 Ni2+ 2 a 0. 0. 0. 1. 0 d
Rh1 Rh3+ 4 i -0.022(2) 0. 0.266(1) 1. 0 d
Se1 Se2- 4 i 0.347(3) 0. 0.366(2) 1. 0 d
Se2 Se2- 4 i 0.337(4) 0. 0.882(1) 1. 0 d
loop_
_atom_type_symbol
_atom_type_oxidation_number
Ni2+ 2.000
Rh3+ 3.000
Se2- -2.000
|
1008059.cif | #------------------------------------------------------------------------------
#$Date: 2015-01-27 21:58:39 +0200 (Tue, 27 Jan 2015) $
#$Revision: 130149 $
#$URL: svn://www.crystallography.net/cod/cif/1/00/80/1008059.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_1008059
loop_
_publ_author_name
'Bourgault, M'
'Ducourant, M B'
'Mascherpa Corral, D'
'Fourcade, R'
_publ_section_title
;
Structure cristalline et moleculaire de K Sb F~3~ N O~3~
;
_journal_coden_ASTM JFLCAR
_journal_name_full 'Journal of Fluorine Chemistry'
_journal_page_first 215
_journal_page_last 224
_journal_paper_doi 10.1016/S0022-1139(00)81284-1
_journal_volume 17
_journal_year 1981
_chemical_formula_structural 'K Sb F3 N O3'
_chemical_formula_sum 'F3 K N O3 Sb'
_chemical_name_systematic 'Potassium antimony trifluoride nitrate'
_space_group_IT_number 61
_symmetry_cell_setting orthorhombic
_symmetry_Int_Tables_number 61
_symmetry_space_group_name_Hall '-P 2ac 2ab'
_symmetry_space_group_name_H-M 'P b c a'
_cell_angle_alpha 90
_cell_angle_beta 90
_cell_angle_gamma 90
_cell_formula_units_Z 8
_cell_length_a 7.911(2)
_cell_length_b 7.861(1)
_cell_length_c 18.092(3)
_cell_volume 1125.1
_exptl_crystal_density_meas 3.29
_refine_ls_R_factor_all 0.044
_cod_database_code 1008059
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
-x,-y,-z
1/2-x,1/2+y,z
x,1/2-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
Sb1 0.0271 0.0003 0.001 0.0213 -0.0038 0.0242
K1 0.04 0.0005 0.0072 0.025 0.0058 0.031
F1 0.075 -0.026 0.004 0.03 0.006 0.036
F2 0.041 -0.003 0.038 0.03 -0.024 0.06
F3 0.042 -0.008 -0.023 0.045 -0.009 0.041
O1 0.038 -0.012 0.009 0.041 0.017 0.043
O2 0.053 -0.019 -0.035 0.034 -0.003 0.045
O3 0.047 -0.032 -0.016 0.044 0.013 0.028
N1 0.025 -0.006 0.0004 0.023 -0.003 0.033
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
Sb1 Sb3+ 8 c 0.55298(7) 0.07074(7) 0.39221(3) 1. 0 d
K1 K1+ 8 c 0.4261(3) 0.5707(3) 0.3160(1) 1. 0 d
F1 F1- 8 c 0.464(1) -0.0883(8) 0.3175(4) 1. 0 d
F2 F1- 8 c 0.4124(8) 0.2311(9) 0.3400(3) 1. 0 d
F3 F1- 8 c 0.7283(9) 0.1150(8) 0.3202(4) 1. 0 d
O1 O2- 8 c 0.733(1) 0.473(1) 0.5390(4) 1. 0 d
O2 O2- 8 c 0.531(1) 0.289(1) 0.5321(4) 1. 0 d
O3 O2- 8 c 0.678(1) 0.348(1) 0.4359(4) 1. 0 d
N1 N5+ 8 c 0.649(1) 0.369(1) 0.5033(5) 1. 0 d
loop_
_atom_type_symbol
_atom_type_oxidation_number
Sb3+ 3.000
K1+ 1.000
F1- -1.000
O2- -2.000
N5+ 5.000
|
1008060.cif | #------------------------------------------------------------------------------
#$Date: 2016-02-14 16:26:36 +0200 (Sun, 14 Feb 2016) $
#$Revision: 176435 $
#$URL: svn://www.crystallography.net/cod/cif/1/00/80/1008060.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_1008060
loop_
_publ_author_name
'Cohen-Addad, C'
'Ducros, P'
'Bertaut, E F'
_publ_section_title
;
Etude de la substitution du groupement Si O~4~ par (O H)~4~ dans les
composes Al~2~ Ca~3~ (O H)~12~ et Al~2~ Ca~3~ (Si O~4~)~2.16~ (O
H)~3.36~ de type grenat
;
_journal_coden_ASTM ACCRA9
_journal_name_full 'Acta Crystallographica (1,1948-23,1967)'
_journal_page_first 220
_journal_page_last 230
_journal_paper_doi 10.1107/S0365110X67002518
_journal_volume 23
_journal_year 1967
_chemical_formula_structural 'Al2 Ca3 (O H)12'
_chemical_formula_sum 'Al2 Ca3 H12 O12'
_chemical_name_systematic 'Dialuminium tricalcium hydroxide'
_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 12.57
_cell_length_b 12.57
_cell_length_c 12.57
_cell_volume 1986.1
_cod_original_formula_sum 'H12 Al2 Ca3 O12'
_cod_database_code 1008060
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
Al1 Al3+ 16 a 0. 0. 0. 1. 0 d
Ca1 Ca2+ 24 c 0.125 0. 0.25 1. 0 d
O1 O2- 96 h 0.0300(12) 0.0540(12) 0.6370(12) 1. 0 d
H1 H1+ 96 h 0.149(3) 0.088(2) 0.799(2) 1. 0 d
loop_
_atom_type_symbol
_atom_type_oxidation_number
Al3+ 3.000
Ca2+ 2.000
O2- -2.000
H1+ 1.000
|
1008061.cif | #------------------------------------------------------------------------------
#$Date: 2016-02-14 16:26:36 +0200 (Sun, 14 Feb 2016) $
#$Revision: 176435 $
#$URL: svn://www.crystallography.net/cod/cif/1/00/80/1008061.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_1008061
loop_
_publ_author_name
'Agron, P A'
'Ellison, R D'
'Levy, H A'
_publ_section_title
;
The crystal structure of dimanganese iron carbonyl, Mn~2~ Fe (C O)~14~
;
_journal_coden_ASTM ACCRA9
_journal_name_full 'Acta Crystallographica (1,1948-23,1967)'
_journal_page_first 1079
_journal_page_last 1086
_journal_paper_doi 10.1107/S0365110X67004281
_journal_volume 23
_journal_year 1967
_chemical_formula_structural 'Mn2 Fe (C O)14'
_chemical_formula_sum 'C14 Fe Mn2 O14'
_chemical_name_systematic 14-Carbonyltrio-dimanganeseiron
_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 97.23(2)
_cell_angle_gamma 90
_cell_formula_units_Z 4
_cell_length_a 11.935(4)
_cell_length_b 14.287(4)
_cell_length_c 11.732(4)
_cell_volume 1984.6
_exptl_crystal_density_meas 1.87
_refine_ls_R_factor_all 0.0247
_cod_original_formula_sum 'Fe Mn2 O14'
_cod_database_code 1008061
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
Fe1 Fe0 2 a 0. 0. 0. 1. 0 d
C1 C2+ 4 i 0.0580(6) 0. 0.1486(7) 1. 0 d
O1 O2- 4 i 0.0946(5) 0. 0.2441(5) 1. 0 d
C2 C2+ 4 g 0. 0.1250(7) 0. 1. 0 d
O2 O2- 4 g 0. 0.2062(5) 0. 1. 0 d
Mn1 Mn0 4 i 0.2200(1) 0. -0.0653(1) 1. 0 d
C3 C2+ 8 j 0.1693(4) 0.0912(4) -0.1717(4) 1. 0 d
O3 O2- 8 j 0.1401(3) 0.1465(3) -0.2377(3) 1. 0 d
C4 C2+ 4 i 0.3610(7) 0. -0.1042(6) 1. 0 d
O4 O2- 4 i 0.4498(5) 0. -0.1288(5) 1. 0 d
C5 C2+ 8 j 0.2525(4) 0.0940(4) 0.0432(4) 1. 0 d
O5 O2- 8 j 0.2749(4) 0.1537(3) 0.1055(4) 1. 0 d
Fe2 Fe0 2 d 0. 0.5 0.5 1. 0 d
C6 C2+ 4 i 0.1282(6) 0.5 0.4358(5) 1. 0 d
O6 O2- 4 i 0.2106(5) 0.5 0.3948(5) 1. 0 d
C7 C2+ 4 i 0.0819(5) 0.5 0.6408(6) 1. 0 d
O7 O2- 4 i 0.1353(4) 0.5 0.7283(4) 1. 0 d
Mn2 Mn0 4 h 0. 0.3041(1) 0.5 1. 0 d
C8 C2+ 4 h 0. 0.1772(6) 0.5 1. 0 d
O8 O2- 4 h 0. 0.0982(4) 0.5 1. 0 d
C9 C2+ 8 j 0.1490(5) 0.3152(3) 0.5650(4) 1. 0 d
O9 O2- 8 j 0.2402(4) 0.3210(3) 0.6055(3) 1. 0 d
C10 C2+ 8 j 0.0437(4) 0.3088(3) 0.3538(5) 1. 0 d
O10 O2- 8 j 0.0700(3) 0.3096(3) 0.2635(3) 1. 0 d
loop_
_atom_type_symbol
_atom_type_oxidation_number
Fe0 0.000
C2+ 2.000
O2- -2.000
Mn0 0.000
|
1008062.cif | #------------------------------------------------------------------------------
#$Date: 2015-01-27 21:58:39 +0200 (Tue, 27 Jan 2015) $
#$Revision: 130149 $
#$URL: svn://www.crystallography.net/cod/cif/1/00/80/1008062.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_1008062
loop_
_publ_author_name
'Ghedira, M'
'Chenavas, J'
'Sayetat, F'
'Marezio, M'
'Massenet, O'
'Mercier, J'
_publ_section_title
;
Structural aspects of the hexagonal to orthorhombic transition in
stoichiometric Ba V S~3~
;
_journal_coden_ASTM ACBCAR
_journal_name_full 'Acta Crystallographica B (24,1968-38,1982)'
_journal_page_first 1491
_journal_page_last 1496
_journal_paper_doi 10.1107/S0567740881006420
_journal_volume 37
_journal_year 1981
_chemical_formula_structural 'Ba V S3'
_chemical_formula_sum 'Ba S3 V'
_chemical_name_systematic 'Barium vanadium(IV) sulfide'
_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 2
_cell_length_a 6.7283(5)
_cell_length_b 6.7283
_cell_length_c 5.6263(5)
_cell_volume 220.6
_refine_ls_R_factor_all 0.011
_cod_database_code 1008062
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_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 0.01006(6) 0.00503 0. 0.01006 0. 0.01320(9)
V1 0.0266(3) 0.0133 0. 0.0266 0. 0.0113(3)
S1 0.0105(1) 0.0038 0. 0.0077(1) 0. 0.0138(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
Ba1 Ba2+ 2 d 0.3333 0.6667 0.75 1. 0 d
V1 V4+ 2 a 0. 0. 0. 1. 0 d
S1 S2- 6 h 0.16531(8) 0.33062 0.25 1. 0 d
loop_
_atom_type_symbol
_atom_type_oxidation_number
Ba2+ 2.000
V4+ 4.000
S2- -2.000
|
1008063.cif | #------------------------------------------------------------------------------
#$Date: 2015-01-27 21:58:39 +0200 (Tue, 27 Jan 2015) $
#$Revision: 130149 $
#$URL: svn://www.crystallography.net/cod/cif/1/00/80/1008063.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_1008063
loop_
_publ_author_name
'Arnaud, Y'
'Chevreton, M'
_publ_section_title
;
Etude comparative des composes Ti X~2~ (X= S, Se, Te). Structures de Ti
Te~2~ et Ti Se Te
;
_journal_coden_ASTM JSSCBI
_journal_name_full 'Journal of Solid State Chemistry'
_journal_page_first 230
_journal_page_last 239
_journal_paper_doi 10.1016/0022-4596(81)90336-4
_journal_volume 39
_journal_year 1981
_chemical_formula_structural 'Ti Te2'
_chemical_formula_sum 'Te2 Ti'
_chemical_name_systematic 'Titanium telluride'
_space_group_IT_number 164
_symmetry_cell_setting trigonal
_symmetry_Int_Tables_number 164
_symmetry_space_group_name_Hall '-P 3 2"'
_symmetry_space_group_name_H-M 'P -3 m 1'
_cell_angle_alpha 90
_cell_angle_beta 90
_cell_angle_gamma 120
_cell_formula_units_Z 1
_cell_length_a 3.777(3)
_cell_length_b 3.777
_cell_length_c 6.498(6)
_cell_volume 80.3
_refine_ls_R_factor_all 0.034
_cod_database_code 1008063
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
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
Ti1 1.103 0.5515 0. 1.103 0. 2.242
Te1 0.802 0.401 0. 0.802 0. 2.267
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
Ti1 Ti4+ 1 a 0. 0. 0. 1. 0 d
Te1 Te2- 2 d 0.6667 0.3333 0.2628(1) 1. 0 d
loop_
_atom_type_symbol
_atom_type_oxidation_number
Ti4+ 4.000
Te2- -2.000
|
1008064.cif | #------------------------------------------------------------------------------
#$Date: 2015-01-27 21:58:39 +0200 (Tue, 27 Jan 2015) $
#$Revision: 130149 $
#$URL: svn://www.crystallography.net/cod/cif/1/00/80/1008064.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_1008064
loop_
_publ_author_name
'Arnaud, Y'
'Chevreton, M'
_publ_section_title
;
Etude comparative des composes Ti X~2~ (X= S, Se, Te). Structures de Ti
Te~2~ et Ti Se Te
;
_journal_coden_ASTM JSSCBI
_journal_name_full 'Journal of Solid State Chemistry'
_journal_page_first 230
_journal_page_last 239
_journal_paper_doi 10.1016/0022-4596(81)90336-4
_journal_volume 39
_journal_year 1981
_chemical_formula_structural 'Ti Se Te'
_chemical_formula_sum 'Se Te Ti'
_chemical_name_systematic 'Titanium selenide telluride'
_space_group_IT_number 164
_symmetry_cell_setting trigonal
_symmetry_Int_Tables_number 164
_symmetry_space_group_name_Hall '-P 3 2"'
_symmetry_space_group_name_H-M 'P -3 m 1'
_cell_angle_alpha 90
_cell_angle_beta 90
_cell_angle_gamma 120
_cell_formula_units_Z 1
_cell_length_a 3.651(3)
_cell_length_b 3.651
_cell_length_c 6.317(6)
_cell_volume 72.9
_refine_ls_R_factor_all 0.039
_cod_database_code 1008064
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
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
Ti1 0.914 0.457 0. 0.914 0. 1.59
Se1 0.51 0.255 0. 0.51 0. 1.889
Te1 0.51 0.255 0. 0.51 0. 1.889
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
Ti1 Ti4+ 1 a 0. 0. 0. 1. 0 d
Se1 Se2- 2 d 0.6667 0.3333 0.26053(5) 0.5 0 d
Te1 Te2- 2 d 0.6667 0.3333 0.26053(5) 0.5 0 d
loop_
_atom_type_symbol
_atom_type_oxidation_number
Ti4+ 4.000
Se2- -2.000
Te2- -2.000
|
1008065.cif | #------------------------------------------------------------------------------
#$Date: 2015-01-27 21:58:39 +0200 (Tue, 27 Jan 2015) $
#$Revision: 130149 $
#$URL: svn://www.crystallography.net/cod/cif/1/00/80/1008065.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_1008065
loop_
_publ_author_name
'Burns, J H'
'Ellison, R D'
'Levy, H A'
_publ_section_title
;
The crystal structure of the molecular addition compound xenon
difluoride-xenon tetrafluoride
;
_journal_coden_ASTM JPCHAX
_journal_name_full 'Journal of Physical Chemistry'
_journal_page_first 1569
_journal_page_last 1570
_journal_volume 67
_journal_year 1963
_chemical_formula_structural 'Xe F2 Xe F4'
_chemical_formula_sum 'F6 Xe2'
_chemical_name_systematic 'Xenon difluoride xenon tetrafluoride'
_space_group_IT_number 14
_symmetry_cell_setting monoclinic
_symmetry_Int_Tables_number 14
_symmetry_space_group_name_Hall '-P 2ybc'
_symmetry_space_group_name_H-M 'P 1 21/c 1'
_cell_angle_alpha 90
_cell_angle_beta 92.67
_cell_angle_gamma 90
_cell_formula_units_Z 2
_cell_length_a 6.64
_cell_length_b 7.33
_cell_length_c 6.4
_cell_volume 311.2
_cod_database_code 1008065
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
-x,1/2+y,1/2-z
-x,-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
Xe1 Xe2+ 2 a 0. 0. 0. 1. 0 d
Xe2 Xe4+ 2 d 0.5 0. 0.5 1. 0 d
F1 F1- 4 e 0.168(1) -0.187(1) 0.153(1) 1. 0 d
F2 F1- 4 e 0.505(1) 0.079(1) 0.212(1) 1. 0 d
F3 F1- 4 e 0.240(1) 0.109(1) 0.516(1) 1. 0 d
loop_
_atom_type_symbol
_atom_type_oxidation_number
Xe2+ 2.000
Xe4+ 4.000
F1- -1.000
|
1008066.cif | #------------------------------------------------------------------------------
#$Date: 2015-01-27 21:58:39 +0200 (Tue, 27 Jan 2015) $
#$Revision: 130149 $
#$URL: svn://www.crystallography.net/cod/cif/1/00/80/1008066.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_1008066
loop_
_publ_author_name
'Bachmann, M'
'Bertaut, E F'
_publ_section_title 'Structure du nouveau compose U Fe O~4~'
_journal_coden_ASTM BUFCAE
_journal_name_full
;
Bulletin de la Societe Francaise de Mineralogie et de Cristallographie
(72,1949-100,1977)
;
_journal_page_first 257
_journal_page_last 258
_journal_volume 90
_journal_year 1967
_chemical_formula_structural 'U Fe O4'
_chemical_formula_sum 'Fe O4 U'
_chemical_name_systematic 'Uranium(VI) iron oxide'
_space_group_IT_number 60
_symmetry_cell_setting orthorhombic
_symmetry_Int_Tables_number 60
_symmetry_space_group_name_Hall '-P 2n 2ab'
_symmetry_space_group_name_H-M 'P b c n'
_cell_angle_alpha 90
_cell_angle_beta 90
_cell_angle_gamma 90
_cell_formula_units_Z 4
_cell_length_a 4.888
_cell_length_b 11.937
_cell_length_c 5.11
_cell_volume 298.2
_refine_ls_R_factor_all 0.018
_cod_database_code 1008066
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
1/2-x,1/2-y,1/2+z
1/2+x,1/2-y,-z
-x,y,1/2-z
-x,-y,-z
1/2+x,1/2+y,1/2-z
1/2-x,1/2+y,z
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
U1 U5+ 4 c 0. 0.165 0.25 1. 0 d
Fe1 Fe3+ 4 c 0. 0.441 0.25 1. 0 d
O1 O2- 8 d 0.754 0.449 0.575 1. 0 d
O2 O2- 8 d 0.783 0.308 0.083 1. 0 d
loop_
_atom_type_symbol
_atom_type_oxidation_number
U5+ 5.000
Fe3+ 3.000
O2- -2.000
|
1008067.cif | #------------------------------------------------------------------------------
#$Date: 2015-01-27 21:58:39 +0200 (Tue, 27 Jan 2015) $
#$Revision: 130149 $
#$URL: svn://www.crystallography.net/cod/cif/1/00/80/1008067.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_1008067
loop_
_publ_author_name
'Bacmann, M'
'Bertaut, E F'
_publ_section_title 'Structure de U Cr O~4~'
_journal_coden_ASTM BUFCAE
_journal_name_full
;
Bulletin de la Societe Francaise de Mineralogie et de Cristallographie
(72,1949-100,1977)
;
_journal_page_first 275
_journal_page_last 276
_journal_volume 87
_journal_year 1964
_chemical_formula_structural 'U Cr O4'
_chemical_formula_sum 'Cr O4 U'
_chemical_name_systematic 'Chromium uranium(V) oxide'
_space_group_IT_number 60
_symmetry_cell_setting orthorhombic
_symmetry_Int_Tables_number 60
_symmetry_space_group_name_Hall '-P 2n 2ab'
_symmetry_space_group_name_H-M 'P b c n'
_cell_angle_alpha 90
_cell_angle_beta 90
_cell_angle_gamma 90
_cell_formula_units_Z 4
_cell_length_a 4.871
_cell_length_b 11.787
_cell_length_c 5.053
_cell_volume 290.1
_cod_database_code 1008067
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
1/2-x,1/2-y,1/2+z
1/2+x,1/2-y,-z
-x,y,1/2-z
-x,-y,-z
1/2+x,1/2+y,1/2-z
1/2-x,1/2+y,z
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
U1 U0 4 c 0. 0.162 0.25 1. 0 d
Cr1 Cr0 4 c 0. 0.42 0.25 1. 0 d
O1 O0 8 d 0.729 0.486 0.447 1. 0 d
O2 O0 8 d 0.85 0.345 0.03 1. 0 d
loop_
_atom_type_symbol
_atom_type_oxidation_number
U0 0.000
Cr0 0.000
O0 0.000
|
1008068.cif | #------------------------------------------------------------------------------
#$Date: 2023-04-20 09:45:28 +0300 (Thu, 20 Apr 2023) $
#$Revision: 282761 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/00/80/1008068.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_1008068
loop_
_publ_author_name
'Pontonnier, L'
'Caillet, M'
'Aleonard, S'
_publ_section_title
;
Etude des systemes Me(I)~2~ Be F~4~ - Na~2~ Be F~4~
;
_journal_coden_ASTM MRBUAC
_journal_name_full 'Materials Research Bulletin'
_journal_page_first 799
_journal_page_last 812
_journal_paper_doi 10.1016/0025-5408(72)90130-4
_journal_volume 7
_journal_year 1972
_chemical_formula_structural 'Rb3 Na Be2 F8'
_chemical_formula_sum 'Be2 F8 Na Rb3'
_chemical_name_systematic
;
Rubidium sodium tetrafluoroberyllate (1.5/.5/1)
;
_space_group_IT_number 164
_symmetry_cell_setting trigonal
_symmetry_Int_Tables_number 164
_symmetry_space_group_name_Hall '-P 3 2"'
_symmetry_space_group_name_H-M 'P -3 m 1'
_cell_angle_alpha 90
_cell_angle_beta 90
_cell_angle_gamma 120
_cell_formula_units_Z 1
_cell_length_a 5.805(2)
_cell_length_b 5.805
_cell_length_c 7.556
_cell_volume 220.5
_refine_ls_R_factor_all 0.09
_cod_depositor_comments
;
2023-04-18
Z value and formula fixed to values more according to usual
chemical conventions. miguel
;
_cod_original_formula_units_Z 2
_cod_original_formula_sum 'Be F4 Na.5 Rb1.5'
_cod_database_code 1008068
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
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
Na1 Na1+ 1 a 0. 0. 0. 1. 0 d
Rb1 Rb1+ 1 b 0. 0. 0.5 1. 0 d
Rb2 Rb1+ 2 d 0.3333 0.6667 0.145(1) 1. 0 d
Be1 Be2+ 2 d 0.3333 0.6667 0.743(9) 1. 0 d
F1 F1- 2 d 0.3333 0.6667 0.542(4) 1. 0 d
F2 F1- 6 i 0.188(2) -0.188 -0.173(4) 1. 0 d
loop_
_atom_type_symbol
_atom_type_oxidation_number
Na1+ 1.000
Rb1+ 1.000
Be2+ 2.000
F1- -1.000
|
1008069.cif | #------------------------------------------------------------------------------
#$Date: 2015-01-27 21:58:39 +0200 (Tue, 27 Jan 2015) $
#$Revision: 130149 $
#$URL: svn://www.crystallography.net/cod/cif/1/00/80/1008069.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_1008069
loop_
_publ_author_name
'Bacmann, M'
'Bertaut, E F'
'Bassi, G'
_publ_section_title
;
Parametres atomiques et structure magnetique de U Cr O~4~
;
_journal_coden_ASTM BUFCAE
_journal_name_full
;
Bulletin de la Societe Francaise de Mineralogie et de Cristallographie
(72,1949-100,1977)
;
_journal_page_first 214
_journal_page_last 218
_journal_volume 88
_journal_year 1965
_chemical_formula_structural 'U Cr O4'
_chemical_formula_sum 'Cr O4 U'
_chemical_name_systematic 'Chromium uranium(V) oxide'
_space_group_IT_number 60
_symmetry_cell_setting orthorhombic
_symmetry_Int_Tables_number 60
_symmetry_space_group_name_Hall '-P 2n 2ab'
_symmetry_space_group_name_H-M 'P b c n'
_cell_angle_alpha 90
_cell_angle_beta 90
_cell_angle_gamma 90
_cell_formula_units_Z 4
_cell_length_a 4.871
_cell_length_b 11.787
_cell_length_c 5.053
_cell_volume 290.1
_refine_ls_R_factor_all 0.1
_cod_database_code 1008069
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
1/2-x,1/2-y,1/2+z
1/2+x,1/2-y,-z
-x,y,1/2-z
-x,-y,-z
1/2+x,1/2+y,1/2-z
1/2-x,1/2+y,z
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
U1 U5+ 4 c 0. 0.167 0.25 1. 0 d
Cr1 Cr3+ 4 c 0. 0.437 0.25 1. 0 d
O1 O2- 8 d 0.743 0.453 0.569 1. 0 d
O2 O2- 8 d 0.765 0.312 0.088 1. 0 d
loop_
_atom_type_symbol
_atom_type_oxidation_number
U5+ 5.000
Cr3+ 3.000
O2- -2.000
|
1008070.cif | #------------------------------------------------------------------------------
#$Date: 2016-02-14 16:26:36 +0200 (Sun, 14 Feb 2016) $
#$Revision: 176435 $
#$URL: svn://www.crystallography.net/cod/cif/1/00/80/1008070.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_1008070
loop_
_publ_author_name
'Muller, J'
'Joubert, J C'
'Marezio, M'
_publ_section_title
;
Etude des phases du systeme Fe V O~4~ - V O~2~, obtenues par synthese
hydrothermale a 70 kbar et 1273k
;
_journal_coden_ASTM JSSCBI
_journal_name_full 'Journal of Solid State Chemistry'
_journal_page_first 357
_journal_page_last 362
_journal_paper_doi 10.1016/0022-4596(76)90118-3
_journal_volume 18
_journal_year 1976
_chemical_formula_structural 'Fe0.75 V0.75 V0.5 O4'
_chemical_formula_sum 'Fe0.75 O4 V1.25'
_chemical_name_systematic
;
Iron vanadium oxide (.8/1.3/4) - prepared at 70kbar and 1273K
;
_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 90
_cell_angle_beta 90
_cell_angle_gamma 90
_cell_formula_units_Z 2
_cell_length_a 4.49
_cell_length_b 5.55
_cell_length_c 4.88
_cell_volume 121.6
_exptl_crystal_pressure_history 'prepared at 70kbar'
_exptl_crystal_thermal_history 'prepared at 70kbar and 1273K'
_refine_ls_R_factor_all 0.048
_cod_original_formula_sum 'Fe.75 O4 V1.25'
_cod_database_code 1008070
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
V1 V5+ 2 i 0.9996(2) 0.1700(2) 0.2524(2) 0.625 0 d
Fe1 Fe3+ 2 i 0.9996(2) 0.1700(2) 0.2524(2) 0.375 0 d
V2 V5+ 2 i 0.4997(2) 0.6697(2) 0.2475(2) 0.625 0 d
Fe2 Fe3+ 2 i 0.4997(2) 0.6697(2) 0.2475(2) 0.375 0 d
O1 O2- 2 i 0.2659(7) 0.3790(6) 0.4160(6) 1. 0 d
O2 O2- 2 i 0.2306(7) 0.1190(6) 0.9151(6) 1. 0 d
O3 O2- 2 i 0.2658(7) 0.6215(6) 0.9154(6) 1. 0 d
O4 O2- 2 i 0.7635(7) 0.1206(6) 0.5848(6) 1. 0 d
loop_
_atom_type_symbol
_atom_type_oxidation_number
V5+ 4.600
Fe3+ 3.000
O2- -2.000
|
1008071.cif | #------------------------------------------------------------------------------
#$Date: 2015-01-27 21:58:39 +0200 (Tue, 27 Jan 2015) $
#$Revision: 130149 $
#$URL: svn://www.crystallography.net/cod/cif/1/00/80/1008071.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_1008071
loop_
_publ_author_name
'Levy, J H'
'Taylor, J C'
'Waugh, A B'
_publ_section_title
;
Crystal Structure of Uranium(IV) Tetraiodide by X-ray and Neutron
Diffraction
;
_journal_coden_ASTM INOCAJ
_journal_name_full 'Inorganic Chemistry'
_journal_page_first 672
_journal_page_last 674
_journal_paper_doi 10.1021/ic50205a019
_journal_volume 19
_journal_year 1980
_chemical_formula_structural 'U I4'
_chemical_formula_sum 'I4 U'
_chemical_name_systematic 'Uranium(IV) iodide'
_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 90.54(5)
_cell_angle_gamma 90
_cell_formula_units_Z 4
_cell_length_a 13.967(6)
_cell_length_b 8.472(4)
_cell_length_c 7.510(3)
_cell_volume 888.6
_refine_ls_R_factor_all 0.129
_cod_database_code 1008071
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
U1 U4+ 4 e 0. 0.152(2) 0.25 1. 0 d
I1 I1- 8 f 0.123(1) 0.118(2) -0.086(2) 1. 0 d
I2 I1- 8 f -0.134(1) 0.382(3) 0.100(2) 1. 0 d
loop_
_atom_type_symbol
_atom_type_oxidation_number
U4+ 4.000
I1- -1.000
|
1008072.cif | #------------------------------------------------------------------------------
#$Date: 2015-01-27 21:58:39 +0200 (Tue, 27 Jan 2015) $
#$Revision: 130149 $
#$URL: svn://www.crystallography.net/cod/cif/1/00/80/1008072.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_1008072
loop_
_publ_author_name
'Fruchart, D'
'Bacmann, M'
'Chaudouet, P'
_publ_section_title
;
Structure du Phosphure de Cobalt et de Manganese
;
_journal_coden_ASTM ACBCAR
_journal_name_full 'Acta Crystallographica B (24,1968-38,1982)'
_journal_page_first 2759
_journal_page_last 2761
_journal_paper_doi 10.1107/S0567740880009910
_journal_volume 36
_journal_year 1980
_chemical_formula_structural 'Co Mn P'
_chemical_formula_sum 'Co Mn P'
_chemical_name_systematic 'Cobalt manganese phosphide (1/1/1)'
_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 5.947(1)
_cell_length_b 3.504(2)
_cell_length_c 6.726(2)
_cell_volume 140.2
_refine_ls_R_factor_all 0.033
_cod_database_code 1008072
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_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
Co1 0.0018(2) .0000(1) 0. 0.0057(3) 0. 0.0047(2)
Mn1 0.0029(2) -0.0002(1) 0. 0.0069(3) 0. 0.0054(3)
P1 0.0020(3) -0.0003(1) 0. 0.0063(3) 0. 0.0063(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
Co1 Co0 4 c 0.14249(8) 0.25 0.43558(7) 1. 0 d
Mn1 Mn0 4 c 0.02777(9) 0.25 0.83118(9) 1. 0 d
P1 P0 4 c 0.76751(14) 0.25 0.37393(15) 1. 0 d
loop_
_atom_type_symbol
_atom_type_oxidation_number
Co0 0.000
Mn0 0.000
P0 0.000
|
1008073.cif | #------------------------------------------------------------------------------
#$Date: 2015-01-27 21:58:39 +0200 (Tue, 27 Jan 2015) $
#$Revision: 130149 $
#$URL: svn://www.crystallography.net/cod/cif/1/00/80/1008073.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_1008073
loop_
_publ_author_name
'Muller, O'
'Roy, R'
_publ_section_title
;
Synthesis and Crystal Chemistry of Some New Complex Palladium Oxides
;
_journal_coden_ASTM ADCSAJ
_journal_name_full 'Advances in Chemistry Series'
_journal_page_first 28
_journal_page_last 38
_journal_volume 98
_journal_year 1971
_chemical_formula_structural 'Sr2 Pd O3'
_chemical_formula_sum 'O3 Pd Sr2'
_chemical_name_systematic 'Distrontium palladium oxide'
_space_group_IT_number 71
_symmetry_cell_setting orthorhombic
_symmetry_Int_Tables_number 71
_symmetry_space_group_name_Hall '-I 2 2'
_symmetry_space_group_name_H-M 'I m m m'
_cell_angle_alpha 90
_cell_angle_beta 90
_cell_angle_gamma 90
_cell_formula_units_Z 2
_cell_length_a 3.97
_cell_length_b 3.544
_cell_length_c 12.84
_cell_volume 180.7
_refine_ls_R_factor_all 0.066
_cod_database_code 1008073
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
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-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
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
Sr1 Sr2+ 4 i 0. 0. 0.355 1. 0 d
Pd1 Pd2+ 2 a 0. 0. 0. 1. 0 d
O1 O2- 2 b 0. 0.5 0.5 1. 0 d
O2 O2- 4 i 0. 0. 0.16 1. 0 d
loop_
_atom_type_symbol
_atom_type_oxidation_number
Sr2+ 2.000
Pd2+ 2.000
O2- -2.000
|
1008074.cif | #------------------------------------------------------------------------------
#$Date: 2015-01-27 21:58:39 +0200 (Tue, 27 Jan 2015) $
#$Revision: 130149 $
#$URL: svn://www.crystallography.net/cod/cif/1/00/80/1008074.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_1008074
loop_
_publ_author_name
'Muller, O'
'Roy, R'
_publ_section_title
;
Synthesis and Crystal Chemistry of Some New Complex Palladium Oxides
;
_journal_coden_ASTM ADCSAJ
_journal_name_full 'Advances in Chemistry Series'
_journal_page_first 28
_journal_page_last 38
_journal_volume 98
_journal_year 1971
_chemical_formula_structural 'Sr Pd3 O4'
_chemical_formula_sum 'O4 Pd3 Sr'
_chemical_name_systematic 'Strontium tripalladium oxide'
_space_group_IT_number 223
_symmetry_cell_setting cubic
_symmetry_Int_Tables_number 223
_symmetry_space_group_name_Hall '-P 4n 2 3'
_symmetry_space_group_name_H-M 'P m -3 n'
_cell_angle_alpha 90
_cell_angle_beta 90
_cell_angle_gamma 90
_cell_formula_units_Z 2
_cell_length_a 5.826
_cell_length_b 5.826
_cell_length_c 5.826
_cell_volume 197.7
_refine_ls_R_factor_all 0.058
_cod_database_code 1008074
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
y,z,x
z,x,y
-x,-y,-z
-y,-z,-x
-z,-x,-y
x,-y,-z
y,-z,-x
z,-x,-y
-x,y,z
-y,z,x
-z,x,y
-x,y,-z
-y,z,-x
-z,x,-y
x,-y,z
y,-z,x
z,-x,y
-x,-y,z
-y,-z,x
-z,-x,y
x,y,-z
y,z,-x
z,x,-y
1/2+x,1/2+z,1/2+y
1/2+y,1/2+x,1/2+z
1/2+z,1/2+y,1/2+x
1/2-x,1/2-z,1/2-y
1/2-y,1/2-x,1/2-z
1/2-z,1/2-y,1/2-x
1/2+x,1/2-z,1/2-y
1/2+y,1/2-x,1/2-z
1/2+z,1/2-y,1/2-x
1/2-x,1/2+z,1/2+y
1/2-y,1/2+x,1/2+z
1/2-z,1/2+y,1/2+x
1/2-x,1/2-z,1/2+y
1/2-y,1/2-x,1/2+z
1/2-z,1/2-y,1/2+x
1/2+x,1/2+z,1/2-y
1/2+y,1/2+x,1/2-z
1/2+z,1/2+y,1/2-x
1/2-x,1/2+z,1/2-y
1/2-y,1/2+x,1/2-z
1/2-z,1/2+y,1/2-x
1/2+x,1/2-z,1/2+y
1/2+y,1/2-x,1/2+z
1/2+z,1/2-y,1/2+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
Sr1 Sr2+ 2 a 0. 0. 0. 1. 0 d
Pd1 Pd2+ 6 c 0.25 0. 0.5 1. 0 d
O1 O2- 8 e 0.25 0.25 0.25 1. 0 d
loop_
_atom_type_symbol
_atom_type_oxidation_number
Sr2+ 2.000
Pd2+ 2.000
O2- -2.000
|
1008075.cif | #------------------------------------------------------------------------------
#$Date: 2015-01-27 21:58:39 +0200 (Tue, 27 Jan 2015) $
#$Revision: 130149 $
#$URL: svn://www.crystallography.net/cod/cif/1/00/80/1008075.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_1008075
loop_
_publ_author_name
'Muller, O'
'Roy, R'
_publ_section_title
;
Synthesis and Crystal Chemistry of Some New Complex Palladium Oxides
;
_journal_coden_ASTM ADCSAJ
_journal_name_full 'Advances in Chemistry Series'
_journal_page_first 28
_journal_page_last 38
_journal_volume 98
_journal_year 1971
_chemical_formula_structural 'Ca Pd3 O4'
_chemical_formula_sum 'Ca O4 Pd3'
_chemical_name_systematic 'Calcium tripalladium oxide'
_space_group_IT_number 223
_symmetry_cell_setting cubic
_symmetry_Int_Tables_number 223
_symmetry_space_group_name_Hall '-P 4n 2 3'
_symmetry_space_group_name_H-M 'P m -3 n'
_cell_angle_alpha 90
_cell_angle_beta 90
_cell_angle_gamma 90
_cell_formula_units_Z 2
_cell_length_a 5.747
_cell_length_b 5.747
_cell_length_c 5.747
_cell_volume 189.8
_refine_ls_R_factor_all 0.078
_cod_database_code 1008075
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
y,z,x
z,x,y
-x,-y,-z
-y,-z,-x
-z,-x,-y
x,-y,-z
y,-z,-x
z,-x,-y
-x,y,z
-y,z,x
-z,x,y
-x,y,-z
-y,z,-x
-z,x,-y
x,-y,z
y,-z,x
z,-x,y
-x,-y,z
-y,-z,x
-z,-x,y
x,y,-z
y,z,-x
z,x,-y
1/2+x,1/2+z,1/2+y
1/2+y,1/2+x,1/2+z
1/2+z,1/2+y,1/2+x
1/2-x,1/2-z,1/2-y
1/2-y,1/2-x,1/2-z
1/2-z,1/2-y,1/2-x
1/2+x,1/2-z,1/2-y
1/2+y,1/2-x,1/2-z
1/2+z,1/2-y,1/2-x
1/2-x,1/2+z,1/2+y
1/2-y,1/2+x,1/2+z
1/2-z,1/2+y,1/2+x
1/2-x,1/2-z,1/2+y
1/2-y,1/2-x,1/2+z
1/2-z,1/2-y,1/2+x
1/2+x,1/2+z,1/2-y
1/2+y,1/2+x,1/2-z
1/2+z,1/2+y,1/2-x
1/2-x,1/2+z,1/2-y
1/2-y,1/2+x,1/2-z
1/2-z,1/2+y,1/2-x
1/2+x,1/2-z,1/2+y
1/2+y,1/2-x,1/2+z
1/2+z,1/2-y,1/2+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
Ca1 Ca2+ 2 a 0. 0. 0. 1. 0 d
Pd1 Pd2+ 6 c 0.25 0. 0.5 1. 0 d
O1 O2- 8 e 0.25 0.25 0.25 1. 0 d
loop_
_atom_type_symbol
_atom_type_oxidation_number
Ca2+ 2.000
Pd2+ 2.000
O2- -2.000
|
1008076.cif | #------------------------------------------------------------------------------
#$Date: 2015-01-27 21:58:39 +0200 (Tue, 27 Jan 2015) $
#$Revision: 130149 $
#$URL: svn://www.crystallography.net/cod/cif/1/00/80/1008076.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_1008076
loop_
_publ_author_name
'Muller, O'
'Roy, R'
_publ_section_title
;
Synthesis and Crystal Chemistry of Some New Complex Palladium Oxides
;
_journal_coden_ASTM ADCSAJ
_journal_name_full 'Advances in Chemistry Series'
_journal_page_first 28
_journal_page_last 38
_journal_volume 98
_journal_year 1971
_chemical_formula_structural 'Cd Pd3 O4'
_chemical_formula_sum 'Cd O4 Pd3'
_chemical_name_systematic 'Cadmium tripalladium oxide'
_space_group_IT_number 223
_symmetry_cell_setting cubic
_symmetry_Int_Tables_number 223
_symmetry_space_group_name_Hall '-P 4n 2 3'
_symmetry_space_group_name_H-M 'P m -3 n'
_cell_angle_alpha 90
_cell_angle_beta 90
_cell_angle_gamma 90
_cell_formula_units_Z 2
_cell_length_a 5.742
_cell_length_b 5.742
_cell_length_c 5.742
_cell_volume 189.3
_refine_ls_R_factor_all 0.084
_cod_database_code 1008076
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
y,z,x
z,x,y
-x,-y,-z
-y,-z,-x
-z,-x,-y
x,-y,-z
y,-z,-x
z,-x,-y
-x,y,z
-y,z,x
-z,x,y
-x,y,-z
-y,z,-x
-z,x,-y
x,-y,z
y,-z,x
z,-x,y
-x,-y,z
-y,-z,x
-z,-x,y
x,y,-z
y,z,-x
z,x,-y
1/2+x,1/2+z,1/2+y
1/2+y,1/2+x,1/2+z
1/2+z,1/2+y,1/2+x
1/2-x,1/2-z,1/2-y
1/2-y,1/2-x,1/2-z
1/2-z,1/2-y,1/2-x
1/2+x,1/2-z,1/2-y
1/2+y,1/2-x,1/2-z
1/2+z,1/2-y,1/2-x
1/2-x,1/2+z,1/2+y
1/2-y,1/2+x,1/2+z
1/2-z,1/2+y,1/2+x
1/2-x,1/2-z,1/2+y
1/2-y,1/2-x,1/2+z
1/2-z,1/2-y,1/2+x
1/2+x,1/2+z,1/2-y
1/2+y,1/2+x,1/2-z
1/2+z,1/2+y,1/2-x
1/2-x,1/2+z,1/2-y
1/2-y,1/2+x,1/2-z
1/2-z,1/2+y,1/2-x
1/2+x,1/2-z,1/2+y
1/2+y,1/2-x,1/2+z
1/2+z,1/2-y,1/2+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
Cd1 Cd2+ 2 a 0. 0. 0. 1. 0 d
Pd1 Pd2+ 6 c 0.25 0. 0.5 1. 0 d
O1 O2- 8 e 0.25 0.25 0.25 1. 0 d
loop_
_atom_type_symbol
_atom_type_oxidation_number
Cd2+ 2.000
Pd2+ 2.000
O2- -2.000
|
1008077.cif | #------------------------------------------------------------------------------
#$Date: 2015-01-27 21:58:39 +0200 (Tue, 27 Jan 2015) $
#$Revision: 130149 $
#$URL: svn://www.crystallography.net/cod/cif/1/00/80/1008077.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_1008077
loop_
_publ_author_name
'Bertaut, E F'
'Blum, P'
_publ_section_title
;
Determination de la Structure de Ti~2~ Ca O~4~ par la Methode Self-
Consistante d'Approche Directe
;
_journal_coden_ASTM ACCRA9
_journal_name_full 'Acta Crystallographica (1,1948-23,1967)'
_journal_page_first 121
_journal_page_last 126
_journal_paper_doi 10.1107/S0365110X56003132
_journal_volume 9
_journal_year 1956
_chemical_formula_structural 'Ti2 Ca O4'
_chemical_formula_sum 'Ca O4 Ti2'
_chemical_name_systematic 'Dititanium(III) calcium oxide'
_space_group_IT_number 63
_symmetry_cell_setting orthorhombic
_symmetry_Int_Tables_number 63
_symmetry_space_group_name_Hall '-B 2 2b'
_symmetry_space_group_name_H-M 'B b m m'
_cell_angle_alpha 90
_cell_angle_beta 90
_cell_angle_gamma 90
_cell_formula_units_Z 4
_cell_length_a 9.727
_cell_length_b 9.976
_cell_length_c 3.136
_cell_volume 304.3
_refine_ls_R_factor_all 0.16
_cod_database_code 1008077
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
-x,-y,z
x,1/2-y,z
-x,1/2+y,z
-x,-y,-z
x,y,-z
-x,1/2+y,-z
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,1/2+z
1/2-x,1/2+y,1/2+z
1/2-x,-y,1/2-z
1/2+x,y,1/2-z
1/2-x,1/2+y,1/2-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
Ti1 Ti3+ 8 f 0.126 0.065 0. 1. 0 d
Ca1 Ca2+ 4 c 0.384 0.25 0. 1. 0 d
O1 O2- 4 b 0.5 0. 0. 1. 0 d
O2 O2- 4 c 0.06 0.25 0. 1. 0 d
O3 O2- 8 f 0.236 -0.1 0. 1. 0 d
loop_
_atom_type_symbol
_atom_type_oxidation_number
Ti3+ 3.000
Ca2+ 2.000
O2- -2.000
|
1008078.cif | #------------------------------------------------------------------------------
#$Date: 2016-02-14 16:26:36 +0200 (Sun, 14 Feb 2016) $
#$Revision: 176435 $
#$URL: svn://www.crystallography.net/cod/cif/1/00/80/1008078.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_1008078
loop_
_publ_author_name
'Ballestracci, R'
'Bertaut, E F'
_publ_section_title
;
Etude cristallographique de nouveaux sulfures de terres rares et de
cuivre(I)
;
_journal_coden_ASTM BUFCAE
_journal_name_full
;
Bulletin de la Societe Francaise de Mineralogie et de Cristallographie
(72,1949-100,1977)
;
_journal_page_first 575
_journal_page_last 579
_journal_volume 88
_journal_year 1965
_chemical_formula_structural '(Er2 Cu6 S6)0.3333'
_chemical_formula_sum 'Cu1.9998 Er0.6666 S1.9998'
_chemical_name_systematic 'Europium copper(I) sulfide (.7/2/2)'
_space_group_IT_number 147
_symmetry_cell_setting trigonal
_symmetry_Int_Tables_number 147
_symmetry_space_group_name_Hall '-P 3'
_symmetry_space_group_name_H-M 'P -3'
_cell_angle_alpha 90
_cell_angle_beta 90
_cell_angle_gamma 120
_cell_formula_units_Z 1
_cell_length_a 3.874
_cell_length_b 3.874
_cell_length_c 6.332
_cell_volume 82.3
_refine_ls_R_factor_all 0.04
_cod_original_formula_sum 'Cu1.9998 Er.6666 S1.9998'
_cod_database_code 1008078
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
-y,x-y,z
y-x,-x,z
-x,-y,-z
y,y-x,-z
x-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
Er1 Er3+ 1 a 0. 0. 0. 0.6667 0 d
S1 S2- 2 d 0.3333 0.6667 0.745 1. 0 d
Cu1 Cu1+ 2 d 0.3333 0.6667 0.365 1. 0 d
loop_
_atom_type_symbol
_atom_type_oxidation_number
Er3+ 3.000
S2- -2.000
Cu1+ 1.000
|
1008079.cif | #------------------------------------------------------------------------------
#$Date: 2015-01-27 21:58:39 +0200 (Tue, 27 Jan 2015) $
#$Revision: 130149 $
#$URL: svn://www.crystallography.net/cod/cif/1/00/80/1008079.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_1008079
loop_
_publ_author_name
'Andron, B'
'Bertaut, E F'
_publ_section_title
;
Etude par Diffraction neutronique de Cr~2~ Ni S~4~
;
_journal_coden_ASTM JOPQAG
_journal_name_full 'Journal de Physique (Paris)'
_journal_page_first 619
_journal_page_last 626
_journal_paper_doi 10.1051/jphys:01966002709-10061900
_journal_volume 27
_journal_year 1966
_chemical_formula_structural 'Cr2 Ni S4'
_chemical_formula_sum 'Cr2 Ni S4'
_chemical_name_systematic 'Dichromium nickel tetrasulfide'
_space_group_IT_number 12
_symmetry_cell_setting monoclinic
_symmetry_Int_Tables_number 12
_symmetry_space_group_name_Hall '-I 2y'
_symmetry_space_group_name_H-M 'I 1 2/m 1'
_cell_angle_alpha 90
_cell_angle_beta 91.05
_cell_angle_gamma 90
_cell_formula_units_Z 2
_cell_length_a 5.94
_cell_length_b 3.42
_cell_length_c 11.14
_cell_volume 226.3
_refine_ls_R_factor_all 0.08
_cod_database_code 1008079
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
-x,y,-z
-x,-y,-z
x,-y,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
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 Ni2+ 2 c 0. 0. 0.5 1. 0 d
Cr1 Cr3+ 4 i 0.0093 0. 0.242 1. 0 d
S1 S2- 4 i 0.348 0. 0.87 1. 0 d
S2 S2- 4 i 0.323 0. 0.381 1. 0 d
loop_
_atom_type_symbol
_atom_type_oxidation_number
Ni2+ 2.000
Cr3+ 3.000
S2- -2.000
|
1008080.cif | #------------------------------------------------------------------------------
#$Date: 2015-01-27 21:58:39 +0200 (Tue, 27 Jan 2015) $
#$Revision: 130149 $
#$URL: svn://www.crystallography.net/cod/cif/1/00/80/1008080.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_1008080
loop_
_publ_author_name
'Spinat, P'
'Fruchart, R'
_publ_section_title
;
Structure des phase binaires V~6~ Si~5~ et Ti~6~ Ge~5~
;
_journal_coden_ASTM BUFCAE
_journal_name_full
;
Bulletin de la Societe Francaise de Mineralogie et de Cristallographie
(72,1949-100,1977)
;
_journal_page_first 23
_journal_page_last 36
_journal_volume 93
_journal_year 1970
_chemical_formula_structural 'Ti6 Ge5'
_chemical_formula_sum 'Ge5 Ti6'
_chemical_name_systematic 'Titanium germanium (6/5)'
_space_group_IT_number 72
_symmetry_cell_setting orthorhombic
_symmetry_Int_Tables_number 72
_symmetry_space_group_name_Hall '-I 2 2c'
_symmetry_space_group_name_H-M 'I b a m'
_cell_angle_alpha 90
_cell_angle_beta 90
_cell_angle_gamma 90
_cell_formula_units_Z 4
_cell_length_a 16.915
_cell_length_b 7.954
_cell_length_c 5.233
_cell_volume 704.1
_refine_ls_R_factor_all 0.082
_cod_database_code 1008080
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
-x,-y,z
-x,y,1/2-z
x,-y,1/2-z
-x,-y,-z
x,y,-z
x,-y,1/2+z
-x,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,-z
1/2+x,1/2-y,-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,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
Ti1 Ti0 8 j 0.1413 0.1149 0. 1. 0 d
Ti2 Ti0 8 j 0.4375 0.2424 0. 1. 0 d
Ti3 Ti0 8 j 0.3086 0. 0.25 1. 0 d
Ge1 Ge0 8 j 0.289 0.2993 0. 1. 0 d
Ge2 Ge0 8 j 0.0679 0.4041 0. 1. 0 d
Ge3 Ge0 4 a 0. 0. 0.25 1. 0 d
loop_
_atom_type_symbol
_atom_type_oxidation_number
Ti0 0.000
Ge0 0.000
|
1008081.cif | #------------------------------------------------------------------------------
#$Date: 2016-02-18 17:37:37 +0200 (Thu, 18 Feb 2016) $
#$Revision: 176729 $
#$URL: svn://www.crystallography.net/cod/cif/1/00/80/1008081.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_1008081
loop_
_publ_author_name
'Burns, J H'
'Ellison, R D'
'Levy, H A'
_publ_section_title 'The crystal structure of Na~7~ Zr~6~ F~31~'
_journal_coden_ASTM ACBCAR
_journal_name_full 'Acta Crystallographica B (24,1968-38,1982)'
_journal_page_first 230
_journal_page_last 237
_journal_paper_doi 10.1107/S0567740868002013
_journal_volume 24
_journal_year 1968
_chemical_formula_structural 'Na7 Zr6 F31'
_chemical_formula_sum 'F31 Na7 Zr6'
_chemical_name_systematic 'Heptasodium hexazirconium fluoride'
_space_group_IT_number 148
_symmetry_cell_setting trigonal
_symmetry_space_group_name_Hall '-R 3'
_symmetry_space_group_name_H-M 'R -3 :H'
_cell_angle_alpha 90
_cell_angle_beta 90
_cell_angle_gamma 120
_cell_formula_units_Z 3
_cell_length_a 13.807
_cell_length_b 13.807
_cell_length_c 9.429
_cell_volume 1556.7
_refine_ls_R_factor_all 0.027
_cod_original_sg_symbol_H-M 'R -3 H'
_cod_database_code 1008081
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
-y,x-y,z
y-x,-x,z
-x,-y,-z
y,y-x,-z
x-y,x,-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-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
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
Na1 Na1+ 18 f 0.0792(2) 0.3040(2) 0.4926(2) 1. 0 d
Na2 Na1+ 3 b 0. 0. 0.5 1. 0 d
Zr1 Zr4+ 18 f 0.18955(3) 0.05153(2) 0.17903(3) 1. 0 d
F1 F1- 18 f 0.3558(2) 0.1114(2) 0.0917(2) 1. 0 d
F2 F1- 18 f 0.1835(2) 0.0554(2) 0.3944(3) 1. 0 d
F3 F1- 18 f 0.2735(2) 0.3706(2) 0.4243(3) 1. 0 d
F4 F1- 18 f 0.2088(2) 0.1585(2) 0.0017(2) 1. 0 d
F5 F1- 18 f 0.2432(2) 0.5417(2) 0.4416(3) 1. 0 d
F6 F1- 6 c 0. 0. 0.0526(5) 0.5 0 d
loop_
_atom_type_symbol
_atom_type_oxidation_number
Na1+ 1.000
Zr4+ 4.000
F1- -1.000
|
1008082.cif | #------------------------------------------------------------------------------
#$Date: 2015-01-27 21:58:39 +0200 (Tue, 27 Jan 2015) $
#$Revision: 130149 $
#$URL: svn://www.crystallography.net/cod/cif/1/00/80/1008082.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_1008082
loop_
_publ_author_name
'Muller, O'
'White, W B'
'Roy, R'
_publ_section_title
;
X-ray diffraction study of the chromates of nickel, magnesium and
cadmium
;
_journal_coden_ASTM ZEKGAX
_journal_name_full
;
Zeitschrift fuer Kristallographie, Kristallgeometrie, Kristallphysik,
Kristallchemie (-144,1977)
;
_journal_page_first 112
_journal_page_last 120
_journal_volume 130
_journal_year 1969
_chemical_formula_structural 'NI CR O4'
_chemical_formula_sum 'Cr Ni O4'
_chemical_name_systematic 'NICKEL CHROMATE'
_space_group_IT_number 63
_symmetry_cell_setting orthorhombic
_symmetry_Int_Tables_number 63
_symmetry_space_group_name_Hall '-C 2c 2'
_symmetry_space_group_name_H-M 'C m c m'
_cell_angle_alpha 90
_cell_angle_beta 90
_cell_angle_gamma 90
_cell_formula_units_Z 4
_cell_length_a 5.482
_cell_length_b 8.237
_cell_length_c 6.147
_cell_volume 277.6
_refine_ls_R_factor_all 0.112
_cod_database_code 1008082
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
x,-y,-z
x,y,1/2-z
x,-y,1/2+z
-x,-y,-z
-x,y,z
-x,-y,1/2+z
-x,y,1/2-z
1/2+x,1/2+y,z
1/2+x,1/2-y,-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,-z
1/2-x,1/2+y,z
1/2-x,1/2-y,1/2+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
Ni1 Ni2+ 4 a 0. 0. 0. 1. 0 d
Cr1 Cr6+ 4 c 0. 0.355 0.25 1. 0 d
O1 O2- 8 f 0. 0.24 0.03 1. 0 d
O2 O2- 8 g 0.26 -0.02 0.25 1. 0 d
loop_
_atom_type_symbol
_atom_type_oxidation_number
Ni2+ 2.000
Cr6+ 6.000
O2- -2.000
|
1008083.cif | #------------------------------------------------------------------------------
#$Date: 2015-01-27 21:58:39 +0200 (Tue, 27 Jan 2015) $
#$Revision: 130149 $
#$URL: svn://www.crystallography.net/cod/cif/1/00/80/1008083.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_1008083
loop_
_publ_author_name
'Muller, O'
'White, W B'
'Roy, R'
_publ_section_title
;
X-ray diffraction study of the chromates of nickel, magnesium and
cadmium
;
_journal_coden_ASTM ZEKGAX
_journal_name_full
;
Zeitschrift fuer Kristallographie, Kristallgeometrie, Kristallphysik,
Kristallchemie (-144,1977)
;
_journal_page_first 112
_journal_page_last 120
_journal_volume 130
_journal_year 1969
_chemical_formula_structural 'MG CR O4'
_chemical_formula_sum 'Cr Mg O4'
_chemical_name_systematic 'Magnesium chromate - $-alpha'
_space_group_IT_number 63
_symmetry_cell_setting orthorhombic
_symmetry_Int_Tables_number 63
_symmetry_space_group_name_Hall '-C 2c 2'
_symmetry_space_group_name_H-M 'C m c m'
_cell_angle_alpha 90
_cell_angle_beta 90
_cell_angle_gamma 90
_cell_formula_units_Z 4
_cell_length_a 5.497
_cell_length_b 8.368
_cell_length_c 6.147
_cell_volume 282.8
_refine_ls_R_factor_all 0.126
_cod_database_code 1008083
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
x,-y,-z
x,y,1/2-z
x,-y,1/2+z
-x,-y,-z
-x,y,z
-x,-y,1/2+z
-x,y,1/2-z
1/2+x,1/2+y,z
1/2+x,1/2-y,-z
1/2+x,1/2+y,1/2-z
1/2+x,1/2-y,1/2+z
1/2-x,1/2-y,-z
1/2-x,1/2+y,z
1/2-x,1/2-y,1/2+z
1/2-x,1/2+y,1/2-z
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_symmetry_multiplicity
_atom_site_Wyckoff_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
_atom_site_attached_hydrogens
_atom_site_calc_flag
Mg1 Mg2+ 4 a 0. 0. 0. 1. 0 d
Cr1 Cr6+ 4 c 0. 0.355 0.25 1. 0 d
O1 O2- 8 f 0. 0.24 0.03 1. 0 d
O2 O2- 8 g 0.26 -0.02 0.25 1. 0 d
loop_
_atom_type_symbol
_atom_type_oxidation_number
Mg2+ 2.000
Cr6+ 6.000
O2- -2.000
|
1008084.cif | #------------------------------------------------------------------------------
#$Date: 2015-01-27 21:58:39 +0200 (Tue, 27 Jan 2015) $
#$Revision: 130149 $
#$URL: svn://www.crystallography.net/cod/cif/1/00/80/1008084.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_1008084
loop_
_publ_author_name
'Muller, O'
'White, W B'
'Roy, R'
_publ_section_title
;
X-ray diffraction study of the chromates of nickel, magnesium and
cadmium
;
_journal_coden_ASTM ZEKGAX
_journal_name_full
;
Zeitschrift fuer Kristallographie, Kristallgeometrie, Kristallphysik,
Kristallchemie (-144,1977)
;
_journal_page_first 112
_journal_page_last 120
_journal_volume 130
_journal_year 1969
_chemical_formula_structural 'Cd Cr O4'
_chemical_formula_sum 'Cd Cr O4'
_chemical_name_systematic 'Cadmium chromate - $-alpha'
_space_group_IT_number 63
_symmetry_cell_setting orthorhombic
_symmetry_Int_Tables_number 63
_symmetry_space_group_name_Hall '-C 2c 2'
_symmetry_space_group_name_H-M 'C m c m'
_cell_angle_alpha 90
_cell_angle_beta 90
_cell_angle_gamma 90
_cell_formula_units_Z 4
_cell_length_a 5.678
_cell_length_b 8.723
_cell_length_c 6.926
_cell_volume 343.0
_refine_ls_R_factor_all 0.209
_cod_database_code 1008084
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
x,-y,-z
x,y,1/2-z
x,-y,1/2+z
-x,-y,-z
-x,y,z
-x,-y,1/2+z
-x,y,1/2-z
1/2+x,1/2+y,z
1/2+x,1/2-y,-z
1/2+x,1/2+y,1/2-z
1/2+x,1/2-y,1/2+z
1/2-x,1/2-y,-z
1/2-x,1/2+y,z
1/2-x,1/2-y,1/2+z
1/2-x,1/2+y,1/2-z
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_symmetry_multiplicity
_atom_site_Wyckoff_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
_atom_site_attached_hydrogens
_atom_site_calc_flag
Cd1 Cd2+ 4 a 0. 0. 0. 1. 0 d
Cr1 Cr6+ 4 c 0. 0.355 0.25 1. 0 d
O1 O2- 8 f 0. 0.24 0.03 1. 0 d
O2 O2- 8 g 0.26 -0.02 0.25 1. 0 d
loop_
_atom_type_symbol
_atom_type_oxidation_number
Cd2+ 2.000
Cr6+ 6.000
O2- -2.000
|
1008085.cif | #------------------------------------------------------------------------------
#$Date: 2015-01-27 21:58:39 +0200 (Tue, 27 Jan 2015) $
#$Revision: 130149 $
#$URL: svn://www.crystallography.net/cod/cif/1/00/80/1008085.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_1008085
loop_
_publ_author_name
'Muller, O'
'White, W B'
'Roy, R'
_publ_section_title
;
X-ray diffraction study of the chromates of nickel, magnesium and
cadmium
;
_journal_coden_ASTM ZEKGAX
_journal_name_full
;
Zeitschrift fuer Kristallographie, Kristallgeometrie, Kristallphysik,
Kristallchemie (-144,1977)
;
_journal_page_first 112
_journal_page_last 120
_journal_volume 130
_journal_year 1969
_chemical_formula_structural 'Cd Cr O4'
_chemical_formula_sum 'Cd Cr O4'
_chemical_name_systematic 'Cadmium chromate - $-beta'
_space_group_IT_number 12
_symmetry_cell_setting monoclinic
_symmetry_Int_Tables_number 12
_symmetry_space_group_name_Hall '-C 2y'
_symmetry_space_group_name_H-M 'C 1 2/m 1'
_cell_angle_alpha 90
_cell_angle_beta 101.52
_cell_angle_gamma 90
_cell_formula_units_Z 8
_cell_length_a 10.397
_cell_length_b 9.675
_cell_length_c 7.064
_cell_volume 696.3
_refine_ls_R_factor_all 0.207
_cod_database_code 1008085
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
x,-y,z
-x,-y,-z
-x,y,-z
1/2+x,1/2+y,z
1/2+x,1/2-y,z
1/2-x,1/2-y,-z
1/2-x,1/2+y,-z
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_symmetry_multiplicity
_atom_site_Wyckoff_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
_atom_site_attached_hydrogens
_atom_site_calc_flag
Cd1 Cd2+ 4 h 0. 0.185(10) 0.5 1. 0 d
Cd2 Cd2+ 4 i 0.793(10) 0. 0.114(10) 1. 0 d
Cr1 Cr6+ 4 g 0. 0.256(10) 0. 1. 0 d
Cr2 Cr6+ 4 i 0.269(10) 0. 0.394(10) 1. 0 d
O1 O2- 4 i 0.35(6) 0.5 0.46(6) 1. 0 d
O2 O2- 4 i 0.17(6) 0. 0.19(6) 1. 0 d
O3 O2- 8 j 0.13(3) 0.35(3) 0.11(3) 1. 0 d
O4 O2- 8 j 0.46(3) 0.34(3) 0.17(3) 1. 0 d
O5 O2- 8 j 0.37(3) 0.13(3) 0.48(3) 1. 0 d
loop_
_atom_type_symbol
_atom_type_oxidation_number
Cd2+ 2.000
Cr6+ 6.000
O2- -2.000
|
1008086.cif | #------------------------------------------------------------------------------
#$Date: 2015-01-27 21:58:39 +0200 (Tue, 27 Jan 2015) $
#$Revision: 130149 $
#$URL: svn://www.crystallography.net/cod/cif/1/00/80/1008086.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_1008086
loop_
_publ_author_name
'Muller, O'
'White, W B'
'Roy, R'
_publ_section_title
;
X-ray diffraction study of the chromates of nickel, magnesium and
cadmium
;
_journal_coden_ASTM ZEKGAX
_journal_name_full
;
Zeitschrift fuer Kristallographie, Kristallgeometrie, Kristallphysik,
Kristallchemie (-144,1977)
;
_journal_page_first 112
_journal_page_last 120
_journal_volume 130
_journal_year 1969
_chemical_formula_structural 'MG CR O4'
_chemical_formula_sum 'Cr Mg O4'
_chemical_name_systematic 'Magnesium chromate - $-beta'
_space_group_IT_number 12
_symmetry_cell_setting monoclinic
_symmetry_Int_Tables_number 12
_symmetry_space_group_name_Hall '-C 2y'
_symmetry_space_group_name_H-M 'C 1 2/m 1'
_cell_angle_alpha 90
_cell_angle_beta 103.68
_cell_angle_gamma 90
_cell_formula_units_Z 8
_cell_length_a 9.95
_cell_length_b 9.16
_cell_length_c 6.759
_cell_volume 598.6
_refine_ls_R_factor_all 0.157
_cod_database_code 1008086
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
x,-y,z
-x,-y,-z
-x,y,-z
1/2+x,1/2+y,z
1/2+x,1/2-y,z
1/2-x,1/2-y,-z
1/2-x,1/2+y,-z
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_symmetry_multiplicity
_atom_site_Wyckoff_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
_atom_site_attached_hydrogens
_atom_site_calc_flag
Mg1 Mg2+ 4 h 0. 0.185(10) 0.5 1. 0 d
Mg2 Mg2+ 4 i 0.793(10) 0. 0.114(10) 1. 0 d
Cr1 Cr6+ 4 g 0. 0.256(10) 0. 1. 0 d
Cr2 Cr6+ 4 i 0.269(10) 0. 0.394(10) 1. 0 d
O1 O2- 4 i 0.35(6) 0.5 0.46(6) 1. 0 d
O2 O2- 4 i 0.17(6) 0. 0.19(6) 1. 0 d
O3 O2- 8 j 0.13(3) 0.35(3) 0.11(3) 1. 0 d
O4 O2- 8 j 0.46(3) 0.34(3) 0.17(3) 1. 0 d
O5 O2- 8 j 0.37(3) 0.13(3) 0.48(3) 1. 0 d
loop_
_atom_type_symbol
_atom_type_oxidation_number
Mg2+ 2.000
Cr6+ 6.000
O2- -2.000
|
1008087.cif | #------------------------------------------------------------------------------
#$Date: 2023-04-06 15:31:51 +0300 (Thu, 06 Apr 2023) $
#$Revision: 282478 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/00/80/1008087.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_1008087
loop_
_publ_author_name
'Burns, J. H.'
'Ellison, R. D.'
'Levy, H. A.'
_publ_section_title
;
The crystal structure of the molecular addition compound xenon
difluoride - xenon tetrafluoride
;
_journal_coden_ASTM ACCRA9
_journal_issue 1
_journal_name_full 'Acta Crystallographica (1,1948-23,1967)'
_journal_page_first 11
_journal_page_last 16
_journal_paper_doi 10.1107/S0365110X65000038
_journal_volume 18
_journal_year 1965
_chemical_formula_structural 'Xe F2 Xe F4'
_chemical_formula_sum 'F6 Xe2'
_chemical_name_systematic 'Xenon(II) xenon(IV) fluoride'
_space_group_IT_number 14
_symmetry_cell_setting monoclinic
_symmetry_Int_Tables_number 14
_symmetry_space_group_name_Hall '-P 2ybc'
_symmetry_space_group_name_H-M 'P 1 21/c 1'
_cell_angle_alpha 90
_cell_angle_beta 92.67(8)
_cell_angle_gamma 90
_cell_formula_units_Z 2
_cell_length_a 6.64(1)
_cell_length_b 7.33(1)
_cell_length_c 6.40(1)
_cell_volume 311.2
_database_code_amcsd 0016029
_refine_ls_R_factor_all 0.031
_cod_database_code 1008087
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
-x,1/2+y,1/2-z
-x,-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
Xe1 Xe2+ 2 a 0. 0. 0. 1. 0 d
Xe2 Xe4+ 2 d 0.5 0. 0.5 1. 0 d
F1 F1- 4 e 0.1681(9) -0.1875(10) 0.1524(11) 1. 0 d
F2 F1- 4 e 0.5053(11) 0.0783(13) 0.2114(9) 1. 0 d
F3 F1- 4 e 0.240(1) 0.1087(10) 0.5163(13) 1. 0 d
loop_
_atom_type_symbol
_atom_type_oxidation_number
Xe2+ 2.000
Xe4+ 4.000
F1- -1.000
loop_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 AMCSD 0016029
|
1008088.cif | #------------------------------------------------------------------------------
#$Date: 2015-01-27 21:58:39 +0200 (Tue, 27 Jan 2015) $
#$Revision: 130149 $
#$URL: svn://www.crystallography.net/cod/cif/1/00/80/1008088.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_1008088
loop_
_publ_author_name
'Samaras, D'
'Collomb, A'
'Joubert, J C'
_publ_section_title
;
Determination des structures de deux ferrite mixtes nouveaux de formule
Ba La~2~ Fe~2~ O~7~ et Sr Tb~2~ Fe~2~ O~7~
;
_journal_coden_ASTM JSSCBI
_journal_name_full 'Journal of Solid State Chemistry'
_journal_page_first 337
_journal_page_last 348
_journal_paper_doi 10.1016/0022-4596(73)90142-4
_journal_volume 7
_journal_year 1973
_chemical_formula_structural 'BA LA2 FE2 O7'
_chemical_formula_sum 'Ba Fe2 La2 O7'
_chemical_name_systematic 'BARIUM DILANTHANUM DIIRON(III) OXIDE'
_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 3.9335
_cell_length_b 3.9335
_cell_length_c 20.853
_cell_volume 322.6
_refine_ls_R_factor_all 0.039
_cod_database_code 1008088
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
Ba1 Ba2+ 2 b 0. 0. 0.5 0.333 0 d
Ba2 Ba2+ 4 e 0. 0. 0.3181(3) 0.333 0 d
La1 La3+ 2 b 0. 0. 0.5 0.667 0 d
La2 La3+ 4 e 0. 0. 0.3181(3) 0.667 0 d
Fe1 Fe3+ 4 e 0. 0. 0.0967(1) 1. 0 d
O1 O2- 2 a 0. 0. 0. 1. 0 d
O2 O2- 8 g 0. 0.5 0.107(5) 1. 0 d
O3 O2- 4 e 0. 0. 0.204(4) 1. 0 d
loop_
_atom_type_symbol
_atom_type_oxidation_number
Ba2+ 2.000
La3+ 3.000
Fe3+ 3.000
O2- -2.000
|
1008089.cif | #------------------------------------------------------------------------------
#$Date: 2015-01-27 21:58:39 +0200 (Tue, 27 Jan 2015) $
#$Revision: 130149 $
#$URL: svn://www.crystallography.net/cod/cif/1/00/80/1008089.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_1008089
loop_
_publ_author_name
'Do Dinh, C'
'Bertaut, C'
_publ_section_title
;
Parametres atomiques de Ba Al~2~ O~4~ et etudes des solutions solides
Ba Fe~x~ Al~2-x~ O~4~ et Ba Ga~x~ Al~2-x~ O~4~
;
_journal_coden_ASTM BUFCAE
_journal_name_full
;
Bulletin de la Societe Francaise de Mineralogie et de Cristallographie
(72,1949-100,1977)
;
_journal_page_first 413
_journal_page_last 416
_journal_volume 88
_journal_year 1965
_chemical_formula_structural 'BA AL2 O4'
_chemical_formula_sum 'Al2 Ba O4'
_chemical_name_systematic 'BARIUM DIALUMINIUM OXIDE'
_space_group_IT_number 182
_symmetry_cell_setting hexagonal
_symmetry_Int_Tables_number 182
_symmetry_space_group_name_Hall 'P 6c 2c'
_symmetry_space_group_name_H-M 'P 63 2 2'
_cell_angle_alpha 90
_cell_angle_beta 90
_cell_angle_gamma 120
_cell_formula_units_Z 2
_cell_length_a 5.227(3)
_cell_length_b 5.227(3)
_cell_length_c 8.802(4)
_cell_volume 208.3
_refine_ls_R_factor_all 0.05
_cod_database_code 1008089
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
-y,x-y,z
y-x,-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
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
Ba1 Ba2+ 2 b 0. 0. 0.25 1. 0 d
Al1 Al3+ 4 f 0.3333 0.6667 0.051 1. 0 d
O1 O2- 2 c 0.3333 0.6667 0.25 1. 0 d
O2 O2- 6 g 0.343 0. 0. 1. 0 d
loop_
_atom_type_symbol
_atom_type_oxidation_number
Ba2+ 2.000
Al3+ 3.000
O2- -2.000
|
1008090.cif | #------------------------------------------------------------------------------
#$Date: 2015-01-27 21:58:39 +0200 (Tue, 27 Jan 2015) $
#$Revision: 130149 $
#$URL: svn://www.crystallography.net/cod/cif/1/00/80/1008090.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_1008090
loop_
_publ_author_name
'de Santis, P'
'Giglio, E'
'Ripamonti, A'
_publ_section_title
;
The crystal structure of trimeric phosphonitrilic bromide.
;
_journal_coden_ASTM JINCAO
_journal_name_full 'Journal of Inorganic and Nuclear Chemistry'
_journal_page_first 469
_journal_page_last 474
_journal_paper_doi 10.1016/0022-1902(62)80232-2
_journal_volume 24
_journal_year 1962
_chemical_formula_structural '(N P BR2)3'
_chemical_formula_sum 'Br6 N3 P3'
_chemical_name_systematic Tris(dibromophosphazene)
_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 6.63(1)
_cell_length_b 13.36(2)
_cell_length_c 14.43(2)
_cell_volume 1278.2
_refine_ls_R_factor_all 0.21
_cod_database_code 1008090
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
N1 N3- 4 c 0.58 0.25 0.137 1. 0 d
N2 N3- 8 d 0.453 0.152 -0.005 1. 0 d
P1 P5+ 4 c 0.413 0.25 -0.058 1. 0 d
P2 P5+ 8 d 0.557 0.15 0.09 1. 0 d
Br1 Br1- 4 c 0.574 0.25 -0.19 1. 0 d
Br2 Br1- 4 c 0.111 0.25 -0.098 1. 0 d
Br3 Br1- 8 d 0.851 0.071 0.082 1. 0 d
Br4 Br1- 8 d 0.38 0.05 0.18 1. 0 d
loop_
_atom_type_symbol
_atom_type_oxidation_number
N3- -3.000
P5+ 5.000
Br1- -1.000
|
1008091.cif | #------------------------------------------------------------------------------
#$Date: 2015-01-27 21:58:39 +0200 (Tue, 27 Jan 2015) $
#$Revision: 130149 $
#$URL: svn://www.crystallography.net/cod/cif/1/00/80/1008091.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_1008091
loop_
_publ_author_name
'Bertaut, E F'
'Chappert, J'
'Mareschal, J'
'Rebouillat, J P'
'Sivardiere, J'
_publ_section_title 'Structures magnetiques de Tb Fe O~3~'
_journal_coden_ASTM SSCOA4
_journal_name_full 'Solid State Communications'
_journal_page_first 293
_journal_page_last 298
_journal_paper_doi 10.1016/0038-1098(67)90276-1
_journal_volume 5
_journal_year 1967
_chemical_formula_structural 'Tb Fe O3'
_chemical_formula_sum 'Fe O3 Tb'
_chemical_name_systematic 'Terbium iron(III) oxide'
_space_group_IT_number 62
_symmetry_cell_setting orthorhombic
_symmetry_Int_Tables_number 62
_symmetry_space_group_name_Hall '-P 2c 2ab'
_symmetry_space_group_name_H-M 'P b n m'
_cell_angle_alpha 90
_cell_angle_beta 90
_cell_angle_gamma 90
_cell_formula_units_Z 4
_cell_length_a 5.326
_cell_length_b 5.602
_cell_length_c 7.635
_cell_volume 227.8
_cod_database_code 1008091
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
1/2-x,1/2+y,1/2-z
-x,-y,1/2+z
1/2+x,1/2-y,-z
-x,-y,-z
1/2+x,1/2-y,1/2+z
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
Fe1 Fe3+ 4 b 0. 0.5 0. 1. 0 d
Tb1 Tb3+ 4 c -0.0185 0.066 0.25 1. 0 d
O1 O2- 4 c 0.11 0.458 0.25 1. 0 d
O2 O2- 8 d -0.308 0.306 0.053 1. 0 d
loop_
_atom_type_symbol
_atom_type_oxidation_number
Fe3+ 3.000
Tb3+ 3.000
O2- -2.000
|
1008092.cif | #------------------------------------------------------------------------------
#$Date: 2016-02-18 17:37:37 +0200 (Thu, 18 Feb 2016) $
#$Revision: 176729 $
#$URL: svn://www.crystallography.net/cod/cif/1/00/80/1008092.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_1008092
loop_
_publ_author_name
'Buisson, G'
'Tcheou, F'
'Sayetat, F'
'Scheunemann, K'
_publ_section_title
;
Crystallographic and magnetic properties of Tb Cr O~4~ at low
temperature (X-Ray and neutron experiments)
;
_journal_coden_ASTM SSCOA4
_journal_name_full 'Solid State Communications'
_journal_page_first 871
_journal_page_last 875
_journal_paper_doi 10.1016/0038-1098(76)90226-X
_journal_volume 18
_journal_year 1976
_chemical_formula_structural 'TB CR O4'
_chemical_formula_sum 'Cr O4 Tb'
_chemical_name_systematic 'Terbium chromate(V)'
_space_group_IT_number 141
_symmetry_cell_setting tetragonal
_symmetry_space_group_name_Hall 'I 4bw 2bw -1bw'
_symmetry_space_group_name_H-M 'I 41/a m d :1'
_cell_angle_alpha 90
_cell_angle_beta 90
_cell_angle_gamma 90
_cell_formula_units_Z 4
_cell_length_a 7.166
_cell_length_b 7.166
_cell_length_c 6.281
_cell_volume 322.5
_refine_ls_R_factor_all 0.026
_cod_original_sg_symbol_H-M 'I 41/a m d S'
_cod_database_code 1008092
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
-x,-y,z
x,1/2+y,1/4-z
-x,1/2-y,1/4-z
-x,y,z
x,-y,z
-x,1/2+y,1/4-z
x,1/2-y,1/4-z
y,x,-z
-y,-x,-z
y,1/2+x,1/4+z
-y,1/2-x,1/4+z
-y,x,-z
y,-x,-z
-y,1/2+x,1/4+z
y,1/2-x,1/4+z
1/2+x,1/2+y,1/2+z
1/2-x,1/2-y,1/2+z
1/2+x,y,3/4-z
1/2-x,-y,3/4-z
1/2-x,1/2+y,1/2+z
1/2+x,1/2-y,1/2+z
1/2-x,y,3/4-z
1/2+x,-y,3/4-z
1/2+y,1/2+x,1/2-z
1/2-y,1/2-x,1/2-z
1/2+y,x,3/4+z
1/2-y,-x,3/4+z
1/2-y,1/2+x,1/2-z
1/2+y,1/2-x,1/2-z
1/2-y,x,3/4+z
1/2+y,-x,3/4+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
Tb1 Tb3+ 4 a 0. 0. 0. 1. 0 d
Cr1 Cr5+ 4 b 0. 0. 0.5 1. 0 d
O1 O2- 16 h 0. 0.181(2) 0.327(2) 1. 0 d
loop_
_atom_type_symbol
_atom_type_oxidation_number
Tb3+ 3.000
Cr5+ 5.000
O2- -2.000
|
1008093.cif | #------------------------------------------------------------------------------
#$Date: 2015-01-27 21:58:39 +0200 (Tue, 27 Jan 2015) $
#$Revision: 130149 $
#$URL: svn://www.crystallography.net/cod/cif/1/00/80/1008093.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_1008093
loop_
_publ_author_name
'Bertaut, E F'
'Vincent, H'
_publ_section_title
;
Etude par diffraction neutronique de la forme ordonnee de l'
orthotitanate de manganese - structure cristalline et structure
magnetique
;
_journal_coden_ASTM SSCOA4
_journal_name_full 'Solid State Communications'
_journal_page_first 269
_journal_page_last 275
_journal_paper_doi 10.1016/0038-1098(68)90102-6
_journal_volume 6
_journal_year 1968
_chemical_formula_structural 'Mn2 Ti O4'
_chemical_formula_sum 'Mn2 O4 Ti'
_chemical_name_systematic 'Dimanganese titanium oxide'
_space_group_IT_number 95
_symmetry_cell_setting tetragonal
_symmetry_Int_Tables_number 95
_symmetry_space_group_name_Hall 'P 4cw 2c'
_symmetry_space_group_name_H-M 'P 43 2 2'
_cell_angle_alpha 90
_cell_angle_beta 90
_cell_angle_gamma 90
_cell_formula_units_Z 4
_cell_length_a 6.170(3)
_cell_length_b 6.170(3)
_cell_length_c 8.564(3)
_cell_volume 326.0
_refine_ls_R_factor_all 0.08
_cod_database_code 1008093
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
-x,-y,1/2+z
-y,x,3/4+z
y,-x,1/4+z
-x,y,-z
x,-y,1/2-z
y,x,1/4-z
-y,-x,3/4-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
O1 O2- 8 d 0.272(3) 0.011(2) 0.009(3) 1. 0 d
O2 O2- 8 d 0.292(3) 0.521(2) 0.015(3) 1. 0 d
Ti1 Ti4+ 4 b 0.5 0.247(8) 0. 1. 0 d
Mn1 Mn2+ 4 a 0. 0.242(8) 0. 1. 0 d
Mn2 Mn2+ 4 c 0.241(5) 0.241(5) 0.625 1. 0 d
loop_
_atom_type_symbol
_atom_type_oxidation_number
O2- -2.000
Ti4+ 4.000
Mn2+ 2.000
|
1008094.cif | #------------------------------------------------------------------------------
#$Date: 2016-12-27 16:57:15 +0200 (Tue, 27 Dec 2016) $
#$Revision: 189454 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/00/80/1008094.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_1008094
loop_
_publ_author_name
'Klein, S.'
'Reinen, D.'
_publ_section_title
;
The Structure of the Low-Temperature \g-Modification of Cs~2~PbCu(NO~2~)~6~:
A Powder Neutron Diffraction Study at 160 K
;
_journal_coden_ASTM JSSCBI
_journal_name_full 'Journal of Solid State Chemistry'
_journal_page_first 311
_journal_page_last 319
_journal_paper_doi 10.1016/S0022-4596(80)80025-9
_journal_volume 32
_journal_year 1980
_chemical_formula_structural 'Cs2 Pb Cu (N O2)6'
_chemical_formula_sum 'Cs2 Cu N6 O12 Pb'
_chemical_name_systematic 'Dicaesium lead hexanitrocuprate - \g'
_space_group_IT_number 15
_symmetry_cell_setting monoclinic
_symmetry_Int_Tables_number 15
_symmetry_space_group_name_Hall '-B 2b'
_symmetry_space_group_name_H-M 'B 1 1 2/b'
_cell_angle_alpha 90
_cell_angle_beta 90
_cell_angle_gamma 90.10(1)
_cell_formula_units_Z 8
_cell_length_a 7.734(3)
_cell_length_b 15.531(6)
_cell_length_c 21.376(8)
_cell_volume 2567.6
_cod_database_code 1008094
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
-x,1/2-y,z
-x,-y,-z
x,1/2+y,-z
1/2+x,y,1/2+z
1/2-x,1/2-y,1/2+z
1/2-x,-y,1/2-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
Cs1 Cs1+ 8 f 0.125 0.375 0.125 1. 0 d
Cs2 Cs1+ 8 f -0.375 0.875 0.125 1. 0 d
Pb1 Pb2+ 8 f 0. 0. 0.25 0.5 0 d
Pb2 Pb2+ 8 f 0.5 0.5 0.25 0.5 0 d
Cu1 Cu2+ 4 a 0. 0. 0. 1. 0 d
Cu2 Cu2+ 4 a 0.5 0.5 0. 1. 0 d
N1 N3+ 8 f 0. 0. 0.0969(6) 1. 0 d
N2 N3+ 8 f 0.5 0.5 0.0969(6) 1. 0 d
N3 N3+ 8 f 0.928(7) 0.928(7) 0. 1. 0 d
N4 N3+ 8 f 0.7100(7) 0.7100(7) 0. 1. 0 d
N5 N3+ 8 f 0.8950(7) 0.1050(7) 0. 1. 0 d
N6 N3+ 8 f 0.5964(7) 0.4036(7) 0. 1. 0 d
O1 O2- 8 f 0.951(2) 0.049(2) 0.1251(14) 1. 0 d
O2 O2- 8 f 0.049(2) 0.951(2) 0.1251(14) 1. 0 d
O3 O2- 8 f 0.451(2) 0.549(2) 0.1251(14) 1. 0 d
O4 O2- 8 f 0.549(2) 0.451(2) 0.1251(14) 1. 0 d
O5 O2- 8 f 0.2588(15) 0.2588(15) -0.0498(12) 1. 0 d
O6 O2- 8 f 0.2588(15) 0.2588(15) 0.0498(12) 1. 0 d
O7 O2- 8 f 0.2412(15) 0.7588(15) 0.0498(12) 1. 0 d
O8 O2- 8 f 0.2412(15) 0.7588(15) -0.0498(12) 1. 0 d
O9 O2- 8 f 0.9626(12) 0.2242(16) 0. 1. 0 d
O10 O2- 8 f 0.7758(12) 0.0374(16) 0. 1. 0 d
O11 O2- 8 f 0.7242(12) 0.4626(16) 0. 1. 0 d
O12 O2- 8 f 0.5374(12) 0.7242(16) 0. 1. 0 d
loop_
_atom_type_symbol
_atom_type_oxidation_number
Cs1+ 1.000
Pb2+ 2.000
Cu2+ 2.000
N3+ 3.000
O2- -2.000
|
1008095.cif | #------------------------------------------------------------------------------
#$Date: 2016-02-14 16:26:36 +0200 (Sun, 14 Feb 2016) $
#$Revision: 176435 $
#$URL: svn://www.crystallography.net/cod/cif/1/00/80/1008095.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_1008095
loop_
_publ_author_name
'Lucat, C'
'Portier, J'
'Reau, J M'
'Hagenmueller, P'
'Soubeyroux, J L'
_publ_section_title
;
Etude par diffraction de neutrons de la solution solide Pb~1-x~ Bi~x~
F~2+x~: Correlations entre structure et conductivite ionique
;
_journal_coden_ASTM JSSCBI
_journal_name_full 'Journal of Solid State Chemistry'
_journal_page_first 279
_journal_page_last 287
_journal_paper_doi 10.1016/S0022-4596(80)80021-1
_journal_volume 32
_journal_year 1980
_chemical_formula_structural 'Pb.95 Bi0.05 F2.05'
_chemical_formula_sum 'Bi0.05 F2.05 Pb0.95'
_chemical_name_systematic 'Lead fluoride - Bi-doped'
_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 5.939(2)
_cell_length_b 5.939(2)
_cell_length_c 5.939(2)
_cell_volume 209.5
_refine_ls_R_factor_all 0.0167
_cod_original_formula_sum 'Bi.05 F2.05 Pb.95'
_cod_database_code 1008095
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
Bi1 Bi3+ 4 a 0. 0. 0. 0.05 0 d
F1 F1- 8 c 0.25 0.25 0.25 0.92 0 d
F2 F1- 48 i 0.395(14) 0.395(14) 0.5 0.0133 0 d
F3 F1- 32 f 0.388(21) 0.388(21) 0.388(21) 0.0063 0 d
loop_
_atom_type_symbol
_atom_type_oxidation_number
Pb2+ 2.000
Bi3+ 3.000
F1- -1.000
|
1008096.cif | #------------------------------------------------------------------------------
#$Date: 2016-02-14 16:26:36 +0200 (Sun, 14 Feb 2016) $
#$Revision: 176435 $
#$URL: svn://www.crystallography.net/cod/cif/1/00/80/1008096.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_1008096
loop_
_publ_author_name
'Lucat, C'
'Portier, J'
'Reau, J M'
'Hagenmueller, P'
'Soubeyroux, J L'
_publ_section_title
;
Etude par diffraction de neutrons de la solution solide Pb~1-x~ Bi~x~
F~2+x~: Correlations entre structure et conductivite ionique
;
_journal_coden_ASTM JSSCBI
_journal_name_full 'Journal of Solid State Chemistry'
_journal_page_first 279
_journal_page_last 287
_journal_paper_doi 10.1016/S0022-4596(80)80021-1
_journal_volume 32
_journal_year 1980
_chemical_formula_structural 'Pb.90 Bi.10 F2.10'
_chemical_formula_sum 'Bi0.1 F2.1 Pb0.9'
_chemical_name_systematic 'Lead 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 5.932(2)
_cell_length_b 5.932(2)
_cell_length_c 5.932(2)
_cell_volume 208.7
_refine_ls_R_factor_all 0.0175
_cod_original_formula_sum 'Bi.1 F2.1 Pb.9'
_cod_database_code 1008096
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
Bi1 Bi3+ 4 a 0. 0. 0. 0.1 0 d
F1 F1- 8 c 0.25 0.25 0.25 0.875 0 d
F2 F1- 48 i 0.397(11) 0.397(11) 0.5 0.0217 0 d
F3 F1- 32 f 0.35(3) 0.35(3) 0.35(3) 0.0113 0 d
loop_
_atom_type_symbol
_atom_type_oxidation_number
Pb2+ 2.000
Bi3+ 3.000
F1- -1.000
|
1008097.cif | #------------------------------------------------------------------------------
#$Date: 2016-02-14 16:26:36 +0200 (Sun, 14 Feb 2016) $
#$Revision: 176435 $
#$URL: svn://www.crystallography.net/cod/cif/1/00/80/1008097.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_1008097
loop_
_publ_author_name
'Lucat, C'
'Portier, J'
'Reau, J M'
'Hagenmueller, P'
'Soubeyroux, J L'
_publ_section_title
;
Etude par diffraction de neutrons de la solution solide Pb~1-x~ Bi~x~
F~2+x~: Correlations entre structure et conductivite ionique
;
_journal_coden_ASTM JSSCBI
_journal_name_full 'Journal of Solid State Chemistry'
_journal_page_first 279
_journal_page_last 287
_journal_paper_doi 10.1016/S0022-4596(80)80021-1
_journal_volume 32
_journal_year 1980
_chemical_formula_structural 'Pb.85 Bi.15 F2.15'
_chemical_formula_sum 'Bi0.15 F2.15 Pb0.85'
_chemical_name_systematic 'Lead 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 5.926(2)
_cell_length_b 5.926(2)
_cell_length_c 5.926(2)
_cell_volume 208.1
_refine_ls_R_factor_all 0.018
_cod_original_formula_sum 'Bi.15 F2.15 Pb.85'
_cod_database_code 1008097
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
Bi1 Bi3+ 4 a 0. 0. 0. 0.15 0 d
F1 F1- 8 c 0.25 0.25 0.25 0.855 0 d
F2 F1- 48 i 0.386(5) 0.386(5) 0.5 0.03 0 d
F3 F1- 32 f 0.345(20) 0.345(20) 0.345(20) 0.01 0 d
loop_
_atom_type_symbol
_atom_type_oxidation_number
Pb2+ 2.000
Bi3+ 3.000
F1- -1.000
|
1008098.cif | #------------------------------------------------------------------------------
#$Date: 2016-02-14 16:26:36 +0200 (Sun, 14 Feb 2016) $
#$Revision: 176435 $
#$URL: svn://www.crystallography.net/cod/cif/1/00/80/1008098.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_1008098
loop_
_publ_author_name
'Lucat, C'
'Portier, J'
'Reau, J M'
'Hagenmueller, P'
'Soubeyroux, J L'
_publ_section_title
;
Etude par diffraction de neutrons de la solution solide Pb~1-x~ Bi~x~
F~2+x~: Correlations entre structure et conductivite ionique
;
_journal_coden_ASTM JSSCBI
_journal_name_full 'Journal of Solid State Chemistry'
_journal_page_first 279
_journal_page_last 287
_journal_paper_doi 10.1016/S0022-4596(80)80021-1
_journal_volume 32
_journal_year 1980
_chemical_formula_structural 'Pb.75 Bi.25 F2.25'
_chemical_formula_sum 'Bi0.25 F2.25 Pb0.75'
_chemical_name_systematic 'Lead 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 5.919(2)
_cell_length_b 5.919(2)
_cell_length_c 5.919(2)
_cell_volume 207.4
_refine_ls_R_factor_all 0.027
_cod_original_formula_sum 'Bi.25 F2.25 Pb.75'
_cod_database_code 1008098
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. 0.75 0 d
Bi1 Bi3+ 4 a 0. 0. 0. 0.25 0 d
F1 F1- 8 c 0.25 0.25 0.25 0.83 0 d
F2 F1- 48 i 0.384(3) 0.384(3) 0.5 0.0417 0 d
F3 F1- 32 f 0.360(8) 0.360(8) 0.360(8) 0.0113 0 d
loop_
_atom_type_symbol
_atom_type_oxidation_number
Pb2+ 2.000
Bi3+ 3.000
F1- -1.000
|
1008099.cif | #------------------------------------------------------------------------------
#$Date: 2016-02-14 16:26:36 +0200 (Sun, 14 Feb 2016) $
#$Revision: 176435 $
#$URL: svn://www.crystallography.net/cod/cif/1/00/80/1008099.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_1008099
loop_
_publ_author_name
'Lucat, C'
'Portier, J'
'Reau, J M'
'Hagenmueller, P'
'Soubeyroux, J L'
_publ_section_title
;
Etude par diffraction de neutrons de la solution solide Pb~1-x~ Bi~x~
F~2+x~: Correlations entre structure et conductivite ionique
;
_journal_coden_ASTM JSSCBI
_journal_name_full 'Journal of Solid State Chemistry'
_journal_page_first 279
_journal_page_last 287
_journal_paper_doi 10.1016/S0022-4596(80)80021-1
_journal_volume 32
_journal_year 1980
_chemical_formula_structural 'Pb.70 Bi.30 F2.30'
_chemical_formula_sum 'Bi0.3 F2.3 Pb0.7'
_chemical_name_systematic 'Lead 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 5.913(2)
_cell_length_b 5.913(2)
_cell_length_c 5.913(2)
_cell_volume 206.7
_refine_ls_R_factor_all 0.025
_cod_original_formula_sum 'Bi.3 F2.3 Pb.7'
_cod_database_code 1008099
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. 0.7 0 d
Bi1 Bi3+ 4 a 0. 0. 0. 0.3 0 d
F1 F1- 8 c 0.25 0.25 0.25 0.82 0 d
F2 F1- 48 i 0.383(2) 0.383(2) 0.5 0.045 0 d
F3 F1- 32 f 0.368(8) 0.368(8) 0.368(8) 0.015 0 d
loop_
_atom_type_symbol
_atom_type_oxidation_number
Pb2+ 2.000
Bi3+ 3.000
F1- -1.000
|
1008100.cif | #------------------------------------------------------------------------------
#$Date: 2016-02-14 16:26:36 +0200 (Sun, 14 Feb 2016) $
#$Revision: 176435 $
#$URL: svn://www.crystallography.net/cod/cif/1/00/81/1008100.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_1008100
loop_
_publ_author_name
'Lucat, C'
'Portier, J'
'Reau, J M'
'Hagenmueller, P'
'Soubeyroux, J L'
_publ_section_title
;
Etude par diffraction de neutrons de la solution solide Pb~1-x~ Bi~x~
F~2+x~: Correlations entre structure et conductivite ionique
;
_journal_coden_ASTM JSSCBI
_journal_name_full 'Journal of Solid State Chemistry'
_journal_page_first 279
_journal_page_last 287
_journal_paper_doi 10.1016/S0022-4596(80)80021-1
_journal_volume 32
_journal_year 1980
_chemical_formula_structural 'Pb.60 Bi.40 F2.40'
_chemical_formula_sum 'Bi0.4 F2.4 Pb0.6'
_chemical_name_systematic 'Lead 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 5.905(2)
_cell_length_b 5.905(2)
_cell_length_c 5.905(2)
_cell_volume 205.9
_refine_ls_R_factor_all 0.0311
_cod_original_formula_sum 'Bi.4 F2.4 Pb.6'
_cod_database_code 1008100
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. 0.6 0 d
Bi1 Bi3+ 4 a 0. 0. 0. 0.4 0 d
F1 F1- 8 c 0.25 0.25 0.25 0.76 0 d
F2 F1- 48 i 0.382(2) 0.382(2) 0.5 0.0608 0 d
F3 F1- 32 f 0.354(2) 0.354(2) 0.354(2) 0.0188 0 d
loop_
_atom_type_symbol
_atom_type_oxidation_number
Pb2+ 2.000
Bi3+ 3.000
F1- -1.000
|
1008101.cif | #------------------------------------------------------------------------------
#$Date: 2016-02-14 16:26:36 +0200 (Sun, 14 Feb 2016) $
#$Revision: 176435 $
#$URL: svn://www.crystallography.net/cod/cif/1/00/81/1008101.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_1008101
loop_
_publ_author_name
'Lucat, C'
'Portier, J'
'Reau, J M'
'Hagenmueller, P'
'Soubeyroux, J L'
_publ_section_title
;
Etude par diffraction de neutrons de la solution solide Pb~1-x~ Bi~x~
F~2+x~: Correlations entre structure et conductivite ionique
;
_journal_coden_ASTM JSSCBI
_journal_name_full 'Journal of Solid State Chemistry'
_journal_page_first 279
_journal_page_last 287
_journal_paper_doi 10.1016/S0022-4596(80)80021-1
_journal_volume 32
_journal_year 1980
_chemical_formula_structural 'Pb.50 Bi.50 F2.50'
_chemical_formula_sum 'Bi0.5 F2.5 Pb0.5'
_chemical_name_systematic 'Lead bismuth fluoride (0.5/0.5/2.5)'
_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 5.894(2)
_cell_length_b 5.894(2)
_cell_length_c 5.894(2)
_cell_volume 204.8
_refine_ls_R_factor_all 0.0495
_cod_original_formula_sum 'Bi.5 F2.5 Pb.5'
_cod_database_code 1008101
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. 0.5 0 d
Bi1 Bi3+ 4 a 0. 0. 0. 0.5 0 d
F1 F1- 8 c 0.25 0.25 0.25 0.76 0 d
F2 F1- 48 i 0.377(2) 0.377(2) 0.5 0.0775 0 d
F3 F1- 32 f 0.362(2) 0.362(2) 0.362(2) 0.0063 0 d
loop_
_atom_type_symbol
_atom_type_oxidation_number
Pb2+ 2.000
Bi3+ 3.000
F1- -1.000
|
1008102.cif | #------------------------------------------------------------------------------
#$Date: 2015-01-27 21:58:39 +0200 (Tue, 27 Jan 2015) $
#$Revision: 130149 $
#$URL: svn://www.crystallography.net/cod/cif/1/00/81/1008102.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_1008102
loop_
_publ_author_name
'Boudjada, A'
'Tranqui, D'
'Guitel, J C'
_publ_section_title
;
Structure d'un Orthophosphate Acide Mixte de Zinc Ammonium Monohydrate:
Zn (N H~4~) H~3~ (P O~4~)~2~ (H~2~ O)
;
_journal_coden_ASTM ACBCAR
_journal_name_full 'Acta Crystallographica B (24,1968-38,1982)'
_journal_page_first 1176
_journal_page_last 1178
_journal_paper_doi 10.1107/S0567740880005511
_journal_volume 36
_journal_year 1980
_chemical_formula_structural '(N H4) Zn H3 (P O4)2 (H2 O)'
_chemical_formula_sum 'H9 N O9 P2 Zn'
_chemical_name_systematic
;
Ammonium zinc trihydrogenbis(phosphate) hydrate
;
_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 116.25(1)
_cell_angle_beta 108.21(1)
_cell_angle_gamma 84.14(1)
_cell_formula_units_Z 2
_cell_length_a 7.687(1)
_cell_length_b 8.049(1)
_cell_length_c 8.060(1)
_cell_volume 424.5
_refine_ls_R_factor_all 0.024
_cod_database_code 1008102
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
N1 N3- 2 i 0.0625(2) 0.1908(2) 0.4254(2) 1. 4 d
Zn1 Zn2+ 2 i 0.24209(2) 0.47461(2) 0.23714(2) 1. 0 d
P1 P5+ 2 i 0.11903(5) 0.75256(5) 0.04823(5) 1. 0 d
P2 P5+ 2 i 0.42141(5) 0.75985(5) 0.67992(5) 1. 0 d
O1 O2- 2 i 0.2343(2) 0.9100(2) 0.0766(2) 1. 1 d
O2 O2- 2 i 0.0179(2) 0.8238(2) 0.2092(2) 1. 1 d
O3 O2- 2 i 0.2390(2) 0.5962(2) 0.0746(2) 1. 1 d
O4 O2- 2 i -0.0246(2) 0.6761(2) -0.1514(2) 1. 1 d
O5 O2- 2 i 0.5438(2) 0.8439(2) 0.6107(2) 1. 1 d
O6 O2- 2 i 0.5346(2) 0.6567(2) 0.7924(2) 1. 1 d
O7 O2- 2 i 0.3373(2) 0.9308(2) 0.8152(2) 1. 1 d
O8 O2- 2 i 0.2681(2) 0.6438(2) 0.5042(2) 1. 1 d
O9 O2- 2 i 0.3583(2) 0.2827(2) 0.7808(2) 1. 2 d
H1 H1+ 2 i -1. -1. -1. 9. 0 dum
loop_
_atom_type_symbol
_atom_type_oxidation_number
N3- -3.000
Zn2+ 2.000
P5+ 5.000
O2- -2.000
H1+ 1.000
|
1008103.cif | #------------------------------------------------------------------------------
#$Date: 2015-01-27 21:58:39 +0200 (Tue, 27 Jan 2015) $
#$Revision: 130149 $
#$URL: svn://www.crystallography.net/cod/cif/1/00/81/1008103.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_1008103
loop_
_publ_author_name
'le Page, Y'
'Strobel, P'
_publ_section_title
;
Structure of Lithium Yttrium Bismolybdate(VI)
;
_journal_coden_ASTM ACBCAR
_journal_name_full 'Acta Crystallographica B (24,1968-38,1982)'
_journal_page_first 1919
_journal_page_last 1920
_journal_paper_doi 10.1107/S0567740880007467
_journal_volume 36
_journal_year 1980
_chemical_formula_structural 'Li Y (Mo O4)2'
_chemical_formula_sum 'Li Mo2 O8 Y'
_chemical_name_systematic 'Lithium yttrium molybdate'
_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 100.26(1)
_cell_angle_beta 113.73(1)
_cell_angle_gamma 71.94(1)
_cell_formula_units_Z 2
_cell_length_a 6.7296(6)
_cell_length_b 10.2792(7)
_cell_length_c 5.1916(5)
_cell_volume 312.0
_exptl_crystal_density_meas 4.35
_refine_ls_R_factor_all 0.06
_cod_database_code 1008103
loop_
_symmetry_equiv_pos_as_xyz
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
Mo1 0.0091(5) -0.0027(4) 0.0036(4) 0.0086(5) -0.0004(4) 0.0079(4)
Mo2 0.0130(5) -0.0018(4) 0.0039(4) 0.0080(5) 0.0009(4) 0.0098(5)
Y1 0.0232(7) -0.0060(6) 0.0082(6) 0.0233(7) 0.0009(6) 0.0213(6)
O1 0.0146(46) -0.0043(49) 0.0062(36) 0.0167(49) .0000(36) 0.0158(43)
O2 0.0116(43) -0.0033(37) 0.0063(34) 0.0138(46) 0.0006(34) 0.0126(40)
O3 0.0256(54) -0.0052(45) 0.0161(44) 0.0192(54) -0.0049(42) 0.0299(53)
O4 0.0161(46) -0.0035(38) 0.0013(36) 0.0106(45) 0.0004(36) 0.0169(44)
O5 0.0217(49) -0.0004(39) 0.0085(37) 0.0108(45) 0.0019(35) 0.0151(43)
O6 0.0178(47) -0.0030(39) 0.0086(37) 0.0143(48) 0.0041(36) 0.0181(44)
O7 0.0168(48) -0.0044(43) 0.0055(38) 0.0255(56) 0.0025(40) 0.0172(45)
O8 0.0292(54) -0.0099(43) 0.0085(39) 0.0156(49) 0.0003(37) 0.0151(43)
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 Mo6+ 2 i 0.2999(2) 0.6796(1) 0.4633(2) 1. 0 d
Mo2 Mo6+ 2 i 0.1541(2) 0.1998(1) 0.2368(2) 1. 0 d
Y1 Y3+ 2 i 0.2274(2) 0.4402(2) -0.1513(3) 1. 0 d
Li1 Li1+ 2 i 0.3865(43) 0.8852(28) 0.0590(51) 1. 0 d
O1 O2- 2 i 0.4347(14) 0.5714(9) 0.2375(17) 1. 0 d
O2 O2- 2 i 0.1164(14) 0.5930(9) 0.4996(16) 1. 0 d
O3 O2- 2 i 0.3122(17) 0.0686(10) 0.085(2) 1. 0 d
O4 O2- 2 i 0.4985(15) 0.7068(9) 0.8004(17) 1. 0 d
O5 O2- 2 i 0.1762(15) 0.8369(9) 0.3191(17) 1. 0 d
O6 O2- 2 i 0.0422(15) 0.3595(9) 0.0570(17) 1. 0 d
O7 O2- 2 i 0.3244(15) 0.228(1) -0.4041(18) 1. 0 d
O8 O2- 2 i -0.0559(16) 0.1378(10) 0.2462(18) 1. 0 d
loop_
_atom_type_symbol
_atom_type_oxidation_number
Mo6+ 6.000
Y3+ 3.000
Li1+ 1.000
O2- -2.000
|
1008104.cif | #------------------------------------------------------------------------------
#$Date: 2015-01-27 21:58:39 +0200 (Tue, 27 Jan 2015) $
#$Revision: 130149 $
#$URL: svn://www.crystallography.net/cod/cif/1/00/81/1008104.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_1008104
loop_
_publ_author_name
'Pernet, M'
'Quezel, G'
'Coing-Boyat, J'
'Bertaut, E F'
_publ_section_title
;
Structures magnetiques des chromates de cobalt et de nickel
;
_journal_coden_ASTM BUFCAE
_journal_name_full
;
Bulletin de la Societe Francaise de Mineralogie et de Cristallographie
(72,1949-100,1977)
;
_journal_page_first 264
_journal_page_last 273
_journal_volume 92
_journal_year 1969
_chemical_formula_structural 'Co Cr O4'
_chemical_formula_sum 'Co Cr O4'
_chemical_name_systematic 'Cobalt chromate'
_space_group_IT_number 63
_symmetry_cell_setting orthorhombic
_symmetry_Int_Tables_number 63
_symmetry_space_group_name_Hall '-C 2c 2'
_symmetry_space_group_name_H-M 'C m c m'
_cell_angle_alpha 90
_cell_angle_beta 90
_cell_angle_gamma 90
_cell_formula_units_Z 4
_cell_length_a 5.524
_cell_length_b 8.308
_cell_length_c 6.234
_cell_volume 286.1
_refine_ls_R_factor_all 0.057
_cod_database_code 1008104
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
x,-y,-z
x,y,1/2-z
x,-y,1/2+z
-x,-y,-z
-x,y,z
-x,-y,1/2+z
-x,y,1/2-z
1/2+x,1/2+y,z
1/2+x,1/2-y,-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,-z
1/2-x,1/2+y,z
1/2-x,1/2-y,1/2+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
Co1 Co2+ 4 a 0. 0. 0. 1. 0 d
Cr1 Cr6+ 4 c 0. 0.357(2) 0.25 1. 0 d
O1 O2- 8 f 0. 0.240(1) 0.033(1) 1. 0 d
O2 O2- 8 g 0.250(2) 0.472(1) 0.25 1. 0 d
loop_
_atom_type_symbol
_atom_type_oxidation_number
Co2+ 2.000
Cr6+ 6.000
O2- -2.000
|
1008105.cif | #------------------------------------------------------------------------------
#$Date: 2015-01-27 21:58:39 +0200 (Tue, 27 Jan 2015) $
#$Revision: 130149 $
#$URL: svn://www.crystallography.net/cod/cif/1/00/81/1008105.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_1008105
loop_
_publ_author_name
'Pernet, M'
'Quezel, G'
'Coing-Boyat, J'
'Bertaut, E F'
_publ_section_title
;
Structures magnetiques des chromates de cobalt et de nickel
;
_journal_coden_ASTM BUFCAE
_journal_name_full
;
Bulletin de la Societe Francaise de Mineralogie et de Cristallographie
(72,1949-100,1977)
;
_journal_page_first 264
_journal_page_last 273
_journal_volume 92
_journal_year 1969
_chemical_formula_structural 'Ni Cr O4'
_chemical_formula_sum 'Cr Ni O4'
_chemical_name_systematic 'Nickel chromate'
_space_group_IT_number 63
_symmetry_cell_setting orthorhombic
_symmetry_Int_Tables_number 63
_symmetry_space_group_name_Hall '-C 2c 2'
_symmetry_space_group_name_H-M 'C m c m'
_cell_angle_alpha 90
_cell_angle_beta 90
_cell_angle_gamma 90
_cell_formula_units_Z 4
_cell_length_a 5.484
_cell_length_b 8.22
_cell_length_c 6.127
_cell_volume 276.2
_refine_ls_R_factor_all 0.11
_cod_database_code 1008105
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
x,-y,-z
x,y,1/2-z
x,-y,1/2+z
-x,-y,-z
-x,y,z
-x,-y,1/2+z
-x,y,1/2-z
1/2+x,1/2+y,z
1/2+x,1/2-y,-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,-z
1/2-x,1/2+y,z
1/2-x,1/2-y,1/2+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
Ni1 Ni3+ 4 a 0. 0. 0. 1. 0 d
Cr1 Cr5+ 4 c 0. 0.350(5) 0.25 1. 0 d
O1 O2- 8 f 0. 0.239(2) 0.036(3) 1. 0 d
O2 O2- 8 g 0.268(5) 0.469(2) 0.25 1. 0 d
loop_
_atom_type_symbol
_atom_type_oxidation_number
Ni3+ 3.000
Cr5+ 5.000
O2- -2.000
|
1008106.cif | #------------------------------------------------------------------------------
#$Date: 2018-07-07 04:59:37 +0300 (Sat, 07 Jul 2018) $
#$Revision: 208902 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/00/81/1008106.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_1008106
loop_
_publ_author_name
'Spinat, P'
'Fruchart, R'
'Kabbani, M'
'Herpin, P'
_publ_section_title 'Structure de Mn~5~ Si C'
_journal_coden_ASTM BUFCAE
_journal_name_full
;
Bulletin de la Societe Francaise de Mineralogie et de Cristallographie
(72,1949-100,1977)
;
_journal_page_first 171
_journal_page_last 184
_journal_volume 93
_journal_year 1970
_chemical_formula_structural 'Mo Mn4 Si C'
_chemical_formula_sum 'C Mn4 Mo Si'
_chemical_name_systematic
;
Molybdenum manganese silicide carbide (1/4/1/1)
;
_space_group_IT_number 36
_symmetry_cell_setting orthorhombic
_symmetry_Int_Tables_number 36
_symmetry_space_group_name_Hall 'C 2c -2'
_symmetry_space_group_name_H-M 'C m c 21'
_cell_angle_alpha 90
_cell_angle_beta 90
_cell_angle_gamma 90
_cell_formula_units_Z 8
_cell_length_a 10.198
_cell_length_b 8.035
_cell_length_c 7.63
_cell_volume 625.2
_refine_ls_R_factor_all 0.1
_cod_depositor_comments
;
Correcting the summary chemical formula by changing it from 'Mn4 Mo Si'
to 'C Mn4 Mo Si'.
Antanas Vaitkus,
2018-07-07
;
_cod_database_code 1008106
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
-x,y,z
-x,-y,1/2+z
x,-y,1/2+z
1/2+x,1/2+y,z
1/2-x,1/2+y,z
1/2-x,1/2-y,1/2+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
Mo1 Mo0 8 b 0.1404 0.3326 0.3468 0.5 0 d
Mo2 Mo0 8 b 0.1466 0.3373 0. 0.5 0 d
Mn1 Mn0 8 b 0.1404 0.3326 0.3468 0.5 0 d
Mn2 Mn0 4 a 0. 0.4456 0.6284 1. 0 d
Mn3 Mn0 4 a 0. 0.1156 0.1195 1. 0 d
Mn4 Mn0 8 b 0.1269 0.0046 0.4143 1. 0 d
Mn5 Mn0 8 b 0.1227 0.1792 0.6194 1. 0 d
Mn6 Mn0 8 b 0.1466 0.3373 0. 0.5 0 d
Si1 Si0 8 b 0.2575 0.0834 0.216 1. 0 d
C1 C0 4 a 0. 0.188 0.47 1. 0 d
C2 C0 4 a 0. 0.188 0.906 1. 0 d
loop_
_atom_type_symbol
_atom_type_oxidation_number
Mo0 0.000
Mn0 0.000
Si0 0.000
C0 0.000
|
1008107.cif | #------------------------------------------------------------------------------
#$Date: 2018-07-07 04:59:37 +0300 (Sat, 07 Jul 2018) $
#$Revision: 208902 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/00/81/1008107.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_1008107
loop_
_publ_author_name
'Spinat, P'
'Fruchart, R'
'Kabbani, M'
'Herpin, P'
_publ_section_title 'Structure de Mn~5~ Si C'
_journal_coden_ASTM BUFCAE
_journal_name_full
;
Bulletin de la Societe Francaise de Mineralogie et de Cristallographie
(72,1949-100,1977)
;
_journal_page_first 171
_journal_page_last 184
_journal_volume 93
_journal_year 1970
_chemical_formula_structural 'Mn5 Si C'
_chemical_formula_sum 'C Mn5 Si'
_chemical_name_systematic 'Manganese silicide carbide (5/1/1)'
_space_group_IT_number 36
_symmetry_cell_setting orthorhombic
_symmetry_Int_Tables_number 36
_symmetry_space_group_name_Hall 'C 2c -2'
_symmetry_space_group_name_H-M 'C m c 21'
_cell_angle_alpha 90
_cell_angle_beta 90
_cell_angle_gamma 90
_cell_formula_units_Z 8
_cell_length_a 10.198
_cell_length_b 8.035
_cell_length_c 7.63
_cell_volume 625.2
_exptl_crystal_density_meas 6.62
_refine_ls_R_factor_all 0.063
_cod_depositor_comments
;
Correcting the summary chemical formula by changing it from 'Mn5 Si'
to 'C Mn5 Si'.
Antanas Vaitkus,
2018-07-07
;
_cod_database_code 1008107
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
-x,y,z
-x,-y,1/2+z
x,-y,1/2+z
1/2+x,1/2+y,z
1/2-x,1/2+y,z
1/2-x,1/2-y,1/2+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
Mn1 Mn0 8 b 0.1478 0.3352 0.381 1. 0 d
Mn2 Mn0 4 a 0. 0.4546 0.6769 1. 0 d
Mn3 Mn0 4 a 0. 0.1386 0.1861 1. 0 d
Mn4 Mn0 8 b 0.1252 0.0056 0.4389 1. 0 d
Mn5 Mn0 8 b 0.1211 0.1796 0.6894 1. 0 d
Mn6 Mn0 8 b 0.1469 0.3408 0. 1. 0 d
Si1 Si0 8 b 0.252 0.0782 0.1869 1. 0 d
C1 C0 4 a 0. 0.188 0.47 1. 0 d
C2 C0 4 a 0. 0.188 0.906 1. 0 d
loop_
_atom_type_symbol
_atom_type_oxidation_number
Mn0 0.000
Si0 0.000
C0 0.000
|
1008108.cif | #------------------------------------------------------------------------------
#$Date: 2015-01-27 21:58:39 +0200 (Tue, 27 Jan 2015) $
#$Revision: 130149 $
#$URL: svn://www.crystallography.net/cod/cif/1/00/81/1008108.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_1008108
loop_
_publ_author_name
'Duc Tran Qui'
'Tordjman, I'
'Averbuch, M T'
'Bassi, G'
_publ_section_title
;
Structure cristalline du polyphosphate de manganese-ammonium
;
_journal_coden_ASTM BUFCAE
_journal_name_full
;
Bulletin de la Societe Francaise de Mineralogie et de Cristallographie
(72,1949-100,1977)
;
_journal_page_first 413
_journal_page_last 420
_journal_volume 93
_journal_year 1970
_chemical_formula_structural '(N H4)2 Mn (P O3)4'
_chemical_formula_sum 'H8 Mn N2 O12 P4'
_chemical_name_systematic 'Diammonium manganese catena-phosphate'
_space_group_IT_number 14
_symmetry_cell_setting monoclinic
_symmetry_Int_Tables_number 14
_symmetry_space_group_name_Hall '-P 2yn'
_symmetry_space_group_name_H-M 'P 1 21/n 1'
_cell_angle_alpha 90
_cell_angle_beta 101.5
_cell_angle_gamma 90
_cell_formula_units_Z 4
_cell_length_a 11.297
_cell_length_b 12.993
_cell_length_c 7.839
_cell_volume 1127.5
_refine_ls_R_factor_all 0.1
_cod_database_code 1008108
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
1/2+x,1/2-y,1/2+z
-x,-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
Mn1 Mn2+ 4 e 0.0164(6) 0.1492(4) 0.7645(10) 1. 0 d
P1 P5+ 4 e 0.4119(9) 0.4063(7) 0.8380(17) 1. 0 d
P2 P5+ 4 e 0.2065(10) 0.3108(7) 0.5922(18) 1. 0 d
P3 P5+ 4 e 0.3412(9) 0.1635(7) 0.4125(17) 1. 0 d
P4 P5+ 4 e 0.1268(10) 0.0683(7) 0.1815(17) 1. 0 d
N1 N3- 4 e 0.1581(24) 0.365(2) 0.0865(48) 1. 4 d
N2 N3- 4 e 0.3638(30) 0.1151(22) 0.9274(50) 1. 4 d
O1 O2- 4 e 0.1340(26) 0.3975(21) 0.5142(38) 1. 0 d
O2 O2- 4 e 0.1532(25) 0.2467(20) 0.7233(45) 1. 0 d
O3 O2- 4 e 0.2325(28) 0.2452(21) 0.4539(41) 1. 0 d
O4 O2- 4 e 0.3434(22) 0.3423(23) 0.695(4) 1. 0 d
O5 O2- 4 e 0.4104(26) 0.2164(19) 0.2779(43) 1. 0 d
O6 O2- 4 e 0.4124(27) 0.1138(19) 0.5671(42) 1. 0 d
O7 O2- 4 e 0.2640(23) 0.0802(18) 0.2978(38) 1. 0 d
O8 O2- 4 e 0.1229(25) 0.1366(21) 0.0377(41) 1. 0 d
O9 O2- 4 e 0.1006(29) -0.0423(21) 0.1430(43) 1. 0 d
O10 O2- 4 e 0.0554(26) 0.1105(21) 0.3187(41) 1. 0 d
O11 O2- 4 e 0.3997(28) 0.3588(26) 0.0019(45) 1. 0 d
O12 O2- 4 e 0.3849(31) 0.5187(20) 0.8140(45) 1. 0 d
loop_
_atom_type_symbol
_atom_type_oxidation_number
Mn2+ 2.000
P5+ 5.000
N3- -3.000
O2- -2.000
H1+ 1.000
|
1008109.cif | #------------------------------------------------------------------------------
#$Date: 2015-01-27 21:58:39 +0200 (Tue, 27 Jan 2015) $
#$Revision: 130149 $
#$URL: svn://www.crystallography.net/cod/cif/1/00/81/1008109.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_1008109
loop_
_publ_author_name
'Duc Tran Qui'
'Vincent, H'
'Bertaut, E F'
'Qui Vu Van'
_publ_section_title
;
Etude par Diffraction Neutronique de la Structure Nucleaire et
Magnetique de l'Orthothiogermanate de Manganese
;
_journal_coden_ASTM SSCOA4
_journal_name_full 'Solid State Communications'
_journal_page_first 641
_journal_page_last 645
_journal_paper_doi 10.1016/0038-1098(69)90583-3
_journal_volume 7
_journal_year 1969
_chemical_formula_structural 'Mn2 Ge S4'
_chemical_formula_sum 'Ge Mn2 S4'
_chemical_name_systematic 'Manganese tetrathiogermanate'
_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 12.796
_cell_length_b 7.454
_cell_length_c 6.034
_cell_volume 575.5
_refine_ls_R_factor_all 0.06
_cod_database_code 1008109
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
Mn1 Mn2+ 4 a 0. 0. 0. 1. 0 d
Mn2 Mn2+ 4 c 0.266(3) 0.25 0.496(3) 1. 0 d
Ge1 Ge4+ 4 c 0.408(4) 0.25 0.089(6) 1. 0 d
S1 S2- 8 d 0.322(10) 0.014(12) 0.243(12) 1. 0 d
S2 S2- 4 c 0.405(10) 0.25 0.732(8) 1. 0 d
S3 S2- 4 c 0.566(10) 0.25 0.257(12) 1. 0 d
loop_
_atom_type_symbol
_atom_type_oxidation_number
Mn2+ 2.000
Ge4+ 4.000
S2- -2.000
|
1008110.cif | #------------------------------------------------------------------------------
#$Date: 2018-07-07 04:59:37 +0300 (Sat, 07 Jul 2018) $
#$Revision: 208902 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/00/81/1008110.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_1008110
loop_
_publ_author_name
'Fruchart, D'
'Bertaut, E F'
'Sayetat, F'
'Nasr Eddine, M'
'Fruchart, R'
'Senateur, J P'
_publ_section_title 'Structure Magnetique de Mn~3~ Ga C'
_journal_coden_ASTM SSCOA4
_journal_name_full 'Solid State Communications'
_journal_page_first 91
_journal_page_last 99
_journal_paper_doi 10.1016/0038-1098(70)90579-X
_journal_volume 8
_journal_year 1970
_chemical_formula_structural 'Ga Mn3 C'
_chemical_formula_sum 'C Ga Mn3'
_chemical_name_systematic 'Gallium manganese carbide (1/3/1)'
_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 3.896
_cell_length_b 3.896
_cell_length_c 3.896
_cell_volume 59.1
_cod_depositor_comments
;
Correcting the summary chemical formula by changing it from 'Ga Mn3'
to 'C Ga Mn3'.
Antanas Vaitkus,
2018-07-07
;
_cod_database_code 1008110
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
Ga1 Ga0 1 a 0. 0. 0. 1. 0 d
Mn1 Mn0 3 c 0. 0.5 0.5 1. 0 d
C1 C0 1 b 0.5 0.5 0.5 1. 0 d
loop_
_atom_type_symbol
_atom_type_oxidation_number
Ga0 0.000
Mn0 0.000
C0 0.000
|
1008111.cif | #------------------------------------------------------------------------------
#$Date: 2016-02-14 16:26:36 +0200 (Sun, 14 Feb 2016) $
#$Revision: 176435 $
#$URL: svn://www.crystallography.net/cod/cif/1/00/81/1008111.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_1008111
loop_
_publ_author_name
'Smith, H G'
'Levy, H A'
_publ_section_title
;
Neutron Diffraction Study of Ammonium Perchlorate
;
_journal_coden_ASTM ACCRA9
_journal_name_full 'Acta Crystallographica (1,1948-23,1967)'
_journal_page_first 1201
_journal_page_last 1206
_journal_paper_doi 10.1107/S0365110X62003205
_journal_volume 15
_journal_year 1962
_chemical_formula_structural '(N H4) Cl O4'
_chemical_formula_sum 'Cl H4 N O4'
_chemical_name_systematic 'Ammonium chlorate(VII)'
_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 9.2
_cell_length_b 5.82
_cell_length_c 7.45
_cell_volume 398.9
_refine_ls_R_factor_all 0.08
_cod_original_formula_sum 'H4 Cl N O4'
_cod_database_code 1008111
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
N1 N3- 4 c 0.182(1) 0.75 0.166(1) 1. 4 d
Cl1 Cl7+ 4 c 0.432(1) 0.25 0.193(1) 1. 0 d
O1 O2- 4 c 0.314(2) 0.25 0.061(1) 1. 0 d
O2 O2- 4 c 0.570(1) 0.25 0.107(2) 1. 0 d
O3 O2- 8 d 0.418(1) 0.053(2) 0.303(1) 1. 0 d
loop_
_atom_type_symbol
_atom_type_oxidation_number
N3- -3.000
Cl7+ 7.000
O2- -2.000
H1+ 1.000
|
1008112.cif | #------------------------------------------------------------------------------
#$Date: 2015-01-27 21:58:39 +0200 (Tue, 27 Jan 2015) $
#$Revision: 130149 $
#$URL: svn://www.crystallography.net/cod/cif/1/00/81/1008112.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_1008112
loop_
_publ_author_name
'Bouchard, R J'
'Robinson, W T'
'Wold, A'
_publ_section_title
;
Structure and Properties of Nickel Vanadium Selenide, Ni V~2~ Ye~4~
;
_journal_coden_ASTM INOCAJ
_journal_name_full 'Inorganic Chemistry'
_journal_page_first 977
_journal_page_last 980
_journal_paper_doi 10.1021/ic50040a005
_journal_volume 5
_journal_year 1966
_chemical_formula_structural 'NI V2 SE4'
_chemical_formula_sum 'Ni Se4 V2'
_chemical_name_systematic 'NICKEL DIVANADIUM(III) SELENIDE'
_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 91.5(1)
_cell_angle_gamma 90
_cell_formula_units_Z 2
_cell_length_a 6.142(6)
_cell_length_b 3.437(4)
_cell_length_c 11.55(1)
_cell_volume 243.7
_refine_ls_R_factor_all 0.061
_cod_database_code 1008112
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
Ni1 Ni2+ 2 a 0. 0. 0. 1. 0 d
V1 V3+ 4 i -0.0457(42) 0. 0.2592(29) 1. 0 d
Se1 Se2- 4 i 0.3355(30) 0. 0.3625(15) 1. 0 d
Se2 Se2- 4 i 0.3380(26) 0. 0.8892(20) 1. 0 d
loop_
_atom_type_symbol
_atom_type_oxidation_number
Ni2+ 2.000
V3+ 3.000
Se2- -2.000
|
1008113.cif | #------------------------------------------------------------------------------
#$Date: 2015-01-27 21:58:39 +0200 (Tue, 27 Jan 2015) $
#$Revision: 130149 $
#$URL: svn://www.crystallography.net/cod/cif/1/00/81/1008113.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_1008113
loop_
_publ_author_name
'Blum, P'
'Bertaut, F'
_publ_section_title
;
Contribution a l'Etude des Borures a Teneur Elevee en Bore
;
_journal_coden_ASTM ACCRA9
_journal_name_full 'Acta Crystallographica (1,1948-23,1967)'
_journal_page_first 81
_journal_page_last 86
_journal_paper_doi 10.1107/S0365110X54000151
_journal_volume 7
_journal_year 1954
_chemical_formula_structural 'U B4'
_chemical_formula_sum 'B4 U'
_chemical_name_systematic 'Uranium boride (1/4)'
_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 4
_cell_length_a 7.08
_cell_length_b 7.08
_cell_length_c 3.978
_cell_volume 199.4
_cod_database_code 1008113
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
U1 U0 4 g 0.31 0.81 0. 1. 0 d
B1 B0 4 e 0. 0. 0.213 1. 0 d
B2 B0 4 h -0.086 0.414 0.5 1. 0 d
B3 B0 8 j 0.174 0.042 0.5 1. 0 d
loop_
_atom_type_symbol
_atom_type_oxidation_number
U0 0.000
B0 0.000
|
1008114.cif | #------------------------------------------------------------------------------
#$Date: 2016-02-14 16:26:36 +0200 (Sun, 14 Feb 2016) $
#$Revision: 176435 $
#$URL: svn://www.crystallography.net/cod/cif/1/00/81/1008114.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_1008114
loop_
_publ_author_name
'Blum, P'
'Bertaut, F'
_publ_section_title
;
Contribution a l'Etude des Borures a Teneur Elevee en Bore
;
_journal_coden_ASTM ACCRA9
_journal_name_full 'Acta Crystallographica (1,1948-23,1967)'
_journal_page_first 81
_journal_page_last 86
_journal_paper_doi 10.1107/S0365110X54000151
_journal_volume 7
_journal_year 1954
_chemical_formula_structural 'Na.77 Th.23 B6'
_chemical_formula_sum 'B6 Na0.77 Th0.23'
_chemical_name_systematic 'Sodium thorium boride (.77/.23/6)'
_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 4.151
_cell_length_b 4.151
_cell_length_c 4.151
_cell_volume 71.5
_cod_original_formula_sum 'B6 Na.77 Th.23'
_cod_database_code 1008114
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
Na1 Na0 1 b 0.5 0.5 0.5 0.77 0 d
Th1 Th0 1 b 0.5 0.5 0.5 0.23 0 d
B1 B0 6 e 0.294 0. 0. 1. 0 d
loop_
_atom_type_symbol
_atom_type_oxidation_number
Na0 0.000
Th0 0.000
B0 0.000
|
1008115.cif | #------------------------------------------------------------------------------
#$Date: 2015-01-27 21:58:39 +0200 (Tue, 27 Jan 2015) $
#$Revision: 130149 $
#$URL: svn://www.crystallography.net/cod/cif/1/00/81/1008115.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_1008115
loop_
_publ_author_name
'Blum, P'
'Bertaut, F'
_publ_section_title
;
Contribution a l'Etude des Borures a Teneur Elevee en Bore
;
_journal_coden_ASTM ACCRA9
_journal_name_full 'Acta Crystallographica (1,1948-23,1967)'
_journal_page_first 81
_journal_page_last 86
_journal_paper_doi 10.1107/S0365110X54000151
_journal_volume 7
_journal_year 1954
_chemical_formula_structural 'U B12'
_chemical_formula_sum 'B12 U'
_chemical_name_systematic 'Uranium boride (1/12)'
_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 7.468
_cell_length_b 7.468
_cell_length_c 7.468
_cell_volume 416.5
_cod_database_code 1008115
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
U1 U0 4 a 0. 0. 0. 1. 0 d
B1 B0 48 i 0.5 0.166 0.166 1. 0 d
loop_
_atom_type_symbol
_atom_type_oxidation_number
U0 0.000
B0 0.000
|
1008116.cif | #------------------------------------------------------------------------------
#$Date: 2023-11-10 21:21:08 +0200 (Fri, 10 Nov 2023) $
#$Revision: 287519 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/00/81/1008116.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_1008116
loop_
_publ_author_name
'Bacmann, M'
'Bertaut, E F'
_publ_section_title 'Structure du nouveau compose U Fe O~4~'
_journal_coden_ASTM BUFCAE
_journal_name_full
;
Bulletin de la Societe Francaise de Mineralogie et de Cristallographie
(72,1949-100,1977)
;
_journal_page_first 257
_journal_page_last 258
_journal_volume 90
_journal_year 1967
_chemical_formula_structural 'Fe U O4'
_chemical_formula_sum 'Fe O4 U'
_chemical_name_systematic 'Iron(III) uranium(V) oxide'
_space_group_IT_number 60
_symmetry_cell_setting orthorhombic
_symmetry_Int_Tables_number 60
_symmetry_space_group_name_Hall '-P 2n 2ab'
_symmetry_space_group_name_H-M 'P b c n'
_cell_angle_alpha 90
_cell_angle_beta 90
_cell_angle_gamma 90
_cell_formula_units_Z 4
_cell_length_a 4.888
_cell_length_b 11.937
_cell_length_c 5.11
_cell_volume 298.2
_refine_ls_R_factor_all 0.018
_cod_database_code 1008116
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
1/2-x,1/2-y,1/2+z
1/2+x,1/2-y,-z
-x,y,1/2-z
-x,-y,-z
1/2+x,1/2+y,1/2-z
1/2-x,1/2+y,z
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
Fe1 Fe3+ 4 c 0. 0.441 0.25 1. 0 d
U1 U5+ 4 c 0. 0.165 0.25 1. 0 d
O1 O2- 8 d 0.754 0.449 0.575 1. 0 d
O2 O2- 8 d 0.783 0.308 0.083 1. 0 d
loop_
_atom_type_symbol
_atom_type_oxidation_number
Fe3+ 3.000
U5+ 5.000
O2- -2.000
_cod_duplicate_entry 1008066
|
1008117.cif | #------------------------------------------------------------------------------
#$Date: 2015-01-27 21:58:39 +0200 (Tue, 27 Jan 2015) $
#$Revision: 130149 $
#$URL: svn://www.crystallography.net/cod/cif/1/00/81/1008117.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_1008117
loop_
_publ_author_name
'Klein, M'
'Schnering, H G von'
_publ_section_title 'Untersuchungen an Re~3~ As~7~'
_journal_coden_ASTM JCOMAH
_journal_name_full 'Journal of the Less-Common Metals'
_journal_page_first 298
_journal_page_last 299
_journal_paper_doi 10.1016/0022-5088(66)90021-X
_journal_volume 11
_journal_year 1966
_chemical_formula_structural 'Re3 As7'
_chemical_formula_sum 'As7 Re3'
_chemical_name_systematic 'Rhenium arsenide (3/7)'
_space_group_IT_number 229
_symmetry_cell_setting cubic
_symmetry_Int_Tables_number 229
_symmetry_space_group_name_Hall '-I 4 2 3'
_symmetry_space_group_name_H-M 'I m -3 m'
_cell_angle_alpha 90
_cell_angle_beta 90
_cell_angle_gamma 90
_cell_formula_units_Z 4
_cell_length_a 8.714(1)
_cell_length_b 8.714(1)
_cell_length_c 8.714(1)
_cell_volume 661.7
_cod_database_code 1008117
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
1/2+x,1/2+y,1/2+z
1/2+y,1/2+z,1/2+x
1/2+z,1/2+x,1/2+y
1/2+x,1/2+z,1/2+y
1/2+y,1/2+x,1/2+z
1/2+z,1/2+y,1/2+x
1/2+x,1/2-y,1/2-z
1/2+y,1/2-z,1/2-x
1/2+z,1/2-x,1/2-y
1/2+x,1/2-z,1/2-y
1/2+y,1/2-x,1/2-z
1/2+z,1/2-y,1/2-x
1/2-x,1/2+y,1/2-z
1/2-y,1/2+z,1/2-x
1/2-z,1/2+x,1/2-y
1/2-x,1/2+z,1/2-y
1/2-y,1/2+x,1/2-z
1/2-z,1/2+y,1/2-x
1/2-x,1/2-y,1/2+z
1/2-y,1/2-z,1/2+x
1/2-z,1/2-x,1/2+y
1/2-x,1/2-z,1/2+y
1/2-y,1/2-x,1/2+z
1/2-z,1/2-y,1/2+x
1/2-x,1/2-y,1/2-z
1/2-y,1/2-z,1/2-x
1/2-z,1/2-x,1/2-y
1/2-x,1/2-z,1/2-y
1/2-y,1/2-x,1/2-z
1/2-z,1/2-y,1/2-x
1/2-x,1/2+y,1/2+z
1/2-y,1/2+z,1/2+x
1/2-z,1/2+x,1/2+y
1/2-x,1/2+z,1/2+y
1/2-y,1/2+x,1/2+z
1/2-z,1/2+y,1/2+x
1/2+x,1/2-y,1/2+z
1/2+y,1/2-z,1/2+x
1/2+z,1/2-x,1/2+y
1/2+x,1/2-z,1/2+y
1/2+y,1/2-x,1/2+z
1/2+z,1/2-y,1/2+x
1/2+x,1/2+y,1/2-z
1/2+y,1/2+z,1/2-x
1/2+z,1/2+x,1/2-y
1/2+x,1/2+z,1/2-y
1/2+y,1/2+x,1/2-z
1/2+z,1/2+y,1/2-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
Re1 Re0 12 e 0.338(2) 0. 0. 1. 0 d
As1 As0 12 d 0.25 0. 0.5 1. 0 d
As2 As0 16 f 0.168(2) 0.168(2) 0.168(2) 1. 0 d
loop_
_atom_type_symbol
_atom_type_oxidation_number
Re0 0.000
As0 0.000
|
1008118.cif | #------------------------------------------------------------------------------
#$Date: 2015-01-27 21:58:39 +0200 (Tue, 27 Jan 2015) $
#$Revision: 130149 $
#$URL: svn://www.crystallography.net/cod/cif/1/00/81/1008118.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_1008118
loop_
_publ_author_name
'Mosset, A'
'Jeannin, Y'
_publ_section_title
;
Sur un Compose Ternaire Orthorhombique Forme Entre le Zirconium,
L'arsenic et le Tellure
;
_journal_coden_ASTM JCOMAH
_journal_name_full 'Journal of the Less-Common Metals'
_journal_page_first 285
_journal_page_last 292
_journal_paper_doi 10.1016/0022-5088(72)90048-3
_journal_volume 26
_journal_year 1972
_chemical_formula_structural 'Zr3.88 As2.79 Te5.10'
_chemical_formula_sum 'As2.79 Te5.1 Zr3.88'
_chemical_name_systematic 'Zirconium arsenide telluride (3.9/2.8/5.1)'
_space_group_IT_number 71
_symmetry_cell_setting orthorhombic
_symmetry_Int_Tables_number 71
_symmetry_space_group_name_Hall '-I 2 2'
_symmetry_space_group_name_H-M 'I m m m'
_cell_angle_alpha 90
_cell_angle_beta 90
_cell_angle_gamma 90
_cell_formula_units_Z 1
_cell_length_a 5.64(1)
_cell_length_b 13.37(2)
_cell_length_c 3.78(1)
_cell_volume 285.0
_exptl_crystal_density_meas 7.01(0)
_refine_ls_R_factor_all 0.07
_cod_database_code 1008118
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
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-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
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
Te1 0.0054(8) 0. 0. 0.0048(7) 0. 0.0111(8)
Zr1 0.0068(11) 0. 0. 0.0023(9) 0. 0.0101(11)
As1 0.0262(14) 0. 0. 0.0039(9) 0. 0.0103(10)
Te2 0.0262(14) 0. 0. 0.0039(9) 0. 0.0103(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
Te1 Te0 4 h 0. 0.2931(1) 0.5 1. 0 d
Zr1 Zr0 4 g 0. 0.1242(1) 0. 0.97 0 d
As1 As0 4 f 0.2528(3) 0.5 0. 0.7 0 d
Te2 Te0 4 f 0.2528(3) 0.5 0. 0.28 0 d
loop_
_atom_type_symbol
_atom_type_oxidation_number
Te0 0.000
Zr0 0.000
As0 0.000
|
1008119.cif | #------------------------------------------------------------------------------
#$Date: 2016-02-14 16:26:36 +0200 (Sun, 14 Feb 2016) $
#$Revision: 176435 $
#$URL: svn://www.crystallography.net/cod/cif/1/00/81/1008119.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_1008119
loop_
_publ_author_name
'Muller, O'
'Roy, R'
_publ_section_title 'Two new ternary copper-platinum oxides'
_journal_coden_ASTM JCOMAH
_journal_name_full 'Journal of the Less-Common Metals'
_journal_page_first 209
_journal_page_last 214
_journal_paper_doi 10.1016/0022-5088(69)90097-6
_journal_volume 19
_journal_year 1969
_chemical_formula_structural 'Cu.80 Pt.20 O'
_chemical_formula_sum 'Cu0.8 O Pt0.2'
_chemical_name_systematic 'Copper platinum(II) oxide (.8/.2/1)'
_space_group_IT_number 131
_symmetry_cell_setting tetragonal
_symmetry_Int_Tables_number 131
_symmetry_space_group_name_Hall '-P 4c 2'
_symmetry_space_group_name_H-M 'P 42/m m c'
_cell_angle_alpha 90
_cell_angle_beta 90
_cell_angle_gamma 90
_cell_formula_units_Z 2
_cell_length_a 2.934
_cell_length_b 2.934
_cell_length_c 5.194
_cell_volume 44.7
_refine_ls_R_factor_all 0.201
_cod_original_formula_sum 'Cu.8 O Pt.2'
_cod_database_code 1008119
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
-x,-y,z
-y,x,1/2+z
y,-x,1/2+z
-x,y,-z
x,-y,-z
y,x,1/2-z
-y,-x,1/2-z
-x,-y,-z
x,y,-z
y,-x,1/2-z
-y,x,1/2-z
x,-y,z
-x,y,z
-y,-x,1/2+z
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
Cu1 Cu2+ 2 c 0. 0.5 0. 0.8 0 d
Pt1 Pt2+ 2 c 0. 0.5 0. 0.2 0 d
O1 O2- 2 e 0. 0. 0.25 1. 0 d
loop_
_atom_type_symbol
_atom_type_oxidation_number
Cu2+ 2.000
Pt2+ 2.000
O2- -2.000
|
1008120.cif | #------------------------------------------------------------------------------
#$Date: 2016-09-18 06:05:46 +0300 (Sun, 18 Sep 2016) $
#$Revision: 186636 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/00/81/1008120.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_1008120
loop_
_publ_author_name
'Bourgault, M'
'Ducourant, B'
'Mascherpa Corral, D'
'Fourcade, R'
_publ_section_title
;
Structure cristalline de Na Sb F~3~ (N O~3~) (H~2~ O). Etude de la
liaison hydrogene O-H-X (X=Cl, Br, (N O~3~) )
;
_journal_coden_ASTM JFLCAR
_journal_name_full 'Journal of Fluorine Chemistry'
_journal_page_first 305
_journal_page_last 315
_journal_paper_doi 10.1016/S0022-1139(00)81777-7
_journal_volume 17
_journal_year 1981
_chemical_formula_structural 'Na Sb F3 (N O3) (H2 O)'
_chemical_formula_sum 'F3 H2 N Na O4 Sb'
_chemical_name_systematic 'Sodium antimony trifluoride nitrate hydrate'
_space_group_IT_number 61
_symmetry_cell_setting orthorhombic
_symmetry_Int_Tables_number 61
_symmetry_space_group_name_Hall '-P 2ac 2ab'
_symmetry_space_group_name_H-M 'P b c a'
_cell_angle_alpha 90
_cell_angle_beta 90
_cell_angle_gamma 90
_cell_formula_units_Z 8
_cell_length_a 18.18(1)
_cell_length_b 11.505(7)
_cell_length_c 5.660(3)
_cell_volume 1183.9
_exptl_crystal_density_meas 3.12
_refine_ls_R_factor_all 0.044
_cod_original_formula_sum 'H2 F3 N Na O4 Sb'
_cod_database_code 1008120
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
-x,-y,-z
1/2-x,1/2+y,z
x,1/2-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
Sb1 0.0085 -0.0005 -0.0103 0.0136 0.0004 0.0264
Na1 0.0138 -0.0044 0.0041 0.0241 0.0023 0.0245
F1 0.0109 -0.0213 0.0168 0.0264 -0.0051 0.0307
F2 0.0152 0.0154 0.0008 0.0214 0.0259 0.0402
F3 0.0167 -0.0059 -0.0183 0.0291 -0.0016 0.0284
O1 0.0123 0.0034 0.0041 0.0294 0.0072 0.0273
O2 0.021 0.0295 -0.0169 0.0278 0.0085 0.0379
O3 0.0098 0.0084 -0.0077 0.0414 -0.0134 0.0393
O4 0.0178 0.0032 0.0059 0.0433 -0.0246 0.0322
N1 0.015 0.0058 0.0087 0.0195 -0.0038 0.0289
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
Sb1 Sb3+ 8 c 0.36646(3) 0.60123(4) 0.1620(1) 1. 0 d
Na1 Na1+ 8 c 0.4841(2) 0.1433(3) 0.8183(7) 1. 0 d
F1 F1- 8 c 0.4460(3) 0.6931(5) 0.028(1) 1. 0 d
F2 F1- 8 c 0.4074(3) 0.4699(5) 0.998(1) 1. 0 d
F3 F1- 8 c 0.4387(4) 0.5519(5) 0.402(1) 1. 0 d
O1 O2- 8 c 0.0886(4) 0.6999(6) 0.145(1) 1. 2 d
O2 O2- 8 c 0.2266(5) 0.5698(7) 0.860(2) 1. 0 d
O3 O2- 8 c 0.3284(4) 0.6484(7) 0.757(2) 1. 0 d
O4 O2- 8 c 0.2321(4) 0.6853(8) 0.558(1) 1. 0 d
N1 N5+ 8 c 0.2614(5) 0.6337(7) 0.723(2) 1. 0 d
loop_
_atom_type_symbol
_atom_type_oxidation_number
Sb3+ 3.000
Na1+ 1.000
F1- -1.000
O2- -2.000
N5+ 5.000
|
1008121.cif | #------------------------------------------------------------------------------
#$Date: 2015-01-27 21:58:39 +0200 (Tue, 27 Jan 2015) $
#$Revision: 130149 $
#$URL: svn://www.crystallography.net/cod/cif/1/00/81/1008121.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_1008121
loop_
_publ_author_name
'Grey, I E'
'Anne, M'
'Collomb, A'
'Muller, J'
'Marezio, M'
_publ_section_title
;
The Crystal Structure of a New Mixed Oxide of Iron and Vanadium, (Fe
V)~18~ O~35~
;
_journal_coden_ASTM JSSCBI
_journal_name_full 'Journal of Solid State Chemistry'
_journal_page_first 219
_journal_page_last 227
_journal_paper_doi 10.1016/0022-4596(81)90087-6
_journal_volume 37
_journal_year 1981
_chemical_formula_structural 'Fe6.5 V11.5 O35'
_chemical_formula_sum 'Fe6.5 O35 V11.5'
_chemical_name_systematic 'Iron(III) vanadium oxide (6.5/11.5/35)'
_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 100.52(5)
_cell_angle_beta 94.35(5)
_cell_angle_gamma 98.85(4)
_cell_formula_units_Z 1
_cell_length_a 10.209(3)
_cell_length_b 9.387(3)
_cell_length_c 6.564(2)
_cell_volume 607.6
_refine_ls_R_factor_all 0.038
_cod_database_code 1008121
loop_
_symmetry_equiv_pos_as_xyz
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
Fe1 0.0065(2) 0.0011(2) 0.0002(2) 0.0066(2) 0.0011(2) 0.0064(2)
V1 0.0065(2) 0.0011(2) 0.0002(2) 0.0066(2) 0.0011(2) 0.0064(2)
Fe2 0.0113(2) 0.0006(2) .0000(2) 0.0062(2) 0.0016(2) 0.0058(2)
V2 0.0113(2) 0.0006(2) .0000(2) 0.0062(2) 0.0016(2) 0.0058(2)
V3 0.0060(2) 0.0011(2) 0.0009(2) 0.0065(2) 0.0006(2) 0.0056(2)
V4 0.0063(2) 0.0020(2) 0.0010(2) 0.0061(2) 0.0010(2) 0.0055(2)
V5 0.0069(2) 0.0013(2) 0.0010(2) 0.0059(2) 0.0005(2) 0.0048(2)
Fe3 0.0091(3) 0.0025(2) .0000(3) 0.0106(3) -0.0082(3) 0.0541(5)
V6 0.0091(3) 0.0025(2) .0000(3) 0.0106(3) -0.0082(3) 0.0541(5)
Fe4 0.00740(2) 0.0011(2) 0.0005(2) 0.0082(2) 0.0018(2) 0.0072(2)
V7 0.0074(2) 0.0011(2) 0.0005(2) 0.0082(2) 0.0018(2) 0.0072(2)
Fe5 0.0143(3) 0.0014(2) 0.0013(2) 0.0044(2) 0.0006(2) 0.0050(2)
V8 0.0141(3) 0.0014(2) 0.0013(2) 0.0044(2) 0.0006(2) 0.0050(2)
V9 0.0067(2) 0.0015(2) 0.0011(2) 0.0063(2) 0.0014(2) 0.0061(2)
O1 0.01640(18) 0.0014(13) 0.0016(14) 0.0129(16) 0.0057(14) 0.0108(16)
O2 0.0126(12) 0.0024(9) 0.0029(9) 0.0093(10) 0.0010(9) 0.0134(12)
O3 0.0068(11) 0.0009(8) 0.0005(8) 0.0075(10) -0.0012(8) 0.0107(11)
O4 0.0205(14) 0.0092(14) 0.0090(11) 0.0156(12) 0.0064(10) 0.0193(13)
O5 0.0102(12) 0.0037(9) 0.0008(9) 0.0104(11) 0.0013(9) 0.0107(11)
O6 0.0115(12) 0.0010(8) 0.0008(8) 0.0074(10) -0.0008(8) 0.0061(10)
O7 0.0120(12) 0.0036(9) 0.0006(9) 0.0073(10) 0.0024(8) 0.0104(11)
O8 0.0144(12) 0.002(1) 0.0015(9) 0.0119(11) 0.0027(9) 0.0092(11)
O9 0.0115(12) 0.0007(9) 0.0007(9) 0.0088(10) 0.0020(9) 0.0092(11)
O10 0.0082(11) 0.0007(8) 0.0003(9) 0.0065(10) 0.0003(8) 0.0097(11)
O11 0.0102(11) 0.0019(8) 0.0013(8) 0.007(1) 0.0014(8) 0.0078(10)
O12 0.0114(12) 0.0002(9) 0.0031(9) 0.0076(10) 0.0002(9) 0.0150(12)
O13 0.0059(10) 0.0002(8) -0.0005(8) 0.0074(10) 0.0002(8) 0.0130(11)
O14 0.0116(12) 0.0010(9) 0.0016(9) 0.0084(10) 0.0002(8) 0.0087(11)
O15 0.0091(12) 0.0028(9) .0000(9) 0.0125(11) 0.0049(9) 0.0125(12)
O16 0.0103(12) 0.0022(9) 0.0016(9) 0.0126(12) 0.0023(9) 0.0064(10)
O17 0.0081(11) 0.0010(9) 0.0009(9) 0.0114(11) 0.0028(9) 0.0078(10)
O18 0.0094(12) 0.0043(9) 0.0002(9) 0.0131(11) 0.0018(8) 0.0064(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
Fe1 Fe3+ 2 i 0.38198(5) 0.00505(5) 0.34189(8) 0.8 0 d
V1 V3+ 2 i 0.38198(5) 0.00505(5) 0.34189(8) 0.2 0 d
Fe2 Fe3+ 2 i 0.41738(5) 0.30556(6) 0.20229(9) 0.8 0 d
V2 V3+ 2 i 0.41738(5) 0.30556(6) 0.20229(9) 0.2 0 d
V3 V5+ 2 i 0.70031(6) 0.00284(6) 0.16619(9) 1. 0 d
V4 V5+ 2 i 0.50781(6) 0.68489(6) 0.29032(9) 1. 0 d
V5 V5+ 2 i 0.10557(6) 0.30164(6) 0.38373(9) 1. 0 d
Fe3 Fe3+ 2 i 0.01298(7) 0.93745(7) 0.25177(14) 0.5 0 d
V6 V4+ 2 i 0.01298(7) 0.93745(7) 0.25177(14) 0.5 0 d
Fe4 Fe3+ 2 i 0.81805(5) 0.64649(6) 0.09079(8) 0.8 0 d
V7 V3+ 2 i 0.81805(5) 0.64649(6) 0.09079(8) 0.2 0 d
Fe5 Fe3+ 2 i 0.78192(7) 0.37963(6) 0.27240(9) 0.35 0 d
V8 V4+ 2 i 0.78192(7) 0.37963(6) 0.27240(9) 0.65 0 d
V9 V4+ 2 i 0.18551(6) 0.71694(6) 0.21951(9) 1. 0 d
O1 O2- 1 a 0. 0. 0. 1. 0 d
O2 O2- 2 i 0.4315(3) 0.5232(3) 0.3132(4) 1. 0 d
O3 O2- 2 i 0.0024(3) 0.7301(3) 0.1513(4) 1. 0 d
O4 O2- 2 i 0.6064(3) 0.3418(3) 0.2416(5) 1. 0 d
O5 O2- 2 i 0.9879(3) 0.3871(3) 0.3109(4) 1. 0 d
O6 O2- 2 i 0.8084(3) 0.5950(3) 0.3788(4) 1. 0 d
O7 O2- 2 i 0.4046(3) 0.2252(3) 0.4674(4) 1. 0 d
O8 O2- 2 i 0.1927(3) 0.6512(3) 0.4332(4) 1. 0 d
O9 O2- 2 i 0.3860(3) 0.0807(3) 0.0776(4) 1. 0 d
O10 O2- 2 i 0.3840(3) 0.7852(3) 0.2255(4) 1. 0 d
O11 O2- 2 i 0.1923(3) 0.5625(3) 0.9919(4) 1. 0 d
O12 O2- 2 i 0.7808(3) 0.1679(3) 0.1474(4) 1. 0 d
O13 O2- 2 i 0.1974(2) 0.9274(3) 0.3016(4) 1. 0 d
O14 O2- 2 i 0.0327(3) 0.1318(3) 0.4300(4) 1. 0 d
O15 O2- 2 i 0.8128(3) 0.8962(3) 0.2263(4) 1. 0 d
O16 O2- 2 i 0.6127(3) 0.6631(3) 0.0936(4) 1. 0 d
O17 O2- 2 i 0.5875(3) 0.0171(3) 0.3575(4) 1. 0 d
O18 O2- 2 i 0.2113(3) 0.2951(3) 0.1843(4) 1. 0 d
loop_
_atom_type_symbol
_atom_type_oxidation_number
Fe3+ 3.000
V3+ 3.000
V5+ 5.000
V4+ 4.000
O2- -2.000
|
1008122.cif | #------------------------------------------------------------------------------
#$Date: 2015-01-27 21:58:39 +0200 (Tue, 27 Jan 2015) $
#$Revision: 130149 $
#$URL: svn://www.crystallography.net/cod/cif/1/00/81/1008122.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_1008122
loop_
_publ_author_name
'Bourgault, M'
'Ducourant, B'
'Bonnet, B'
'Fourcade, R'
_publ_section_title
;
Structure cristalline de K~2~ S O~4~ (Sb F~3~)~2~
;
_journal_coden_ASTM JSSCBI
_journal_name_full 'Journal of Solid State Chemistry'
_journal_page_first 183
_journal_page_last 189
_journal_paper_doi 10.1016/0022-4596(81)90155-9
_journal_volume 36
_journal_year 1981
_chemical_formula_structural 'K2 S O4 (Sb F3)2'
_chemical_formula_sum 'F6 K2 O4 S Sb2'
_chemical_name_systematic 'Potassium sulfate bis(antimony fluoride)'
_space_group_IT_number 14
_symmetry_cell_setting monoclinic
_symmetry_Int_Tables_number 14
_symmetry_space_group_name_Hall '-P 2ybc'
_symmetry_space_group_name_H-M 'P 1 21/c 1'
_cell_angle_alpha 90
_cell_angle_beta 103.14
_cell_angle_gamma 90
_cell_formula_units_Z 4
_cell_length_a 9.225(2)
_cell_length_b 5.632(1)
_cell_length_c 19.3790(4)
_cell_volume 980.5
_exptl_crystal_density_meas 3.56
_refine_ls_R_factor_all 0.035
_cod_database_code 1008122
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
-x,1/2+y,1/2-z
-x,-y,-z
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
Sb1 0.0097 0.0028 0.0125 0.0189 0.0011 0.0188
Sb2 0.0097 -0.0018 0.0159 0.0222 -0.0069 0.0209
S1 0.0087 0.0012 0.0118 0.0147 0.0031 0.0202
K1 0.0126 0.0015 0.0162 0.0211 0.0008 0.0279
K2 0.0103 0.0059 0.0207 0.0337 0.0069 0.0276
F1 0.0204 -0.0116 0.0035 0.0253 0.0139 0.0257
F2 0.0138 0.0048 -0.0025 0.0393 0.0009 0.036
F3 0.0192 -0.0004 0.0448 0.0187 0.0154 0.0324
F4 0.0182 -0.0338 -0.0102 0.0281 -0.0053 0.0338
F5 0.014 0.0024 0.0395 0.0278 -0.0199 0.0369
F6 0.0117 -0.0125 0.0154 0.023 0.0021 0.0365
O1 0.0117 -0.011 0.0255 0.0363 -0.0358 0.0681
O2 0.0224 -0.0416 0.0606 0.0539 -0.0785 0.057
O3 0.0248 -0.0445 0.0298 0.045 0.0297 0.036
O4 0.0086 -0.0138 0.0128 0.0232 -0.0062 0.032
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
Sb1 Sb3+ 4 e 0.32310(8) 0.2414(1) 0.22201(3) 1. 0 d
Sb2 Sb3+ 4 e 0.18599(8) 0.2801(1) 0.99948(4) 1. 0 d
S1 S6+ 4 e 0.8697(3) 0.2621(5) 0.3779(1) 1. 0 d
K1 K1+ 4 e 0.8610(3) 0.2517(5) 0.1730(1) 1. 0 d
K2 K1+ 4 e 0.5196(3) 0.2517(5) 0.4251(1) 1. 0 d
F1 F1- 4 e 0.3625(9) 0.028(1) 0.3035(4) 1. 0 d
F2 F1- 4 e 0.3896(8) 0.215(1) 0.0548(4) 1. 0 d
F3 F1- 4 e 0.2393(9) 0.444(1) 0.4353(4) 1. 0 d
F4 F1- 4 e 0.4298(9) 0.472(1) 0.2912(4) 1. 0 d
F5 F1- 4 e 0.1481(8) 0.345(1) 0.2510(4) 1. 0 d
F6 F1- 4 e 0.7069(8) 0.480(1) 0.0425(4) 1. 0 d
O1 O2- 4 e 0.740(1) 0.112(2) 0.3564(6) 1. 0 d
O2 O2- 4 e 0.124(1) 0.934(2) 0.1778(5) 1. 0 d
O3 O2- 4 e 0.138(1) 0.880(2) 0.0562(5) 1. 0 d
O4 O2- 4 e 0.9942(9) 0.616(1) 0.1083(4) 1. 0 d
loop_
_atom_type_symbol
_atom_type_oxidation_number
Sb3+ 3.000
S6+ 6.000
K1+ 1.000
F1- -1.000
O2- -2.000
|
1008123.cif | #------------------------------------------------------------------------------
#$Date: 2017-09-11 16:25:09 +0300 (Mon, 11 Sep 2017) $
#$Revision: 200452 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/00/81/1008123.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_1008123
loop_
_publ_author_name
'Bourgault, M'
'Fourcade, R'
'Mascherpa, G'
_publ_section_title
;
Mise en evidence de l'entite Sb~2~ F~4~ O dans un compose d'addition
moleculaire avec l'uree etude structurale de ((N H~2~)~2~ C O)~2~ Sb~2~
F~4~ O
;
_journal_coden_ASTM JSSCBI
_journal_name_full 'Journal of Solid State Chemistry'
_journal_page_first 214
_journal_page_last 220
_journal_paper_doi 10.1016/0022-4596(81)90159-6
_journal_volume 36
_journal_year 1981
_chemical_formula_structural '((N H2)2 C O)2 Sb2 F4 O'
_chemical_formula_sum 'C2 H8 F4 N4 O3 Sb2'
_chemical_name_systematic 'Bis(urea) antimony tetrafluoride oxide'
_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 122.32(3)
_cell_angle_gamma 90
_cell_formula_units_Z 8
_cell_length_a 19.98(1)
_cell_length_b 8.152(3)
_cell_length_c 15.089(7)
_cell_volume 2076.9
_exptl_crystal_density_meas 2.9
_refine_ls_R_factor_all 0.046
_cod_depositor_comments
;
Removing dummy H atoms since the hydrogen atoms they represent are already
marked using the _atom_site_attached_hydrogens data item.
Antanas Vaitkus,
2017-09-11
Correcting the _chemical_formula_sum data item value by changing it from
'F4 H8 N4 O3 Sb2' to 'C2 H8 F4 N4 O3 Sb2'.
Antanas Vaitkus,
2017-09-11
;
_cod_original_formula_sum 'H8 F4 N4 O3 Sb2'
_cod_database_code 1008123
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
Sb1 0.0036 0.0011 0.0129 0.0164 -0.0018 0.0246
Sb2 0.0043 0.0007 0.0122 0.0168 0.0059 0.021
F1 0.007 0.0064 0.039 0.0245 -0.014 0.0046
F2 0.0066 -0.005 0.014 0.029 0.0076 0.024
F3 0.01 -0.009 0.046 0.014 -0.021 0.056
F4 0.0064 -0.0015 0.038 0.041 -0.022 0.038
O1 0.0041 -0.006 0.008 0.019 0.001 0.02
O2 0.0068 -0.006 0.037 0.016 -0.014 0.047
O3 0.0062 -0.011 0.039 0.021 0.012 0.062
N1 0.0091 0.006 0.048 0.025 0.005 0.055
N2 0.0098 -0.024 0.055 0.031 -0.006 0.044
N3 0.0084 0.01 0.065 0.034 0.003 0.066
N4 0.0084 0.022 0.048 0.03 0.011 0.058
C1 0.0051 0.003 0.026 0.027 -0.007 0.025
C2 0.0067 0.01 0.011 0.019 0.003 0.023
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
Sb1 Sb3+ 8 f 0.17936(4) 0.29998(9) 0.34455(6) 1. 0 d
Sb2 Sb3+ 8 f 0.9972(4) 0.40868(9) 0.12234(6) 1. 0 d
F1 F1- 8 f 0.1275(4) 0.8870(9) 0.8699(6) 1. 0 d
F2 F1- 8 f 0.1961(4) 0.6147(8) 0.9756(6) 1. 0 d
F3 F1- 8 f 0.4709(5) 0.8607(9) 0.6277(7) 1. 0 d
F4 F1- 8 f 0.0748(4) 0.497(1) 0.5958(6) 1. 0 d
O1 O2- 8 f 0.0763(5) 0.5898(9) 0.7740(6) 1. 0 d
O2 O2- 8 f 0.08508(5) 0.171(1) 0.1443(8) 1. 0 d
O3 O2- 8 f 0.2366(6) 0.559(1) 0.3469(8) 1. 0 d
N1 N3- 8 f 0.333(1) 0.744(1) 0.632(1) 1. 2 d
N2 N3- 8 f 0.117(1) 0.091(1) 0.633(1) 1. 2 d
N3 N3- 8 f 0.996(1) 0.964(2) 0.371(1) 1. 2 d
N4 N3- 8 f 0.212(1) 0.312(1) 0.115(1) 1. 2 d
C1 C4+ 8 f 0.270(1) 0.205(2) 0.133(1) 1. 0 d
C2 C4+ 8 f 0.069(1) 0.981(2) 0.636(1) 1. 0 d
loop_
_atom_type_symbol
_atom_type_oxidation_number
Sb3+ 3.000
F1- -1.000
O2- -2.000
N3- -3.000
C4+ 4.000
|
1008124.cif | #------------------------------------------------------------------------------
#$Date: 2015-01-27 21:58:39 +0200 (Tue, 27 Jan 2015) $
#$Revision: 130149 $
#$URL: svn://www.crystallography.net/cod/cif/1/00/81/1008124.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_1008124
loop_
_publ_author_name
'Bertaut, E F'
'Blum, P'
'Sagnieres, A'
_publ_section_title
;
Structure du Ferrite Bicalcique et de la Brownmillerite
;
_journal_coden_ASTM ACCRA9
_journal_name_full 'Acta Crystallographica (1,1948-23,1967)'
_journal_page_first 149
_journal_page_last 159
_journal_paper_doi 10.1107/S0365110X59000433
_journal_volume 12
_journal_year 1959
_chemical_formula_structural 'Fe2 O3 Al2 O3 (Ca O)4'
_chemical_formula_sum 'Al2 Ca4 Fe2 O10'
_chemical_name_systematic 'Diiron(III) dialuminium tetracalcium oxide'
_space_group_IT_number 62
_symmetry_cell_setting orthorhombic
_symmetry_Int_Tables_number 62
_symmetry_space_group_name_Hall '-P 2n 2ac'
_symmetry_space_group_name_H-M 'P c m n'
_cell_angle_alpha 90
_cell_angle_beta 90
_cell_angle_gamma 90
_cell_formula_units_Z 2
_cell_length_a 5.58
_cell_length_b 14.5
_cell_length_c 5.34
_cell_volume 432.1
_cod_database_code 1008124
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
Fe1 Fe3+ 4 a 0. 0. 0. 0.5 0 d
Al1 Al3+ 4 a 0. 0. 0. 0.5 0 d
Fe2 Fe3+ 4 c -0.072 0.25 -0.055 0.5 0 d
Al2 Al3+ 4 c -0.072 0.25 -0.055 0.5 0 d
Ca1 Ca2+ 8 d 0.028 0.112 0.48 1. 0 d
O1 O2- 8 d 0.25 -0.015 0.25 1. 0 d
O2 O2- 8 d 0.055 0.133 0. 1. 0 d
O3 O2- 4 c -0.137 0.25 0.607 1. 0 d
loop_
_atom_type_symbol
_atom_type_oxidation_number
Fe3+ 3.000
Al3+ 3.000
Ca2+ 2.000
O2- -2.000
|
1008125.cif | #------------------------------------------------------------------------------
#$Date: 2015-01-27 21:58:39 +0200 (Tue, 27 Jan 2015) $
#$Revision: 130149 $
#$URL: svn://www.crystallography.net/cod/cif/1/00/81/1008125.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_1008125
loop_
_publ_author_name
'Bouloux, J C'
'Soubeyroux, J L'
'le Flem, G'
'Hagenmueller, P'
_publ_section_title
;
Bidimensional Magnetic Properties of $-beta- Sr~2~ Mn O~4~
;
_journal_coden_ASTM JSSCBI
_journal_name_full 'Journal of Solid State Chemistry'
_journal_page_first 34
_journal_page_last 39
_journal_paper_doi 10.1016/0022-4596(81)90469-2
_journal_volume 38
_journal_year 1981
_chemical_formula_structural 'Sr2 Mn O4'
_chemical_formula_sum 'Mn O4 Sr2'
_chemical_name_systematic 'Strontium tetraoxomanganate(IV) - $-beta'
_space_group_IT_number 139
_symmetry_cell_setting tetragonal
_symmetry_Int_Tables_number 139
_symmetry_space_group_name_Hall '-I 4 2'
_symmetry_space_group_name_H-M 'I 4/m m m'
_cell_angle_alpha 90
_cell_angle_beta 90
_cell_angle_gamma 90
_cell_formula_units_Z 2
_cell_length_a 3.787
_cell_length_b 3.787
_cell_length_c 12.496
_cell_volume 179.2
_refine_ls_R_factor_all 0.027
_cod_database_code 1008125
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
-x,-y,z
-x,y,z
x,-y,z
-y,x,z
y,-x,z
y,x,z
-y,-x,z
-x,-y,-z
x,y,-z
x,-y,-z
-x,y,-z
y,-x,-z
-y,x,-z
-y,-x,-z
y,x,-z
1/2+x,1/2+y,1/2+z
1/2-x,1/2-y,1/2+z
1/2-x,1/2+y,1/2+z
1/2+x,1/2-y,1/2+z
1/2-y,1/2+x,1/2+z
1/2+y,1/2-x,1/2+z
1/2+y,1/2+x,1/2+z
1/2-y,1/2-x,1/2+z
1/2-x,1/2-y,1/2-z
1/2+x,1/2+y,1/2-z
1/2+x,1/2-y,1/2-z
1/2-x,1/2+y,1/2-z
1/2+y,1/2-x,1/2-z
1/2-y,1/2+x,1/2-z
1/2-y,1/2-x,1/2-z
1/2+y,1/2+x,1/2-z
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_symmetry_multiplicity
_atom_site_Wyckoff_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
_atom_site_attached_hydrogens
_atom_site_calc_flag
Sr1 Sr2+ 4 e 0. 0. 0.356 1. 0 d
Mn1 Mn4+ 2 a 0. 0. 0. 1. 0 d
O1 O2- 4 c 0. 0.5 0. 1. 0 d
O2 O2- 4 e 0. 0. 0.157 1. 0 d
loop_
_atom_type_symbol
_atom_type_oxidation_number
Sr2+ 2.000
Mn4+ 4.000
O2- -2.000
|
1008126.cif | #------------------------------------------------------------------------------
#$Date: 2015-01-27 21:58:39 +0200 (Tue, 27 Jan 2015) $
#$Revision: 130149 $
#$URL: svn://www.crystallography.net/cod/cif/1/00/81/1008126.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_1008126
loop_
_publ_author_name
'Bouloux, J C'
'Soubeyroux, J L'
'le Flem, G'
'Hagenmueller, P'
_publ_section_title
;
Bidimensional Magnetic Properties of $-beta- Sr~2~ Mn O~4~
;
_journal_coden_ASTM JSSCBI
_journal_name_full 'Journal of Solid State Chemistry'
_journal_page_first 34
_journal_page_last 39
_journal_paper_doi 10.1016/0022-4596(81)90469-2
_journal_volume 38
_journal_year 1981
_chemical_formula_structural 'Sr2 Mn O4'
_chemical_formula_sum 'Mn O4 Sr2'
_chemical_name_systematic 'Strontium tetraoxomanganate(IV) - $-beta'
_space_group_IT_number 139
_symmetry_cell_setting tetragonal
_symmetry_Int_Tables_number 139
_symmetry_space_group_name_Hall '-I 4 2'
_symmetry_space_group_name_H-M 'I 4/m m m'
_cell_angle_alpha 90
_cell_angle_beta 90
_cell_angle_gamma 90
_cell_formula_units_Z 2
_cell_length_a 3.787
_cell_length_b 3.787
_cell_length_c 12.496
_cell_volume 179.2
_refine_ls_R_factor_all 0.02
_cod_duplicate_entry 1008125
_cod_database_code 1008126
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
-x,-y,z
-x,y,z
x,-y,z
-y,x,z
y,-x,z
y,x,z
-y,-x,z
-x,-y,-z
x,y,-z
x,-y,-z
-x,y,-z
y,-x,-z
-y,x,-z
-y,-x,-z
y,x,-z
1/2+x,1/2+y,1/2+z
1/2-x,1/2-y,1/2+z
1/2-x,1/2+y,1/2+z
1/2+x,1/2-y,1/2+z
1/2-y,1/2+x,1/2+z
1/2+y,1/2-x,1/2+z
1/2+y,1/2+x,1/2+z
1/2-y,1/2-x,1/2+z
1/2-x,1/2-y,1/2-z
1/2+x,1/2+y,1/2-z
1/2+x,1/2-y,1/2-z
1/2-x,1/2+y,1/2-z
1/2+y,1/2-x,1/2-z
1/2-y,1/2+x,1/2-z
1/2-y,1/2-x,1/2-z
1/2+y,1/2+x,1/2-z
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_symmetry_multiplicity
_atom_site_Wyckoff_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
_atom_site_attached_hydrogens
_atom_site_calc_flag
Sr1 Sr2+ 4 e 0. 0. 0.356 1. 0 d
Mn1 Mn4+ 2 a 0. 0. 0. 1. 0 d
O1 O2- 4 c 0. 0.5 0. 1. 0 d
O2 O2- 4 e 0. 0. 0.157 1. 0 d
loop_
_atom_type_symbol
_atom_type_oxidation_number
Sr2+ 2.000
Mn4+ 4.000
O2- -2.000
|
1008127.cif | #------------------------------------------------------------------------------
#$Date: 2016-02-14 16:26:36 +0200 (Sun, 14 Feb 2016) $
#$Revision: 176435 $
#$URL: svn://www.crystallography.net/cod/cif/1/00/81/1008127.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_1008127
loop_
_publ_author_name
'Levy, H A'
'Peterson, S W'
_publ_section_title
;
Neutron Diffraction Determination of the Crystal Structure of Ammonium
Bromide in Four Phases
;
_journal_coden_ASTM JACSAT
_journal_name_full 'Journal of the American Chemical Society'
_journal_page_first 1536
_journal_page_last 1542
_journal_paper_doi 10.1021/ja01103a006
_journal_volume 75
_journal_year 1953
_chemical_formula_structural 'N D4 Br'
_chemical_formula_sum 'Br D4 N'
_chemical_name_systematic 'Tetradeuterioammonium bromide - IV'
_space_group_IT_number 215
_symmetry_cell_setting cubic
_symmetry_Int_Tables_number 215
_symmetry_space_group_name_Hall 'P -4 2 3'
_symmetry_space_group_name_H-M 'P -4 3 m'
_cell_angle_alpha 90
_cell_angle_beta 90
_cell_angle_gamma 90
_cell_formula_units_Z 1
_cell_length_a 4.
_cell_length_b 4.
_cell_length_c 4.
_cell_volume 64.0
_cod_original_formula_sum 'D4 Br N'
_cod_database_code 1008127
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
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
N1 N3- 1 a 0. 0. 0. 1. 0 d
Br1 Br1- 1 b 0.5 0.5 0.5 1. 0 d
D1 D1+ 4 e 0.148 0.148 0.148 1. 0 d
loop_
_atom_type_symbol
_atom_type_oxidation_number
N3- -3.000
Br1- -1.000
D1+ 1.000
|
1008128.cif | #------------------------------------------------------------------------------
#$Date: 2016-02-14 16:26:36 +0200 (Sun, 14 Feb 2016) $
#$Revision: 176435 $
#$URL: svn://www.crystallography.net/cod/cif/1/00/81/1008128.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_1008128
loop_
_publ_author_name
'Levy, H A'
'Peterson, S W'
_publ_section_title
;
Neutron Diffraction Determination of the Crystal Structure of Ammonium
Bromide in Four Phases
;
_journal_coden_ASTM JACSAT
_journal_name_full 'Journal of the American Chemical Society'
_journal_page_first 1536
_journal_page_last 1542
_journal_paper_doi 10.1021/ja01103a006
_journal_volume 75
_journal_year 1953
_chemical_formula_structural 'N D4 Br'
_chemical_formula_sum 'Br D4 N'
_chemical_name_systematic 'Tetradeuterioammonium bromide - II'
_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 4.06
_cell_length_b 4.06
_cell_length_c 4.06
_cell_volume 66.9
_cod_original_formula_sum 'D4 Br N'
_cod_database_code 1008128
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
N1 N3- 1 a 0. 0. 0. 1. 0 d
Br1 Br1- 1 b 0.5 0.5 0.5 1. 0 d
D1 D1+ 8 g 0.1475(30) 0.1475(30) 0.1475(30) 0.5 0 d
loop_
_atom_type_symbol
_atom_type_oxidation_number
N3- -3.000
Br1- -1.000
D1+ 1.000
|
1008129.cif | #------------------------------------------------------------------------------
#$Date: 2016-02-14 16:26:36 +0200 (Sun, 14 Feb 2016) $
#$Revision: 176435 $
#$URL: svn://www.crystallography.net/cod/cif/1/00/81/1008129.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_1008129
loop_
_publ_author_name
'Levy, H A'
'Peterson, S W'
_publ_section_title
;
Neutron Diffraction Determination of the Crystal Structure of Ammonium
Bromide in Four Phases
;
_journal_coden_ASTM JACSAT
_journal_name_full 'Journal of the American Chemical Society'
_journal_page_first 1536
_journal_page_last 1542
_journal_paper_doi 10.1021/ja01103a006
_journal_volume 75
_journal_year 1953
_chemical_formula_structural 'N D4 Br'
_chemical_formula_sum 'Br D4 N'
_chemical_name_systematic 'Tetradeuterioammonium bromide - III'
_space_group_IT_number 129
_symmetry_cell_setting tetragonal
_symmetry_space_group_name_Hall 'P 4ab 2ab -1ab'
_symmetry_space_group_name_H-M 'P 4/n m m :1'
_cell_angle_alpha 90
_cell_angle_beta 90
_cell_angle_gamma 90
_cell_formula_units_Z 2
_cell_length_a 5.826
_cell_length_b 5.826
_cell_length_c 4.136
_cell_volume 140.4
_cod_original_sg_symbol_H-M 'P 4/n m m S'
_cod_original_formula_sum 'D4 Br N'
_cod_database_code 1008129
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
-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
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
N1 N3- 2 a 0. 0. 0. 1. 0 d
Br1 Br1- 2 c 0. 0.5 0.47 1. 0 d
D1 D1+ 8 i 0. 0.147 0.147 1. 0 d
loop_
_atom_type_symbol
_atom_type_oxidation_number
N3- -3.000
Br1- -1.000
D1+ 1.000
|
1008130.cif | #------------------------------------------------------------------------------
#$Date: 2016-02-18 17:37:37 +0200 (Thu, 18 Feb 2016) $
#$Revision: 176729 $
#$URL: svn://www.crystallography.net/cod/cif/1/00/81/1008130.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_1008130
loop_
_publ_author_name
'Silverman, M D'
'Levy, H A'
_publ_section_title
;
Crystal Structure of Potassium Perruthenate, K Ru O~4~
;
_journal_coden_ASTM JACSAT
_journal_name_full 'Journal of the American Chemical Society'
_journal_page_first 3317
_journal_page_last 3319
_journal_paper_doi 10.1021/ja01641a072
_journal_volume 76
_journal_year 1954
_chemical_formula_structural 'K Ru O4'
_chemical_formula_sum 'K O4 Ru'
_chemical_name_systematic 'Potassium teraoxoruthenate(VII)'
_space_group_IT_number 88
_symmetry_cell_setting tetragonal
_symmetry_space_group_name_Hall 'I 4bw -1bw'
_symmetry_space_group_name_H-M 'I 41/a :1'
_cell_angle_alpha 90
_cell_angle_beta 90
_cell_angle_gamma 90
_cell_formula_units_Z 4
_cell_length_a 5.609(2)
_cell_length_b 5.609(2)
_cell_length_c 12.991(2)
_cell_volume 408.7
_refine_ls_R_factor_all 0.096
_cod_original_sg_symbol_H-M 'I 41/a S'
_cod_database_code 1008130
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
-x,-y,z
x,1/2+y,1/4-z
-x,1/2-y,1/4-z
-y,x,-z
y,-x,-z
-y,1/2+x,1/4+z
y,1/2-x,1/4+z
1/2+x,1/2+y,1/2+z
1/2-x,1/2-y,1/2+z
1/2+x,y,3/4-z
1/2-x,-y,3/4-z
1/2-y,1/2+x,1/2-z
1/2+y,1/2-x,1/2-z
1/2-y,x,3/4+z
1/2+y,-x,3/4+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
Ru1 Ru7+ 4 a 0. 0. 0. 1. 0 d
K1 K1+ 4 b 0. 0. 0.5 1. 0 d
O1 O2- 16 f 0.244(2) 0.117(2) 0.073(2) 1. 0 d
loop_
_atom_type_symbol
_atom_type_oxidation_number
Ru7+ 7.000
K1+ 1.000
O2- -2.000
|
1008131.cif | #------------------------------------------------------------------------------
#$Date: 2015-01-27 21:58:39 +0200 (Tue, 27 Jan 2015) $
#$Revision: 130149 $
#$URL: svn://www.crystallography.net/cod/cif/1/00/81/1008131.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_1008131
loop_
_publ_author_name
'Bacmann, M'
'Bertaut, E F'
_publ_section_title
;
Parametres atomiques et structure magnetique de Mn U O~4~
;
_journal_coden_ASTM JPRAAJ
_journal_name_full 'Journal de Physique et du Radium'
_journal_page_first 726
_journal_page_last 734
_journal_volume 27
_journal_year 1966
_chemical_formula_structural 'Mn U O4'
_chemical_formula_sum 'Mn O4 U'
_chemical_name_systematic 'Manganese uranate'
_space_group_IT_number 74
_symmetry_cell_setting orthorhombic
_symmetry_Int_Tables_number 74
_symmetry_space_group_name_Hall '-I 2b 2'
_symmetry_space_group_name_H-M 'I m m a'
_cell_angle_alpha 90
_cell_angle_beta 90
_cell_angle_gamma 90
_cell_formula_units_Z 4
_cell_length_a 6.647
_cell_length_b 6.984
_cell_length_c 6.75
_cell_volume 313.4
_refine_ls_R_factor_all 0.015
_cod_database_code 1008131
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
x,-y,-z
x,1/2+y,-z
x,1/2-y,z
-x,-y,-z
-x,y,z
-x,1/2-y,z
-x,1/2+y,-z
1/2+x,1/2+y,1/2+z
1/2+x,1/2-y,1/2-z
1/2+x,y,1/2-z
1/2+x,-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,-y,1/2+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
Mn1 Mn2+ 4 b 0. 0. 0.5 1. 0 d
U1 U6+ 4 e 0. 0.25 0.02 1. 0 d
O1 O2- 8 i 0.293 0.25 0.022 1. 0 d
O2 O2- 8 h 0. -0.014 0.195 1. 0 d
loop_
_atom_type_symbol
_atom_type_oxidation_number
Mn2+ 2.000
U6+ 6.000
O2- -2.000
|
1008132.cif | #------------------------------------------------------------------------------
#$Date: 2015-01-27 21:58:39 +0200 (Tue, 27 Jan 2015) $
#$Revision: 130149 $
#$URL: svn://www.crystallography.net/cod/cif/1/00/81/1008132.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_1008132
loop_
_publ_author_name
'Bertaut, E F'
'Delapalme, A'
'Forrat, F'
'Pauthenet, R'
_publ_section_title
;
Etude des uranates de cobalt et de manganese
;
_journal_coden_ASTM JPRAAJ
_journal_name_full 'Journal de Physique et du Radium'
_journal_page_first 477
_journal_page_last 485
_journal_paper_doi 10.1051/jphysrad:01962002308-9047700
_journal_volume 23
_journal_year 1962
_chemical_formula_structural 'Co U O4'
_chemical_formula_sum 'Co O4 U'
_chemical_name_systematic 'Cobalt uranate'
_space_group_IT_number 74
_symmetry_cell_setting orthorhombic
_symmetry_Int_Tables_number 74
_symmetry_space_group_name_Hall '-I 2b 2'
_symmetry_space_group_name_H-M 'I m m a'
_cell_angle_alpha 90
_cell_angle_beta 90
_cell_angle_gamma 90
_cell_formula_units_Z 4
_cell_length_a 6.497
_cell_length_b 6.952
_cell_length_c 6.497
_cell_volume 293.5
_refine_ls_R_factor_all 0.078
_cod_database_code 1008132
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
x,-y,-z
x,1/2+y,-z
x,1/2-y,z
-x,-y,-z
-x,y,z
-x,1/2-y,z
-x,1/2+y,-z
1/2+x,1/2+y,1/2+z
1/2+x,1/2-y,1/2-z
1/2+x,y,1/2-z
1/2+x,-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,-y,1/2+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
Co1 Co2+ 4 b 0. 0. 0.5 1. 0 d
U1 U6+ 4 c 0. 0.25 0.025(1) 1. 0 d
O1 O2- 8 i 0.296(1) 0.25 0.033(1) 1. 0 d
O2 O2- 8 h 0. -0.016(1) 0.201(1) 1. 0 d
loop_
_atom_type_symbol
_atom_type_oxidation_number
Co2+ 2.000
U6+ 6.000
O2- -2.000
|
1008133.cif | #------------------------------------------------------------------------------
#$Date: 2016-02-18 17:37:37 +0200 (Thu, 18 Feb 2016) $
#$Revision: 176729 $
#$URL: svn://www.crystallography.net/cod/cif/1/00/81/1008133.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_1008133
loop_
_publ_author_name
'Buisson, G'
'Bertaut, F'
'Mareschal, J'
_publ_section_title
;
Etude cristallographique des composes T Cr O~4~ (T= terre rare ou Y)
;
_journal_coden_ASTM COREAF
_journal_name_full
;
Comptes Rendus Hebdomadaires des Seances de l'Academie des Sciences
(1884 - 1965)
;
_journal_page_first 411
_journal_page_last 413
_journal_volume 259
_journal_year 1964
_chemical_formula_structural 'Pr Cr O4'
_chemical_formula_sum 'Cr O4 Pr'
_chemical_name_systematic 'Praseodymium(II) chromate'
_space_group_IT_number 141
_symmetry_cell_setting tetragonal
_symmetry_space_group_name_Hall 'I 4bw 2bw -1bw'
_symmetry_space_group_name_H-M 'I 41/a m d :1'
_cell_angle_alpha 90
_cell_angle_beta 90
_cell_angle_gamma 90
_cell_formula_units_Z 4
_cell_length_a 7.344
_cell_length_b 7.344
_cell_length_c 6.428
_cell_volume 346.7
_cod_original_sg_symbol_H-M 'I 41/a m d S'
_cod_database_code 1008133
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
-x,-y,z
x,1/2+y,1/4-z
-x,1/2-y,1/4-z
-x,y,z
x,-y,z
-x,1/2+y,1/4-z
x,1/2-y,1/4-z
y,x,-z
-y,-x,-z
y,1/2+x,1/4+z
-y,1/2-x,1/4+z
-y,x,-z
y,-x,-z
-y,1/2+x,1/4+z
y,1/2-x,1/4+z
1/2+x,1/2+y,1/2+z
1/2-x,1/2-y,1/2+z
1/2+x,y,3/4-z
1/2-x,-y,3/4-z
1/2-x,1/2+y,1/2+z
1/2+x,1/2-y,1/2+z
1/2-x,y,3/4-z
1/2+x,-y,3/4-z
1/2+y,1/2+x,1/2-z
1/2-y,1/2-x,1/2-z
1/2+y,x,3/4+z
1/2-y,-x,3/4+z
1/2-y,1/2+x,1/2-z
1/2+y,1/2-x,1/2-z
1/2-y,x,3/4+z
1/2+y,-x,3/4+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 Pr2+ 4 a 0. 0. 0. 1. 0 d
Cr1 Cr6+ 4 b 0. 0. 0.5 1. 0 d
O1 O2- 16 h 0. 0.182 0.332 1. 0 d
loop_
_atom_type_symbol
_atom_type_oxidation_number
Pr2+ 2.000
Cr6+ 6.000
O2- -2.000
|
1008134.cif | #------------------------------------------------------------------------------
#$Date: 2016-02-18 17:37:37 +0200 (Thu, 18 Feb 2016) $
#$Revision: 176729 $
#$URL: svn://www.crystallography.net/cod/cif/1/00/81/1008134.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_1008134
loop_
_publ_author_name
'Buisson, G'
'Bertaut, F'
'Mareschal, J'
_publ_section_title
;
Etude cristallographique des composes T Cr O~4~ (T= terre rare ou Y)
;
_journal_coden_ASTM COREAF
_journal_name_full
;
Comptes Rendus Hebdomadaires des Seances de l'Academie des Sciences
(1884 - 1965)
;
_journal_page_first 411
_journal_page_last 413
_journal_volume 259
_journal_year 1964
_chemical_formula_structural 'Nd Cr O4'
_chemical_formula_sum 'Cr Nd O4'
_chemical_name_systematic 'Neodymium(II) chromate'
_space_group_IT_number 141
_symmetry_cell_setting tetragonal
_symmetry_space_group_name_Hall 'I 4bw 2bw -1bw'
_symmetry_space_group_name_H-M 'I 41/a m d :1'
_cell_angle_alpha 90
_cell_angle_beta 90
_cell_angle_gamma 90
_cell_formula_units_Z 4
_cell_length_a 7.311
_cell_length_b 7.311
_cell_length_c 6.402
_cell_volume 342.2
_cod_original_sg_symbol_H-M 'I 41/a m d S'
_cod_database_code 1008134
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
-x,-y,z
x,1/2+y,1/4-z
-x,1/2-y,1/4-z
-x,y,z
x,-y,z
-x,1/2+y,1/4-z
x,1/2-y,1/4-z
y,x,-z
-y,-x,-z
y,1/2+x,1/4+z
-y,1/2-x,1/4+z
-y,x,-z
y,-x,-z
-y,1/2+x,1/4+z
y,1/2-x,1/4+z
1/2+x,1/2+y,1/2+z
1/2-x,1/2-y,1/2+z
1/2+x,y,3/4-z
1/2-x,-y,3/4-z
1/2-x,1/2+y,1/2+z
1/2+x,1/2-y,1/2+z
1/2-x,y,3/4-z
1/2+x,-y,3/4-z
1/2+y,1/2+x,1/2-z
1/2-y,1/2-x,1/2-z
1/2+y,x,3/4+z
1/2-y,-x,3/4+z
1/2-y,1/2+x,1/2-z
1/2+y,1/2-x,1/2-z
1/2-y,x,3/4+z
1/2+y,-x,3/4+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 Nd2+ 4 a 0. 0. 0. 1. 0 d
Cr1 Cr6+ 4 b 0. 0. 0.5 1. 0 d
O1 O2- 16 h 0. 0.182 0.332 1. 0 d
loop_
_atom_type_symbol
_atom_type_oxidation_number
Nd2+ 2.000
Cr6+ 6.000
O2- -2.000
|
1008135.cif | #------------------------------------------------------------------------------
#$Date: 2016-02-18 17:37:37 +0200 (Thu, 18 Feb 2016) $
#$Revision: 176729 $
#$URL: svn://www.crystallography.net/cod/cif/1/00/81/1008135.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_1008135
loop_
_publ_author_name
'Buisson, G'
'Bertaut, F'
'Mareschal, J'
_publ_section_title
;
Etude cristallographique des composes T Cr O~4~ (T= terre rare ou Y)
;
_journal_coden_ASTM COREAF
_journal_name_full
;
Comptes Rendus Hebdomadaires des Seances de l'Academie des Sciences
(1884 - 1965)
;
_journal_page_first 411
_journal_page_last 413
_journal_volume 259
_journal_year 1964
_chemical_formula_structural 'Eu Cr O4'
_chemical_formula_sum 'Cr Eu O4'
_chemical_name_systematic 'Europium(II) chromate'
_space_group_IT_number 141
_symmetry_cell_setting tetragonal
_symmetry_space_group_name_Hall 'I 4bw 2bw -1bw'
_symmetry_space_group_name_H-M 'I 41/a m d :1'
_cell_angle_alpha 90
_cell_angle_beta 90
_cell_angle_gamma 90
_cell_formula_units_Z 4
_cell_length_a 7.223
_cell_length_b 7.223
_cell_length_c 6.33
_cell_volume 330.2
_cod_original_sg_symbol_H-M 'I 41/a m d S'
_cod_database_code 1008135
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
-x,-y,z
x,1/2+y,1/4-z
-x,1/2-y,1/4-z
-x,y,z
x,-y,z
-x,1/2+y,1/4-z
x,1/2-y,1/4-z
y,x,-z
-y,-x,-z
y,1/2+x,1/4+z
-y,1/2-x,1/4+z
-y,x,-z
y,-x,-z
-y,1/2+x,1/4+z
y,1/2-x,1/4+z
1/2+x,1/2+y,1/2+z
1/2-x,1/2-y,1/2+z
1/2+x,y,3/4-z
1/2-x,-y,3/4-z
1/2-x,1/2+y,1/2+z
1/2+x,1/2-y,1/2+z
1/2-x,y,3/4-z
1/2+x,-y,3/4-z
1/2+y,1/2+x,1/2-z
1/2-y,1/2-x,1/2-z
1/2+y,x,3/4+z
1/2-y,-x,3/4+z
1/2-y,1/2+x,1/2-z
1/2+y,1/2-x,1/2-z
1/2-y,x,3/4+z
1/2+y,-x,3/4+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
Eu1 Eu2+ 4 a 0. 0. 0. 1. 0 d
Cr1 Cr6+ 4 b 0. 0. 0.5 1. 0 d
O1 O2- 16 h 0. 0.182 0.332 1. 0 d
loop_
_atom_type_symbol
_atom_type_oxidation_number
Eu2+ 2.000
Cr6+ 6.000
O2- -2.000
|
1008136.cif | #------------------------------------------------------------------------------
#$Date: 2016-02-18 17:37:37 +0200 (Thu, 18 Feb 2016) $
#$Revision: 176729 $
#$URL: svn://www.crystallography.net/cod/cif/1/00/81/1008136.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_1008136
loop_
_publ_author_name
'Buisson, G'
'Bertaut, F'
'Mareschal, J'
_publ_section_title
;
Etude cristallographique des composes T Cr O~4~ (T= terre rare ou Y)
;
_journal_coden_ASTM COREAF
_journal_name_full
;
Comptes Rendus Hebdomadaires des Seances de l'Academie des Sciences
(1884 - 1965)
;
_journal_page_first 411
_journal_page_last 413
_journal_volume 259
_journal_year 1964
_chemical_formula_structural 'Gd Cr O4'
_chemical_formula_sum 'Cr Gd O4'
_chemical_name_systematic 'Gadolinium(II) chromate'
_space_group_IT_number 141
_symmetry_cell_setting tetragonal
_symmetry_space_group_name_Hall 'I 4bw 2bw -1bw'
_symmetry_space_group_name_H-M 'I 41/a m d :1'
_cell_angle_alpha 90
_cell_angle_beta 90
_cell_angle_gamma 90
_cell_formula_units_Z 4
_cell_length_a 7.204
_cell_length_b 7.204
_cell_length_c 6.315
_cell_volume 327.7
_cod_original_sg_symbol_H-M 'I 41/a m d S'
_cod_database_code 1008136
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
-x,-y,z
x,1/2+y,1/4-z
-x,1/2-y,1/4-z
-x,y,z
x,-y,z
-x,1/2+y,1/4-z
x,1/2-y,1/4-z
y,x,-z
-y,-x,-z
y,1/2+x,1/4+z
-y,1/2-x,1/4+z
-y,x,-z
y,-x,-z
-y,1/2+x,1/4+z
y,1/2-x,1/4+z
1/2+x,1/2+y,1/2+z
1/2-x,1/2-y,1/2+z
1/2+x,y,3/4-z
1/2-x,-y,3/4-z
1/2-x,1/2+y,1/2+z
1/2+x,1/2-y,1/2+z
1/2-x,y,3/4-z
1/2+x,-y,3/4-z
1/2+y,1/2+x,1/2-z
1/2-y,1/2-x,1/2-z
1/2+y,x,3/4+z
1/2-y,-x,3/4+z
1/2-y,1/2+x,1/2-z
1/2+y,1/2-x,1/2-z
1/2-y,x,3/4+z
1/2+y,-x,3/4+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
Gd1 Gd2+ 4 a 0. 0. 0. 1. 0 d
Cr1 Cr6+ 4 b 0. 0. 0.5 1. 0 d
O1 O2- 16 h 0. 0.182 0.332 1. 0 d
loop_
_atom_type_symbol
_atom_type_oxidation_number
Gd2+ 2.000
Cr6+ 6.000
O2- -2.000
|
1008137.cif | #------------------------------------------------------------------------------
#$Date: 2016-02-18 17:37:37 +0200 (Thu, 18 Feb 2016) $
#$Revision: 176729 $
#$URL: svn://www.crystallography.net/cod/cif/1/00/81/1008137.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_1008137
loop_
_publ_author_name
'Buisson, G'
'Bertaut, F'
'Mareschal, J'
_publ_section_title
;
Etude cristallographique des composes T Cr O~4~ (T= terre rare ou Y)
;
_journal_coden_ASTM COREAF
_journal_name_full
;
Comptes Rendus Hebdomadaires des Seances de l'Academie des Sciences
(1884 - 1965)
;
_journal_page_first 411
_journal_page_last 413
_journal_volume 259
_journal_year 1964
_chemical_formula_structural 'Tb Cr O4'
_chemical_formula_sum 'Cr O4 Tb'
_chemical_name_systematic 'Terbium(II) chromate'
_space_group_IT_number 141
_symmetry_cell_setting tetragonal
_symmetry_space_group_name_Hall 'I 4bw 2bw -1bw'
_symmetry_space_group_name_H-M 'I 41/a m d :1'
_cell_angle_alpha 90
_cell_angle_beta 90
_cell_angle_gamma 90
_cell_formula_units_Z 4
_cell_length_a 7.17
_cell_length_b 7.17
_cell_length_c 6.294
_cell_volume 323.6
_cod_original_sg_symbol_H-M 'I 41/a m d S'
_cod_database_code 1008137
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
-x,-y,z
x,1/2+y,1/4-z
-x,1/2-y,1/4-z
-x,y,z
x,-y,z
-x,1/2+y,1/4-z
x,1/2-y,1/4-z
y,x,-z
-y,-x,-z
y,1/2+x,1/4+z
-y,1/2-x,1/4+z
-y,x,-z
y,-x,-z
-y,1/2+x,1/4+z
y,1/2-x,1/4+z
1/2+x,1/2+y,1/2+z
1/2-x,1/2-y,1/2+z
1/2+x,y,3/4-z
1/2-x,-y,3/4-z
1/2-x,1/2+y,1/2+z
1/2+x,1/2-y,1/2+z
1/2-x,y,3/4-z
1/2+x,-y,3/4-z
1/2+y,1/2+x,1/2-z
1/2-y,1/2-x,1/2-z
1/2+y,x,3/4+z
1/2-y,-x,3/4+z
1/2-y,1/2+x,1/2-z
1/2+y,1/2-x,1/2-z
1/2-y,x,3/4+z
1/2+y,-x,3/4+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
Tb1 Tb2+ 4 a 0. 0. 0. 1. 0 d
Cr1 Cr6+ 4 b 0. 0. 0.5 1. 0 d
O1 O2- 16 h 0. 0.182 0.332 1. 0 d
loop_
_atom_type_symbol
_atom_type_oxidation_number
Tb2+ 2.000
Cr6+ 6.000
O2- -2.000
|
1008138.cif | #------------------------------------------------------------------------------
#$Date: 2016-02-18 17:37:37 +0200 (Thu, 18 Feb 2016) $
#$Revision: 176729 $
#$URL: svn://www.crystallography.net/cod/cif/1/00/81/1008138.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_1008138
loop_
_publ_author_name
'Buisson, G'
'Bertaut, F'
'Mareschal, J'
_publ_section_title
;
Etude cristallographique des composes T Cr O~4~ (T= terre rare ou Y)
;
_journal_coden_ASTM COREAF
_journal_name_full
;
Comptes Rendus Hebdomadaires des Seances de l'Academie des Sciences
(1884 - 1965)
;
_journal_page_first 411
_journal_page_last 413
_journal_volume 259
_journal_year 1964
_chemical_formula_structural 'Dy Cr O4'
_chemical_formula_sum 'Cr Dy O4'
_chemical_name_systematic 'Dysprosium(II) chromate'
_space_group_IT_number 141
_symmetry_cell_setting tetragonal
_symmetry_space_group_name_Hall 'I 4bw 2bw -1bw'
_symmetry_space_group_name_H-M 'I 41/a m d :1'
_cell_angle_alpha 90
_cell_angle_beta 90
_cell_angle_gamma 90
_cell_formula_units_Z 4
_cell_length_a 7.143
_cell_length_b 7.143
_cell_length_c 6.274
_cell_volume 320.1
_cod_original_sg_symbol_H-M 'I 41/a m d S'
_cod_database_code 1008138
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
-x,-y,z
x,1/2+y,1/4-z
-x,1/2-y,1/4-z
-x,y,z
x,-y,z
-x,1/2+y,1/4-z
x,1/2-y,1/4-z
y,x,-z
-y,-x,-z
y,1/2+x,1/4+z
-y,1/2-x,1/4+z
-y,x,-z
y,-x,-z
-y,1/2+x,1/4+z
y,1/2-x,1/4+z
1/2+x,1/2+y,1/2+z
1/2-x,1/2-y,1/2+z
1/2+x,y,3/4-z
1/2-x,-y,3/4-z
1/2-x,1/2+y,1/2+z
1/2+x,1/2-y,1/2+z
1/2-x,y,3/4-z
1/2+x,-y,3/4-z
1/2+y,1/2+x,1/2-z
1/2-y,1/2-x,1/2-z
1/2+y,x,3/4+z
1/2-y,-x,3/4+z
1/2-y,1/2+x,1/2-z
1/2+y,1/2-x,1/2-z
1/2-y,x,3/4+z
1/2+y,-x,3/4+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
Dy1 Dy2+ 4 a 0. 0. 0. 1. 0 d
Cr1 Cr6+ 4 b 0. 0. 0.5 1. 0 d
O1 O2- 16 h 0. 0.182 0.332 1. 0 d
loop_
_atom_type_symbol
_atom_type_oxidation_number
Dy2+ 2.000
Cr6+ 6.000
O2- -2.000
|
1008139.cif | #------------------------------------------------------------------------------
#$Date: 2016-02-18 17:37:37 +0200 (Thu, 18 Feb 2016) $
#$Revision: 176729 $
#$URL: svn://www.crystallography.net/cod/cif/1/00/81/1008139.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_1008139
loop_
_publ_author_name
'Buisson, G'
'Bertaut, F'
'Mareschal, J'
_publ_section_title
;
Etude cristallographique des composes T Cr O~4~ (T= terre rare ou Y)
;
_journal_coden_ASTM COREAF
_journal_name_full
;
Comptes Rendus Hebdomadaires des Seances de l'Academie des Sciences
(1884 - 1965)
;
_journal_page_first 411
_journal_page_last 413
_journal_volume 259
_journal_year 1964
_chemical_formula_structural 'Ho Cr O4'
_chemical_formula_sum 'Cr Ho O4'
_chemical_name_systematic 'Holmium(II) chromate'
_space_group_IT_number 141
_symmetry_cell_setting tetragonal
_symmetry_space_group_name_Hall 'I 4bw 2bw -1bw'
_symmetry_space_group_name_H-M 'I 41/a m d :1'
_cell_angle_alpha 90
_cell_angle_beta 90
_cell_angle_gamma 90
_cell_formula_units_Z 4
_cell_length_a 7.12
_cell_length_b 7.12
_cell_length_c 6.255
_cell_volume 317.1
_cod_original_sg_symbol_H-M 'I 41/a m d S'
_cod_database_code 1008139
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
-x,-y,z
x,1/2+y,1/4-z
-x,1/2-y,1/4-z
-x,y,z
x,-y,z
-x,1/2+y,1/4-z
x,1/2-y,1/4-z
y,x,-z
-y,-x,-z
y,1/2+x,1/4+z
-y,1/2-x,1/4+z
-y,x,-z
y,-x,-z
-y,1/2+x,1/4+z
y,1/2-x,1/4+z
1/2+x,1/2+y,1/2+z
1/2-x,1/2-y,1/2+z
1/2+x,y,3/4-z
1/2-x,-y,3/4-z
1/2-x,1/2+y,1/2+z
1/2+x,1/2-y,1/2+z
1/2-x,y,3/4-z
1/2+x,-y,3/4-z
1/2+y,1/2+x,1/2-z
1/2-y,1/2-x,1/2-z
1/2+y,x,3/4+z
1/2-y,-x,3/4+z
1/2-y,1/2+x,1/2-z
1/2+y,1/2-x,1/2-z
1/2-y,x,3/4+z
1/2+y,-x,3/4+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
Ho1 Ho2+ 4 a 0. 0. 0. 1. 0 d
Cr1 Cr6+ 4 b 0. 0. 0.5 1. 0 d
O1 O2- 16 h 0. 0.182 0.332 1. 0 d
loop_
_atom_type_symbol
_atom_type_oxidation_number
Ho2+ 2.000
Cr6+ 6.000
O2- -2.000
|
1008140.cif | #------------------------------------------------------------------------------
#$Date: 2016-02-18 17:37:37 +0200 (Thu, 18 Feb 2016) $
#$Revision: 176729 $
#$URL: svn://www.crystallography.net/cod/cif/1/00/81/1008140.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_1008140
loop_
_publ_author_name
'Buisson, G'
'Bertaut, F'
'Mareschal, J'
_publ_section_title
;
Etude cristallographique des composes T Cr O~4~ (T= terre rare ou Y)
;
_journal_coden_ASTM COREAF
_journal_name_full
;
Comptes Rendus Hebdomadaires des Seances de l'Academie des Sciences
(1884 - 1965)
;
_journal_page_first 411
_journal_page_last 413
_journal_volume 259
_journal_year 1964
_chemical_formula_structural 'Er Cr O4'
_chemical_formula_sum 'Cr Er O4'
_chemical_name_systematic 'Erbium(II) chromate'
_space_group_IT_number 141
_symmetry_cell_setting tetragonal
_symmetry_space_group_name_Hall 'I 4bw 2bw -1bw'
_symmetry_space_group_name_H-M 'I 41/a m d :1'
_cell_angle_alpha 90
_cell_angle_beta 90
_cell_angle_gamma 90
_cell_formula_units_Z 4
_cell_length_a 7.093
_cell_length_b 7.093
_cell_length_c 6.23
_cell_volume 313.4
_cod_original_sg_symbol_H-M 'I 41/a m d S'
_cod_database_code 1008140
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
-x,-y,z
x,1/2+y,1/4-z
-x,1/2-y,1/4-z
-x,y,z
x,-y,z
-x,1/2+y,1/4-z
x,1/2-y,1/4-z
y,x,-z
-y,-x,-z
y,1/2+x,1/4+z
-y,1/2-x,1/4+z
-y,x,-z
y,-x,-z
-y,1/2+x,1/4+z
y,1/2-x,1/4+z
1/2+x,1/2+y,1/2+z
1/2-x,1/2-y,1/2+z
1/2+x,y,3/4-z
1/2-x,-y,3/4-z
1/2-x,1/2+y,1/2+z
1/2+x,1/2-y,1/2+z
1/2-x,y,3/4-z
1/2+x,-y,3/4-z
1/2+y,1/2+x,1/2-z
1/2-y,1/2-x,1/2-z
1/2+y,x,3/4+z
1/2-y,-x,3/4+z
1/2-y,1/2+x,1/2-z
1/2+y,1/2-x,1/2-z
1/2-y,x,3/4+z
1/2+y,-x,3/4+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
Er1 Er2+ 4 a 0. 0. 0. 1. 0 d
Cr1 Cr6+ 4 b 0. 0. 0.5 1. 0 d
O1 O2- 16 h 0. 0.182 0.332 1. 0 d
loop_
_atom_type_symbol
_atom_type_oxidation_number
Er2+ 2.000
Cr6+ 6.000
O2- -2.000
|
1008141.cif | #------------------------------------------------------------------------------
#$Date: 2016-02-18 17:37:37 +0200 (Thu, 18 Feb 2016) $
#$Revision: 176729 $
#$URL: svn://www.crystallography.net/cod/cif/1/00/81/1008141.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_1008141
loop_
_publ_author_name
'Buisson, G'
'Bertaut, F'
'Mareschal, J'
_publ_section_title
;
Etude cristallographique des composes T Cr O~4~(T = terre rare ou Y)
;
_journal_coden_ASTM COREAF
_journal_name_full
;
Comptes Rendus Hebdomadaires des Seances de l'Academie des Sciences
(1884 - 1965)
;
_journal_page_first 411
_journal_page_last 413
_journal_volume 259
_journal_year 1964
_chemical_formula_structural 'Yb Cr O4'
_chemical_formula_sum 'Cr O4 Yb'
_chemical_name_systematic 'Ytterbium(II) chromate'
_space_group_IT_number 141
_symmetry_cell_setting tetragonal
_symmetry_space_group_name_Hall 'I 4bw 2bw -1bw'
_symmetry_space_group_name_H-M 'I 41/a m d :1'
_cell_angle_alpha 90
_cell_angle_beta 90
_cell_angle_gamma 90
_cell_formula_units_Z 4
_cell_length_a 7.058
_cell_length_b 7.058
_cell_length_c 6.216
_cell_volume 309.7
_cod_original_sg_symbol_H-M 'I 41/a m d S'
_cod_database_code 1008141
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
-x,-y,z
x,1/2+y,1/4-z
-x,1/2-y,1/4-z
-x,y,z
x,-y,z
-x,1/2+y,1/4-z
x,1/2-y,1/4-z
y,x,-z
-y,-x,-z
y,1/2+x,1/4+z
-y,1/2-x,1/4+z
-y,x,-z
y,-x,-z
-y,1/2+x,1/4+z
y,1/2-x,1/4+z
1/2+x,1/2+y,1/2+z
1/2-x,1/2-y,1/2+z
1/2+x,y,3/4-z
1/2-x,-y,3/4-z
1/2-x,1/2+y,1/2+z
1/2+x,1/2-y,1/2+z
1/2-x,y,3/4-z
1/2+x,-y,3/4-z
1/2+y,1/2+x,1/2-z
1/2-y,1/2-x,1/2-z
1/2+y,x,3/4+z
1/2-y,-x,3/4+z
1/2-y,1/2+x,1/2-z
1/2+y,1/2-x,1/2-z
1/2-y,x,3/4+z
1/2+y,-x,3/4+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
Yb1 Yb2+ 4 a 0. 0. 0. 1. 0 d
Cr1 Cr6+ 4 b 0. 0. 0.5 1. 0 d
O1 O2- 16 h 0. 0.182 0.332 1. 0 d
loop_
_atom_type_symbol
_atom_type_oxidation_number
Yb2+ 2.000
Cr6+ 6.000
O2- -2.000
|
1008142.cif | #------------------------------------------------------------------------------
#$Date: 2016-02-18 17:37:37 +0200 (Thu, 18 Feb 2016) $
#$Revision: 176729 $
#$URL: svn://www.crystallography.net/cod/cif/1/00/81/1008142.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_1008142
loop_
_publ_author_name
'Biusson, G'
'Bertaut, F'
'Mareschal, J'
_publ_section_title
;
Etude cristallographique des composes T Cr O~4~ (T= terre rare ou Y)
;
_journal_coden_ASTM COREAF
_journal_name_full
;
Comptes Rendus Hebdomadaires des Seances de l'Academie des Sciences
(1884 - 1965)
;
_journal_page_first 411
_journal_page_last 413
_journal_volume 259
_journal_year 1964
_chemical_formula_structural 'Lu Cr O4'
_chemical_formula_sum 'Cr Lu O4'
_chemical_name_systematic 'Lutetium(II) chromate'
_space_group_IT_number 141
_symmetry_cell_setting tetragonal
_symmetry_space_group_name_Hall 'I 4bw 2bw -1bw'
_symmetry_space_group_name_H-M 'I 41/a m d :1'
_cell_angle_alpha 90
_cell_angle_beta 90
_cell_angle_gamma 90
_cell_formula_units_Z 4
_cell_length_a 7.027
_cell_length_b 7.027
_cell_length_c 6.2
_cell_volume 306.1
_cod_original_sg_symbol_H-M 'I 41/a m d S'
_cod_database_code 1008142
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
-x,-y,z
x,1/2+y,1/4-z
-x,1/2-y,1/4-z
-x,y,z
x,-y,z
-x,1/2+y,1/4-z
x,1/2-y,1/4-z
y,x,-z
-y,-x,-z
y,1/2+x,1/4+z
-y,1/2-x,1/4+z
-y,x,-z
y,-x,-z
-y,1/2+x,1/4+z
y,1/2-x,1/4+z
1/2+x,1/2+y,1/2+z
1/2-x,1/2-y,1/2+z
1/2+x,y,3/4-z
1/2-x,-y,3/4-z
1/2-x,1/2+y,1/2+z
1/2+x,1/2-y,1/2+z
1/2-x,y,3/4-z
1/2+x,-y,3/4-z
1/2+y,1/2+x,1/2-z
1/2-y,1/2-x,1/2-z
1/2+y,x,3/4+z
1/2-y,-x,3/4+z
1/2-y,1/2+x,1/2-z
1/2+y,1/2-x,1/2-z
1/2-y,x,3/4+z
1/2+y,-x,3/4+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
Lu1 Lu2+ 4 a 0. 0. 0. 1. 0 d
Cr1 Cr6+ 4 b 0. 0. 0.5 1. 0 d
O1 O2- 16 h 0. 0.182 0.332 1. 0 d
loop_
_atom_type_symbol
_atom_type_oxidation_number
Lu2+ 2.000
Cr6+ 6.000
O2- -2.000
|
1008143.cif | #------------------------------------------------------------------------------
#$Date: 2016-02-18 17:37:37 +0200 (Thu, 18 Feb 2016) $
#$Revision: 176729 $
#$URL: svn://www.crystallography.net/cod/cif/1/00/81/1008143.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_1008143
loop_
_publ_author_name
'Buisson, G'
'Bertaut, F'
'Mareschal, J'
_publ_section_title
;
Etude cristallographique des composes T Cr O~4~ (T= terre rare ou Y)
;
_journal_coden_ASTM COREAF
_journal_name_full
;
Comptes Rendus Hebdomadaires des Seances de l'Academie des Sciences
(1884 - 1965)
;
_journal_page_first 411
_journal_page_last 413
_journal_volume 259
_journal_year 1964
_chemical_formula_structural 'Y Cr O4'
_chemical_formula_sum 'Cr O4 Y'
_chemical_name_systematic 'Yttrium(II) chromate'
_space_group_IT_number 141
_symmetry_cell_setting tetragonal
_symmetry_space_group_name_Hall 'I 4bw 2bw -1bw'
_symmetry_space_group_name_H-M 'I 41/a m d :1'
_cell_angle_alpha 90
_cell_angle_beta 90
_cell_angle_gamma 90
_cell_formula_units_Z 4
_cell_length_a 7.112
_cell_length_b 7.112
_cell_length_c 6.251
_cell_volume 316.2
_cod_original_sg_symbol_H-M 'I 41/a m d S'
_cod_database_code 1008143
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
-x,-y,z
x,1/2+y,1/4-z
-x,1/2-y,1/4-z
-x,y,z
x,-y,z
-x,1/2+y,1/4-z
x,1/2-y,1/4-z
y,x,-z
-y,-x,-z
y,1/2+x,1/4+z
-y,1/2-x,1/4+z
-y,x,-z
y,-x,-z
-y,1/2+x,1/4+z
y,1/2-x,1/4+z
1/2+x,1/2+y,1/2+z
1/2-x,1/2-y,1/2+z
1/2+x,y,3/4-z
1/2-x,-y,3/4-z
1/2-x,1/2+y,1/2+z
1/2+x,1/2-y,1/2+z
1/2-x,y,3/4-z
1/2+x,-y,3/4-z
1/2+y,1/2+x,1/2-z
1/2-y,1/2-x,1/2-z
1/2+y,x,3/4+z
1/2-y,-x,3/4+z
1/2-y,1/2+x,1/2-z
1/2+y,1/2-x,1/2-z
1/2-y,x,3/4+z
1/2+y,-x,3/4+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 Y2+ 4 a 0. 0. 0. 1. 0 d
Cr1 Cr6+ 4 b 0. 0. 0.5 1. 0 d
O1 O2- 16 h 0. 0.182 0.332 1. 0 d
loop_
_atom_type_symbol
_atom_type_oxidation_number
Y2+ 2.000
Cr6+ 6.000
O2- -2.000
|
1008144.cif | #------------------------------------------------------------------------------
#$Date: 2015-01-27 21:58:39 +0200 (Tue, 27 Jan 2015) $
#$Revision: 130149 $
#$URL: svn://www.crystallography.net/cod/cif/1/00/81/1008144.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_1008144
loop_
_publ_author_name
'de Pape, R'
'Portier, J'
'Grannec, J'
'Gauthier, G'
'Hagenmueller, P'
_publ_section_title 'Sur quelques nouveaux grenats fluores.'
_journal_coden_ASTM CHDCAQ
_journal_name_full
;
Comptes Rendus Hebdomadaires des Seances de l'Academie des Sciences,
Serie C, Sciences Chimiques (1966-)
;
_journal_page_first 1120
_journal_page_last 1121
_journal_volume 269
_journal_year 1969
_chemical_formula_structural 'Na3 Li3 Sc2 F12'
_chemical_formula_sum 'F12 Li3 Na3 Sc2'
_chemical_name_systematic
;
Trisodium trilithium scandium dodecafluoride
;
_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 12.607(3)
_cell_length_b 12.607(3)
_cell_length_c 12.607(3)
_cell_volume 2003.7
_exptl_crystal_density_meas 2.66
_refine_ls_R_factor_all 0.085
_cod_duplicate_entry 1000176
_cod_database_code 1008144
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
Sc1 Sc3+ 16 a 0. 0. 0. 1. 0 d
Na1 Na1+ 24 c 0.25 0.125 0. 1. 0 d
Li1 Li1+ 24 d 0.25 0.375 0. 1. 0 d
F1 F1- 96 f -0.0343(2) 0.0499(1) 0.1407(2) 1. 0 d
loop_
_atom_type_symbol
_atom_type_oxidation_number
Sc3+ 3.000
Na1+ 1.000
Li1+ 1.000
F1- -1.000
|
1008145.cif | #------------------------------------------------------------------------------
#$Date: 2015-01-27 21:58:39 +0200 (Tue, 27 Jan 2015) $
#$Revision: 130149 $
#$URL: svn://www.crystallography.net/cod/cif/1/00/81/1008145.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_1008145
loop_
_publ_author_name
'de Pape, R'
'Portier, J'
'Grannec, J'
'Gauthier, G'
'Hagenmueller, P'
_publ_section_title 'Sur quelques nouveaux grenats fluores.'
_journal_coden_ASTM CHDCAQ
_journal_name_full
;
Comptes Rendus Hebdomadaires des Seances de l'Academie des Sciences,
Serie C, Sciences Chimiques (1966-)
;
_journal_page_first 1120
_journal_page_last 1121
_journal_volume 269
_journal_year 1969
_chemical_formula_structural 'Na3 Li3 In2 F12'
_chemical_formula_sum 'F12 In2 Li3 Na3'
_chemical_name_systematic 'Trisodium trilithium indium dodecafluoride'
_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 12.693(3)
_cell_length_b 12.693(3)
_cell_length_c 12.693(3)
_cell_volume 2045.0
_exptl_crystal_density_meas 3.54
_refine_ls_R_factor_all 0.072
_cod_duplicate_entry 1000177
_cod_database_code 1008145
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
In1 In3+ 16 a 0. 0. 0. 1. 0 d
Na1 Na1+ 24 c 0.25 0.125 0. 1. 0 d
Li1 Li1+ 24 d 0.25 0.375 0. 1. 0 d
F1 F1- 96 f -0.0349(1) 0.0507(3) 0.1422(1) 1. 0 d
loop_
_atom_type_symbol
_atom_type_oxidation_number
In3+ 3.000
Na1+ 1.000
Li1+ 1.000
F1- -1.000
|
1008146.cif | #------------------------------------------------------------------------------
#$Date: 2015-01-27 21:58:39 +0200 (Tue, 27 Jan 2015) $
#$Revision: 130149 $
#$URL: svn://www.crystallography.net/cod/cif/1/00/81/1008146.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_1008146
loop_
_publ_author_name
'Bertaut, F'
'Blum, P'
'Magnano, G'
_publ_section_title
;
Structure des vanadite, chromite et ferrite monocalciques.
;
_journal_coden_ASTM COREAF
_journal_name_full
;
Comptes Rendus Hebdomadaires des Seances de l'Academie des Sciences
(1884 - 1965)
;
_journal_page_first 757
_journal_page_last 759
_journal_volume 241
_journal_year 1955
_chemical_formula_structural 'Ca V2 O4'
_chemical_formula_sum 'Ca O4 V2'
_chemical_name_systematic 'Calcium divanadium(III) oxide'
_space_group_IT_number 62
_symmetry_cell_setting orthorhombic
_symmetry_Int_Tables_number 62
_symmetry_space_group_name_Hall '-P 2c 2ab'
_symmetry_space_group_name_H-M 'P b n m'
_cell_angle_alpha 90
_cell_angle_beta 90
_cell_angle_gamma 90
_cell_formula_units_Z 4
_cell_length_a 10.66
_cell_length_b 9.2
_cell_length_c 3.01
_cell_volume 295.2
_cod_database_code 1008146
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
1/2-x,1/2+y,1/2-z
-x,-y,1/2+z
1/2+x,1/2-y,-z
-x,-y,-z
1/2+x,1/2-y,1/2+z
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
V1 V3+ 4 c 0.105 0.072 0.25 1. 0 d
V2 V3+ 4 c -0.105 -0.428 0.25 1. 0 d
Ca1 Ca2+ 4 c 0.346 0.241 0.25 1. 0 d
O1 O2- 4 c -0.145 -0.209 0.25 1. 0 d
O2 O2- 4 c 0. 0.383 0.25 1. 0 d
O3 O2- 4 c 0.225 0.47 0.25 1. 0 d
O4 O2- 4 c -0.413 -0.437 0.25 1. 0 d
loop_
_atom_type_symbol
_atom_type_oxidation_number
V3+ 3.000
Ca2+ 2.000
O2- -2.000
|
1008147.cif | #------------------------------------------------------------------------------
#$Date: 2015-01-27 21:58:39 +0200 (Tue, 27 Jan 2015) $
#$Revision: 130149 $
#$URL: svn://www.crystallography.net/cod/cif/1/00/81/1008147.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_1008147
loop_
_publ_author_name
'Bertaut, F'
'Forrat, F'
_publ_section_title
;
Structure des ferrites ferrimagnetiques des terres rares.
;
_journal_coden_ASTM COREAF
_journal_name_full
;
Comptes Rendus Hebdomadaires des Seances de l'Academie des Sciences
(1884 - 1965)
;
_journal_page_first 382
_journal_page_last 383
_journal_volume 242
_journal_year 1956
_chemical_formula_structural 'Fe5 Gd3 O12'
_chemical_formula_sum 'Fe5 Gd3 O12'
_chemical_name_systematic 'Pentairon(III) trigadolinium 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 12.44
_cell_length_b 12.44
_cell_length_c 12.44
_cell_volume 1925.1
_cod_database_code 1008147
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
Fe1 Fe3+ 16 a 0. 0. 0. 1. 0 d
Fe2 Fe3+ 24 d 0.375 0. 0.25 1. 0 d
Gd1 Gd3+ 24 c 0.125 0. 0.25 1. 0 d
O1 O2- 96 h 0.142 -0.038 0.052 1. 0 d
loop_
_atom_type_symbol
_atom_type_oxidation_number
Fe3+ 3.000
Gd3+ 3.000
O2- -2.000
|
1008148.cif | #------------------------------------------------------------------------------
#$Date: 2015-01-27 21:58:39 +0200 (Tue, 27 Jan 2015) $
#$Revision: 130149 $
#$URL: svn://www.crystallography.net/cod/cif/1/00/81/1008148.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_1008148
loop_
_publ_author_name
'Bertaut, F'
'Blum, P'
_publ_section_title 'Structure de disiliciure de cobalt.'
_journal_coden_ASTM COREAF
_journal_name_full
;
Comptes Rendus Hebdomadaires des Seances de l'Academie des Sciences
(1884 - 1965)
;
_journal_page_first 626
_journal_page_last 628
_journal_volume 231
_journal_year 1950
_chemical_formula_structural 'Co Si2'
_chemical_formula_sum 'Co Si2'
_chemical_name_systematic 'Cobalt disilicide *'
_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 5.365
_cell_length_b 5.365
_cell_length_c 5.365
_cell_volume 154.4
_cod_database_code 1008148
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
Co1 Co0 4 a 0. 0. 0. 1. 0 d
Si1 Si0 8 c 0.25 0.25 0.25 1. 0 d
loop_
_atom_type_symbol
_atom_type_oxidation_number
Co0 0.000
Si0 0.000
|
1008149.cif | #------------------------------------------------------------------------------
#$Date: 2015-01-27 21:58:39 +0200 (Tue, 27 Jan 2015) $
#$Revision: 130149 $
#$URL: svn://www.crystallography.net/cod/cif/1/00/81/1008149.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_1008149
loop_
_publ_author_name
'Darriet, J'
'Soubeyroux, J L'
'Touhara, H'
'Tressaud, A'
'Hagenmueller, P'
_publ_section_title
;
Interactions magnetiques intra- et interclusters dans les
pentafluorures Ru F~5~ Et Os F~5~
;
_journal_coden_ASTM MRBUAC
_journal_name_full 'Materials Research Bulletin'
_journal_page_first 315
_journal_page_last 324
_journal_paper_doi 10.1016/0025-5408(82)90079-4
_journal_volume 17
_journal_year 1982
_chemical_formula_structural 'Ru F5'
_chemical_formula_sum 'F5 Ru'
_chemical_name_systematic 'Ruthenium(V) fluoride'
_space_group_IT_number 14
_symmetry_cell_setting monoclinic
_symmetry_Int_Tables_number 14
_symmetry_space_group_name_Hall '-P 2ybc'
_symmetry_space_group_name_H-M 'P 1 21/c 1'
_cell_angle_alpha 90
_cell_angle_beta 99.53
_cell_angle_gamma 90
_cell_formula_units_Z 8
_cell_length_a 5.385
_cell_length_b 9.815
_cell_length_c 12.289
_cell_volume 640.6
_refine_ls_R_factor_all 0.05
_cod_database_code 1008149
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
-x,1/2+y,1/2-z
-x,-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
Ru1 Ru5+ 4 e 0.001 0.255 0.002 1. 0 d
Ru2 Ru5+ 4 e 0.3 0.0025 0.199 1. 0 d
F1 F1- 4 e 0.212(1) 0.080(1) 0.046(1) 1. 0 d
F2 F1- 4 e 0.096(1) 0.327(1) 0.127(1) 1. 0 d
F3 F1- 4 e 0.396(1) -0.079(1) 0.318(1) 1. 0 d
F4 F1- 4 e 0.504(1) 0.170(1) 0.258(1) 1. 0 d
F5 F1- 4 e -0.186(1) 0.425(1) -0.049(1) 1. 0 d
F6 F1- 4 e -0.101(1) 0.175(1) -0.138(1) 1. 0 d
F7 F1- 4 e -0.302(1) 0.175(1) 0.052(1) 1. 0 d
F8 F1- 4 e 0.608(1) -0.066(1) 0.154(1) 1. 0 d
F9 F1- 4 e 0.011(1) 0.075(1) 0.254(1) 1. 0 d
F10 F1- 4 e 0.299(1) 0.322(1) -0.066(1) 1. 0 d
loop_
_atom_type_symbol
_atom_type_oxidation_number
Ru5+ 5.000
F1- -1.000
|
1008150.cif | #------------------------------------------------------------------------------
#$Date: 2015-01-27 21:58:39 +0200 (Tue, 27 Jan 2015) $
#$Revision: 130149 $
#$URL: svn://www.crystallography.net/cod/cif/1/00/81/1008150.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_1008150
loop_
_publ_author_name
'Darriet, J'
'Soubeyroux, J L'
'Touhara, H'
'Tressaud, A'
'Hagenmueller, P'
_publ_section_title
;
Interactions magnetiques intra- et interclusters dans les
pentafluorures Ru F~5~ Et Os F~5~
;
_journal_coden_ASTM MRBUAC
_journal_name_full 'Materials Research Bulletin'
_journal_page_first 315
_journal_page_last 324
_journal_paper_doi 10.1016/0025-5408(82)90079-4
_journal_volume 17
_journal_year 1982
_chemical_formula_structural 'Os F5'
_chemical_formula_sum 'F5 Os'
_chemical_name_systematic 'Osmium(V) fluoride'
_space_group_IT_number 14
_symmetry_cell_setting monoclinic
_symmetry_Int_Tables_number 14
_symmetry_space_group_name_Hall '-P 2ybc'
_symmetry_space_group_name_H-M 'P 1 21/c 1'
_cell_angle_alpha 90
_cell_angle_beta 99.13
_cell_angle_gamma 90
_cell_formula_units_Z 8
_cell_length_a 5.403
_cell_length_b 9.866
_cell_length_c 12.336
_cell_volume 649.3
_refine_ls_R_factor_all 0.065
_cod_database_code 1008150
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
-x,1/2+y,1/2-z
-x,-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
Os1 Os5+ 4 e -0.002 0.255 0.015 1. 0 d
Os2 Os5+ 4 e 0.309 0.026 0.201 1. 0 d
F1 F1- 4 e 0.167(1) 0.080(1) 0.059(1) 1. 0 d
F2 F1- 4 e 0.094(1) 0.320(1) 0.131(1) 1. 0 d
F3 F1- 4 e 0.417(1) -0.066(1) 0.332(1) 1. 0 d
F4 F1- 4 e 0.480(1) 0.179(1) 0.244(1) 1. 0 d
F5 F1- 4 e -0.161(1) 0.422(1) -0.053(1) 1. 0 d
F6 F1- 4 e -0.060(1) 0.175(1) -0.151(1) 1. 0 d
F7 F1- 4 e -0.311(1) 0.174(1) 0.042(1) 1. 0 d
F8 F1- 4 e 0.558(1) -0.069(1) 0.152(1) 1. 0 d
F9 F1- 4 e 0.007(1) 0.068(1) 0.248(1) 1. 0 d
F10 F1- 4 e 0.310(1) 0.325(1) -0.050(1) 1. 0 d
loop_
_atom_type_symbol
_atom_type_oxidation_number
Os5+ 5.000
F1- -1.000
|
1008151.cif | #------------------------------------------------------------------------------
#$Date: 2016-02-18 17:37:37 +0200 (Thu, 18 Feb 2016) $
#$Revision: 176729 $
#$URL: svn://www.crystallography.net/cod/cif/1/00/81/1008151.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_1008151
loop_
_publ_author_name
'Sabatier, R'
'Vasson, A M'
'Vasson, A'
'Lethuillier, P'
'Soubeyroux, J L'
'Chevalier, R'
'Cousseins, J C'
_publ_section_title
;
Structural and magnetic studies of cesium fluorotitanate (Cs Ti F~4~)
;
_journal_coden_ASTM MRBUAC
_journal_name_full 'Materials Research Bulletin'
_journal_page_first 369
_journal_page_last 377
_journal_paper_doi 10.1016/0025-5408(82)90087-3
_journal_volume 17
_journal_year 1982
_chemical_formula_structural 'Cs Ti F4'
_chemical_formula_sum 'Cs F4 Ti'
_chemical_name_systematic 'Caesium tetrafluorotitanate(III)'
_space_group_IT_number 129
_symmetry_cell_setting tetragonal
_symmetry_space_group_name_Hall '-P 4a 2a'
_symmetry_space_group_name_H-M 'P 4/n m m :2'
_cell_angle_alpha 90
_cell_angle_beta 90
_cell_angle_gamma 90
_cell_formula_units_Z 4
_cell_length_a 7.897(2)
_cell_length_b 7.897(2)
_cell_length_c 6.506(1)
_cell_volume 405.7
_exptl_crystal_density_meas 4.19
_refine_ls_R_factor_all 0.052
_cod_original_sg_symbol_H-M 'P 4/n m m Z'
_cod_database_code 1008151
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
1/2-x,y,z
x,1/2-y,z
1/2-x,1/2-y,z
y,x,z
1/2-y,x,z
y,1/2-x,z
1/2-y,1/2-x,z
-x,-y,-z
1/2+x,-y,-z
-x,1/2+y,-z
1/2+x,1/2+y,-z
-y,-x,-z
1/2+y,-x,-z
-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
Cs1 Cs1+ 2 b 0.75 0.25 0.5 1. 0 d
Cs2 Cs1+ 2 c 0.25 0.25 0.4483(3) 1. 0 d
Ti1 Ti3+ 4 d 0. 0. 0. 1. 0 d
F1 F1- 8 i 0.25 -0.0019(19) 0.0470(16) 1. 0 d
F2 F1- 8 j -0.0295(9) -0.0295(9) 0.2840(15) 1. 0 d
loop_
_atom_type_symbol
_atom_type_oxidation_number
Cs1+ 1.000
Ti3+ 3.000
F1- -1.000
|