file_name stringlengths 11 11 | content stringlengths 1.16k 56.6M |
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1008952.cif | #------------------------------------------------------------------------------
#$Date: 2015-01-27 21:58:39 +0200 (Tue, 27 Jan 2015) $
#$Revision: 130149 $
#$URL: svn://www.crystallography.net/cod/cif/1/00/89/1008952.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_1008952
loop_
_publ_author_name
'van Smaalen, S'
'de Boer, J L'
'Meetsma, A'
'Graafsma, H'
'Sheu, H-S'
'Darovskikh, A'
'Coppens, P'
'Levy, F'
_publ_section_title
;
Determination of the structural distortions corresponding to the q1-
and q2- -type modulations in niobium triselenide Nb Se3
;
_journal_coden_ASTM PRBMDO
_journal_issue 6
_journal_name_full
;
Physical Review, Serie 3. B - Condensed Matter (18,1978-)
;
_journal_page_first 3103
_journal_page_last 3106
_journal_paper_doi 10.1103/PhysRevB.45.3103
_journal_volume 45
_journal_year 1992
_chemical_formula_structural 'Nb Se3'
_chemical_formula_sum 'Nb Se3'
_chemical_name_systematic 'Niobium selenide (1/3)'
_space_group_IT_number 11
_symmetry_cell_setting monoclinic
_symmetry_Int_Tables_number 11
_symmetry_space_group_name_Hall '-P 2yb'
_symmetry_space_group_name_H-M 'P 1 21/m 1'
_cell_angle_alpha 90
_cell_angle_beta 109.4(1)
_cell_angle_gamma 90
_cell_formula_units_Z 6
_cell_length_a 9.974(1)
_cell_length_b 3.476(2)
_cell_length_c 15.592(2)
_cell_volume 509.9
_refine_ls_R_factor_all 0.073
_cod_database_code 1008952
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
-x,1/2+y,-z
-x,-y,-z
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
Nb1 Nb0 2 e 0.3858(1) 0.25 0.7326(1) 1. 0 d
Nb2 Nb0 2 e 0.2615(1) 0.75 -0.0552(1) 1. 0 d
Nb3 Nb0 2 e 0.3780(1) 0.25 0.0837(1) 1. 0 d
Se1 Se0 2 e 0.2539(2) 0.75 0.8132(1) 1. 0 d
Se2 Se0 2 e 0.4601(2) 0.75 0.6267(1) 1. 0 d
Se3 Se0 2 e 0.5212(2) 0.75 0.7174(1) 1. 0 d
Se4 Se0 2 e 0.1260(2) 0.25 -0.0393(1) 1. 0 d
Se5 Se0 2 e 0.2273(2) 0.25 0.0491(1) 1. 0 d
Se6 Se0 2 e 0.3881(2) 0.25 0.8603(1) 1. 0 d
Se7 Se0 2 e 0.2534(2) 0.75 0.1716(1) 1. 0 d
Se8 Se0 2 e 0.4246(2) 0.75 -0.0195(1) 1. 0 d
Se9 Se0 2 e 0.4099(2) 0.75 0.1658(1) 1. 0 d
loop_
_atom_type_symbol
_atom_type_oxidation_number
Nb0 0.000
Se0 0.000
|
1008953.cif | #------------------------------------------------------------------------------
#$Date: 2015-01-27 21:58:39 +0200 (Tue, 27 Jan 2015) $
#$Revision: 130149 $
#$URL: svn://www.crystallography.net/cod/cif/1/00/89/1008953.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_1008953
loop_
_publ_author_name
'Benbertal, D'
'Mosset, A'
'Trombe, J C'
_publ_section_title
;
Synthese et structure cristalline d'un nouveau silicate de lanthane et
de titane
;
_journal_coden_ASTM MRBUAC
_journal_name_full 'Materials Research Bulletin'
_journal_page_first 47
_journal_page_last 54
_journal_paper_doi 10.1016/0025-5408(94)90104-X
_journal_volume 29
_journal_year 1994
_chemical_formula_structural 'La2 (Ti2 Si O9)'
_chemical_formula_sum 'La2 O9 Si Ti2'
_chemical_name_systematic 'Dilanthanum dititanosilicate'
_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 111.221(8)
_cell_angle_gamma 90
_cell_formula_units_Z 4
_cell_length_a 17.02899(300)
_cell_length_b 5.7415(4)
_cell_length_c 7.631(1)
_cell_volume 695.5
_refine_ls_R_factor_all 0.021
_cod_database_code 1008953
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
La1 La3+ 4 i 0.21084(2) 0. 0.30163(5) 1. 0 d
La2 La3+ 4 i 0.39449(2) 0.5 0.30461(5) 1. 0 d
Ti1 Ti4+ 4 g 0.5 0.2581(2) 0. 1. 0 d
Ti2 Ti4+ 4 i 0.41795(7) 0. 0.5494(2) 1. 0 d
Si1 Si4+ 4 i 0.3388(1) 0. 0.0201(3) 1. 0 d
O1 O2- 8 j 0.3832(2) 0.2447(7) -0.0119(5) 1. 0 d
O2 O2- 4 i 0.2455(4) 0. 0.868(1) 1. 0 d
O3 O2- 4 i 0.3463(4) 0. 0.2366(7) 1. 0 d
O4 O2- 8 j 0.3397(2) 0.2388(6) 0.5179(5) 1. 0 d
O5 O2- 4 i 0.5250(3) 0.5 0.1791(7) 1. 0 d
O6 O2- 4 h 0.5 0.2208(9) 0.5 1. 0 d
O7 O2- 4 i 0.4728(3) 0. 0.8149(7) 1. 0 d
loop_
_atom_type_symbol
_atom_type_oxidation_number
La3+ 3.000
Ti4+ 4.000
Si4+ 4.000
O2- -2.000
|
1008954.cif | #------------------------------------------------------------------------------
#$Date: 2016-02-14 16:26:36 +0200 (Sun, 14 Feb 2016) $
#$Revision: 176435 $
#$URL: svn://www.crystallography.net/cod/cif/1/00/89/1008954.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_1008954
loop_
_publ_author_name
'Dalmas de Reotier, P'
'Fruchart, D'
'Pontonnier, L'
'Vaillant, F'
'Wolfers, P'
'Yaouanc, A'
'Coey, J M D'
'Fruchart, R'
'L'Heritier, P'
_publ_section_title
;
Structural and magnetic properties of RE2 Fe14 B H (D)x; RE=Y, Ce, Er
;
_journal_coden_ASTM JCOMAH
_journal_name_full 'Journal of the Less-Common Metals'
_journal_page_first 133
_journal_page_last 144
_journal_paper_doi 10.1016/0022-5088(87)90040-3
_journal_volume 129
_journal_year 1987
_chemical_formula_structural 'Ce2 Fe14 B D3.7'
_chemical_formula_sum 'B Ce2 D3.7 Fe14'
_chemical_name_systematic 'Cerium iron boride deuteride (2/14/1/3.7)'
_space_group_IT_number 136
_symmetry_cell_setting tetragonal
_symmetry_Int_Tables_number 136
_symmetry_space_group_name_Hall '-P 4n 2n'
_symmetry_space_group_name_H-M 'P 42/m n m'
_cell_angle_alpha 90
_cell_angle_beta 90
_cell_angle_gamma 90
_cell_formula_units_Z 4
_cell_length_a 8.922
_cell_length_b 8.922
_cell_length_c 12.243
_cell_volume 974.6
_refine_ls_R_factor_all 0.055
_cod_original_formula_sum 'D3.7 B Ce2 Fe14'
_cod_database_code 1008954
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
-x,-y,z
1/2+x,1/2-y,1/2+z
1/2-x,1/2+y,1/2+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
y,x,z
-y,-x,z
1/2-y,1/2+x,1/2+z
1/2+y,1/2-x,1/2+z
-y,-x,-z
y,x,-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
Ce1 Ce0 4 f 0.14(2) 0.14 0. 1. 0 d
Ce2 Ce0 4 g 0.765(15) -0.765 0. 1. 0 d
Fe1 Fe0 4 c 0. 0.5 0. 1. 0 d
Fe2 Fe0 16 k 0.727(2) 0.083(2) 0.364(5) 1. 0 d
Fe3 Fe0 16 k 0.456(9) 0.135(3) 0.307(4) 1. 0 d
Fe4 Fe0 8 j 0.183(7) 0.183 0.251(5) 1. 0 d
Fe5 Fe0 8 j 0.414(3) 0.414 0.28(1) 1. 0 d
Fe6 Fe0 4 e 0. 0. 0.372(4) 1. 0 d
B1 B0 4 f 0.375(2) 0.375 0. 1. 0 d
D1 D0 8 j 0.413 0.413 0.412 0.33 0 d
D2 D0 16 k 0.446 0.266 0.39 0.5 0 d
D3 D0 16 k 0.475 0.18 0.45 0.13 0 d
D4 D0 4 e 0. 0. 0.151 0.5 0 d
loop_
_atom_type_symbol
_atom_type_oxidation_number
Ce0 0.000
Fe0 0.000
B0 0.000
D0 0.000
|
1008955.cif | #------------------------------------------------------------------------------
#$Date: 2015-01-27 21:58:39 +0200 (Tue, 27 Jan 2015) $
#$Revision: 130149 $
#$URL: svn://www.crystallography.net/cod/cif/1/00/89/1008955.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_1008955
loop_
_publ_author_name
'Collomb, A'
'Vallet-Regi, M'
_publ_section_title
;
Le zinc dans le ferrite hexagonal de type W: Ba Zn2 Fe16 O27
;
_journal_coden_ASTM MRBUAC
_journal_name_full 'Materials Research Bulletin'
_journal_page_first 753
_journal_page_last 760
_journal_paper_doi 10.1016/0025-5408(87)90028-6
_journal_volume 22
_journal_year 1987
_chemical_formula_analytical 'Ba Zn2 Fe16 O27'
_chemical_formula_structural 'Ba Zn1.73 Fe16.27 O27'
_chemical_formula_sum 'Ba Fe16.27 O27 Zn1.73'
_chemical_name_systematic 'Barium zinc iron oxide (1/1.7/16.3/27)'
_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 5.9333(9)
_cell_length_b 5.9333(9)
_cell_length_c 33.116(7)
_cell_volume 1009.6
_refine_ls_R_factor_all 0.029
_cod_database_code 1008955
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
-y,x-y,z
y-x,-x,z
-y,-x,z
y-x,y,z
x,x-y,z
-x,-y,-z
y,y-x,-z
x-y,x,-z
y,x,-z
x-y,-y,-z
-x,y-x,-z
-x,-y,1/2+z
y,y-x,1/2+z
x-y,x,1/2+z
y,x,1/2+z
x-y,-y,1/2+z
-x,y-x,1/2+z
x,y,1/2-z
-y,x-y,1/2-z
y-x,-x,1/2-z
-y,-x,1/2-z
y-x,y,1/2-z
x,x-y,1/2-z
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_symmetry_multiplicity
_atom_site_Wyckoff_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
_atom_site_attached_hydrogens
_atom_site_calc_flag
Ba1 Ba2+ 2 b 0. 0. 0.25 1. 0 d
Fe1 Fe3+ 4 f 0.3333 0.6667 -0.2434(8) 0.5 0 d
Fe2 Fe3+ 4 f 0.3333 0.6667 -0.4249(3) 1. 0 d
Fe3 Fe3+ 6 g 0.5 0. 0. 1. 0 d
Fe4 Fe3+ 4 e 0. 0. 0.0571(3) 0.34 0 d
Zn1 Zn2+ 4 e 0. 0. 0.0571(34) 0.66(3) 0 d
Fe5 Fe3+ 4 f 0.3333 0.6667 0.0930(3) 0.79 0 d
Zn2 Zn2+ 4 f 0.3333 0.6667 0.0930(3) 0.21(3) 0 d
Fe6 Fe3+ 4 f 0.3333 0.6667 0.2077(3) 1. 0 d
Fe7 Fe3+ 12 k -0.1644(5) -0.3288 0.1500(1) 1. 0 d
O1 O2- 4 e 0. 0. 0.1124(7) 1. 0 d
O2 O2- 4 f 0.3333 0.6667 0.0363(10) 1. 0 d
O3 O2- 4 f 0.3333 0.6667 -0.3206(10) 1. 0 d
O4 O2- 6 h 0.4833(20) 0.9666 0.25 1. 0 d
O5 O2- 12 k 0.5126(17) 0.0252 0.1098(3) 1. 0 d
O6 O2- 12 k -0.1806(9) -0.3612 0.0352(4) 1. 0 d
O7 O2- 12 k 0.1637(11) 0.3274 0.1789(4) 1. 0 d
loop_
_atom_type_symbol
_atom_type_oxidation_number
Ba2+ 2.000
Fe3+ 3.000
Zn2+ 2.000
O2- -2.000
|
1008956.cif | #------------------------------------------------------------------------------
#$Date: 2015-01-27 21:58:39 +0200 (Tue, 27 Jan 2015) $
#$Revision: 130149 $
#$URL: svn://www.crystallography.net/cod/cif/1/00/89/1008956.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_1008956
loop_
_publ_author_name
'Nasr Eddine, M'
'Bertaut, E F'
'Roubin, M'
'Paris, J'
_publ_section_title
;
Etude cristallographique de Cr(1-x) V(x) N a basse temperature
;
_journal_coden_ASTM ACBCAR
_journal_name_full 'Acta Crystallographica B (24,1968-38,1982)'
_journal_page_first 3010
_journal_page_last 3013
_journal_paper_doi 10.1107/S0567740877010164
_journal_volume 33
_journal_year 1977
_chemical_compound_source synthetic
_chemical_formula_structural 'Cr N'
_chemical_formula_sum 'Cr N'
_chemical_name_mineral Carlsbergite
_chemical_name_systematic 'Chromium(III) nitride'
_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 4.1480(5)
_cell_length_b 4.148
_cell_length_c 4.148
_cell_volume 71.4
_cod_database_code 1008956
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
Cr1 Cr3+ 4 a 0. 0. 0. 1. 0 d
N1 N3- 4 b 0.5 0.5 0.5 1. 0 d
loop_
_atom_type_symbol
_atom_type_oxidation_number
Cr3+ 3.000
N3- -3.000
|
1008957.cif | #------------------------------------------------------------------------------
#$Date: 2016-02-14 16:26:36 +0200 (Sun, 14 Feb 2016) $
#$Revision: 176435 $
#$URL: svn://www.crystallography.net/cod/cif/1/00/89/1008957.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_1008957
loop_
_publ_author_name
'Nasr Eddine, M'
'Bertaut, E F'
'Roubin, M'
'Paris, J'
_publ_section_title
;
Etude cristallographique de Cr(1-x) V(x) N a basse temperature
;
_journal_coden_ASTM ACBCAR
_journal_name_full 'Acta Crystallographica B (24,1968-38,1982)'
_journal_page_first 3010
_journal_page_last 3013
_journal_paper_doi 10.1107/S0567740877010164
_journal_volume 33
_journal_year 1977
_chemical_formula_structural '(Cr0.5 V0.5) N'
_chemical_formula_sum 'Cr0.5 N V0.5'
_chemical_name_systematic 'Chromium vanadium nitride (0.5/0.5/1)'
_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 4.1390(5)
_cell_length_b 4.139
_cell_length_c 4.139
_cell_volume 70.9
_cod_original_formula_sum 'Cr.5 N V.5'
_cod_database_code 1008957
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
Cr1 Cr3+ 4 a 0. 0. 0. 0.5 0 d
V1 V3+ 4 a 0. 0. 0. 0.5 0 d
N1 N3- 4 b 0.5 0.5 0.5 1. 0 d
loop_
_atom_type_symbol
_atom_type_oxidation_number
Cr3+ 3.000
V3+ 3.000
N3- -3.000
|
1008958.cif | #------------------------------------------------------------------------------
#$Date: 2016-02-14 16:26:36 +0200 (Sun, 14 Feb 2016) $
#$Revision: 176435 $
#$URL: svn://www.crystallography.net/cod/cif/1/00/89/1008958.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_1008958
loop_
_publ_author_name
'Nasr Eddine, M'
'Bertaut, E F'
'Roubin, M'
'Paris, J'
_publ_section_title
;
Etude cristallographique de Cr(1-x) V(x) N a basse temperature
;
_journal_coden_ASTM ACBCAR
_journal_name_full 'Acta Crystallographica B (24,1968-38,1982)'
_journal_page_first 3010
_journal_page_last 3013
_journal_paper_doi 10.1107/S0567740877010164
_journal_volume 33
_journal_year 1977
_chemical_formula_structural 'Cr0.9375 V0.0625 N'
_chemical_formula_sum 'Cr0.9375 N V0.0625'
_chemical_name_systematic 'Chromium vanadium nitride (0.94/0.06/1)'
_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 4.1465(5)
_cell_length_b 4.1465
_cell_length_c 4.1465
_cell_volume 71.3
_cod_original_formula_sum 'Cr.9375 N V.0625'
_cod_database_code 1008958
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
Cr1 Cr3+ 4 a 0. 0. 0. 0.9375 0 d
V1 V3+ 4 a 0. 0. 0. 0.0625 0 d
N1 N3- 4 b 0.5 0.5 0.5 1. 0 d
loop_
_atom_type_symbol
_atom_type_oxidation_number
Cr3+ 3.000
V3+ 3.000
N3- -3.000
|
1008959.cif | #------------------------------------------------------------------------------
#$Date: 2016-02-14 16:26:36 +0200 (Sun, 14 Feb 2016) $
#$Revision: 176435 $
#$URL: svn://www.crystallography.net/cod/cif/1/00/89/1008959.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_1008959
loop_
_publ_author_name
'Nasr Eddine, M'
'Bertaut, E F'
'Roubin, M'
'Paris, J'
_publ_section_title
;
Etude cristallographique de Cr(1-x) V(x) N a basse temperature
;
_journal_coden_ASTM ACBCAR
_journal_name_full 'Acta Crystallographica B (24,1968-38,1982)'
_journal_page_first 3010
_journal_page_last 3013
_journal_paper_doi 10.1107/S0567740877010164
_journal_volume 33
_journal_year 1977
_chemical_formula_structural 'Cr0.9375 V0.0625 N'
_chemical_formula_sum 'Cr0.9375 N V0.0625'
_chemical_name_systematic
;
Chromium vanadium nitride (0.94/0.06/1) - LT
;
_space_group_IT_number 59
_symmetry_cell_setting orthorhombic
_symmetry_space_group_name_Hall '-P 2c 2bc'
_symmetry_space_group_name_H-M 'P n m m :2'
_cell_angle_alpha 90
_cell_angle_beta 90
_cell_angle_gamma 90
_cell_formula_units_Z 2
_cell_length_a 2.8831(5)
_cell_length_b 2.9638
_cell_length_c 4.1342
_cell_volume 35.3
_cod_original_sg_symbol_H-M 'P n m m Z'
_cod_original_formula_sum 'Cr.9375 N V.0625'
_cod_database_code 1008959
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
x,y,1/2-z
x,1/2-y,z
x,1/2-y,1/2-z
-x,-y,-z
-x,-y,1/2+z
-x,1/2+y,-z
-x,1/2+y,1/2+z
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_symmetry_multiplicity
_atom_site_Wyckoff_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
_atom_site_attached_hydrogens
_atom_site_calc_flag
Cr1 Cr3+ 2 a 0.24 0.25 0.25 0.9375 0 d
V1 V3+ 2 a 0.24 0.25 0.25 0.0625 0 d
N1 N3- 2 a 0.26 0.25 0.25 1. 0 d
loop_
_atom_type_symbol
_atom_type_oxidation_number
Cr3+ 3.000
V3+ 3.000
N3- -3.000
|
1008960.cif | #------------------------------------------------------------------------------
#$Date: 2016-02-18 17:37:37 +0200 (Thu, 18 Feb 2016) $
#$Revision: 176729 $
#$URL: svn://www.crystallography.net/cod/cif/1/00/89/1008960.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_1008960
loop_
_publ_author_name
'Fruchart, D'
'Convert, O'
'Wolfers, P'
'Madar, R'
'Senateur, J P'
'Fruchart, R'
_publ_section_title
;
Structure antiferromagnetique de Fe1.125 Te accompagnee d'une
deformation monoclinique
;
_journal_coden_ASTM MRBUAC
_journal_name_full 'Materials Research Bulletin'
_journal_page_first 169
_journal_page_last 174
_journal_paper_doi 10.1016/0025-5408(75)90151-8
_journal_volume 10
_journal_year 1974
_chemical_formula_structural 'Fe1.125 Te'
_chemical_formula_sum 'Fe1.125 Te'
_chemical_name_systematic 'Iron telluride (1.13/1)'
_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 3.8245
_cell_length_b 3.8245
_cell_length_c 6.2818
_cell_volume 91.9
_refine_ls_R_factor_all 0.033
_cod_original_sg_symbol_H-M 'P 4/n m m S'
_cod_database_code 1008960
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
Fe1 Fe0 2 a 0. 0. 0. 1. 0 d
Fe2 Fe0 2 c 0.5 0. 0.561 0.125(2) 0 d
Te1 Te0 2 c 0.5 0. 0.273 1. 0 d
loop_
_atom_type_symbol
_atom_type_oxidation_number
Fe0 0.000
Te0 0.000
|
1008961.cif | #------------------------------------------------------------------------------
#$Date: 2016-02-14 16:26:36 +0200 (Sun, 14 Feb 2016) $
#$Revision: 176435 $
#$URL: svn://www.crystallography.net/cod/cif/1/00/89/1008961.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_1008961
loop_
_publ_author_name
'Mosset, A'
'Jeannin, Y'
_publ_section_title
;
Etude cristallographique de l'arsenotellurure de zirconium quadratique
;
_journal_coden_ASTM JSSCBI
_journal_name_full 'Journal of Solid State Chemistry'
_journal_page_first 124
_journal_page_last 131
_journal_paper_doi 10.1016/0022-4596(73)90144-8
_journal_volume 7
_journal_year 1973
_chemical_formula_structural 'Zr As1.43 Te0.46'
_chemical_formula_sum 'As1.43 Te0.46 Zr'
_chemical_name_systematic 'Zirconium arsenide telluride (1/1.43/0.46)'
_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 2
_cell_length_a 3.82(1)
_cell_length_b 3.82
_cell_length_c 8.17(2)
_cell_volume 119.2
_exptl_crystal_density_meas 7.14(5)
_refine_ls_R_factor_all 0.081
_cod_original_sg_symbol_H-M 'P 4/n m m Z'
_cod_original_formula_sum 'As1.43 Te.46 Zr'
_cod_database_code 1008961
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_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
As1 0.003(1) 0. 0. 0.003(1) 0. 0.004(1)
Zr1 0.006(1) 0. 0. 0.006(1) 0. 0.003(1)
As2 0.006(1) 0. 0. 0.006(1) 0. 0.003(1)
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
As1 As2- 2 a 0.75 0.25 0. 1. 0 d
Zr1 Zr4+ 2 c 0.25 0.25 0.2599 0.575 0 d
As2 As2- 2 c 0.25 0.25 0.2599 0.425 0 d
Zr2 Zr4+ 2 c 0.25 0.25 0.6192 0.43 0 d
Te1 Te2- 2 c 0.25 0.25 0.6192 0.455 0 d
loop_
_atom_type_symbol
_atom_type_oxidation_number
As2- -2.190
Zr4+ 4.000
Te2- -2.000
|
1008962.cif | #------------------------------------------------------------------------------
#$Date: 2016-02-18 17:37:37 +0200 (Thu, 18 Feb 2016) $
#$Revision: 176729 $
#$URL: svn://www.crystallography.net/cod/cif/1/00/89/1008962.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_1008962
loop_
_publ_author_name
'Senateur, J P'
'Rouault, A'
'Fruchart, R'
_publ_section_title
;
Structure and alloy chemistry of metastable Ge Sb
;
_journal_coden_ASTM JSSCBI
_journal_name_full 'Journal of Solid State Chemistry'
_journal_page_first 226
_journal_page_last 228
_journal_paper_doi 10.1016/0022-4596(72)90032-1
_journal_volume 5
_journal_year 1972
_chemical_formula_structural 'Co Mn Sb'
_chemical_formula_sum 'Co Mn Sb'
_chemical_name_systematic 'Cobalt manganese antimonide (1/1/1)'
_space_group_IT_number 227
_symmetry_cell_setting cubic
_symmetry_space_group_name_Hall '-F 4vw 2vw 3'
_symmetry_space_group_name_H-M 'F d -3 m :2'
_cell_angle_alpha 90
_cell_angle_beta 90
_cell_angle_gamma 90
_cell_formula_units_Z 32
_cell_length_a 11.746
_cell_length_b 11.746
_cell_length_c 11.746
_cell_volume 1620.6
_refine_ls_R_factor_all 0.095
_cod_original_sg_symbol_H-M 'F d -3 m Z'
_cod_database_code 1008962
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
x,1/4-y,1/4-z
1/4-x,y,1/4-z
1/4-x,1/4-y,z
y,z,x
1/4-y,1/4-z,x
y,1/4-z,1/4-x
1/4-y,z,1/4-x
z,x,y
1/4-z,x,1/4-y
1/4-z,1/4-x,y
z,1/4-x,1/4-y
x,z,y
x,1/4-z,1/4-y
1/4-x,1/4-z,y
1/4-x,z,1/4-y
y,x,z
1/4-y,x,1/4-z
y,1/4-x,1/4-z
1/4-y,1/4-x,z
z,y,x
1/4-z,1/4-y,x
1/4-z,y,1/4-x
z,1/4-y,1/4-x
-x,-y,-z
-x,3/4+y,3/4+z
3/4+x,-y,3/4+z
3/4+x,3/4+y,-z
-y,-z,-x
3/4+y,3/4+z,-x
-y,3/4+z,3/4+x
3/4+y,-z,3/4+x
-z,-x,-y
3/4+z,-x,3/4+y
3/4+z,3/4+x,-y
-z,3/4+x,3/4+y
-x,-z,-y
-x,3/4+z,3/4+y
3/4+x,3/4+z,-y
3/4+x,-z,3/4+y
-y,-x,-z
3/4+y,-x,3/4+z
-y,3/4+x,3/4+z
3/4+y,3/4+x,-z
-z,-y,-x
3/4+z,3/4+y,-x
3/4+z,-y,3/4+x
-z,3/4+y,3/4+x
x,1/2+y,1/2+z
1/2+x,y,1/2+z
1/2+x,1/2+y,z
x,3/4-y,3/4-z
1/2+x,1/4-y,3/4-z
1/2+x,3/4-y,1/4-z
1/4-x,1/2+y,3/4-z
3/4-x,y,3/4-z
3/4-x,1/2+y,1/4-z
1/4-x,3/4-y,1/2+z
3/4-x,1/4-y,1/2+z
3/4-x,3/4-y,z
y,1/2+z,1/2+x
1/2+y,z,1/2+x
1/2+y,1/2+z,x
1/4-y,3/4-z,1/2+x
3/4-y,1/4-z,1/2+x
3/4-y,3/4-z,x
y,3/4-z,3/4-x
1/2+y,1/4-z,3/4-x
1/2+y,3/4-z,1/4-x
1/4-y,1/2+z,3/4-x
3/4-y,z,3/4-x
3/4-y,1/2+z,1/4-x
z,1/2+x,1/2+y
1/2+z,x,1/2+y
1/2+z,1/2+x,y
1/4-z,1/2+x,3/4-y
3/4-z,x,3/4-y
3/4-z,1/2+x,1/4-y
1/4-z,3/4-x,1/2+y
3/4-z,1/4-x,1/2+y
3/4-z,3/4-x,y
z,3/4-x,3/4-y
1/2+z,1/4-x,3/4-y
1/2+z,3/4-x,1/4-y
x,1/2+z,1/2+y
1/2+x,z,1/2+y
1/2+x,1/2+z,y
x,3/4-z,3/4-y
1/2+x,1/4-z,3/4-y
1/2+x,3/4-z,1/4-y
1/4-x,3/4-z,1/2+y
3/4-x,1/4-z,1/2+y
3/4-x,3/4-z,y
1/4-x,1/2+z,3/4-y
3/4-x,z,3/4-y
3/4-x,1/2+z,1/4-y
y,1/2+x,1/2+z
1/2+y,x,1/2+z
1/2+y,1/2+x,z
1/4-y,1/2+x,3/4-z
3/4-y,x,3/4-z
3/4-y,1/2+x,1/4-z
y,3/4-x,3/4-z
1/2+y,1/4-x,3/4-z
1/2+y,3/4-x,1/4-z
1/4-y,3/4-x,1/2+z
3/4-y,1/4-x,1/2+z
3/4-y,3/4-x,z
z,1/2+y,1/2+x
1/2+z,y,1/2+x
1/2+z,1/2+y,x
1/4-z,3/4-y,1/2+x
3/4-z,1/4-y,1/2+x
3/4-z,3/4-y,x
1/4-z,1/2+y,3/4-x
3/4-z,y,3/4-x
3/4-z,1/2+y,1/4-x
z,3/4-y,3/4-x
1/2+z,1/4-y,3/4-x
1/2+z,3/4-y,1/4-x
-x,1/2-y,1/2-z
1/2-x,-y,1/2-z
1/2-x,1/2-y,-z
-x,1/4+y,1/4+z
1/2-x,3/4+y,1/4+z
1/2-x,1/4+y,3/4+z
3/4+x,1/2-y,1/4+z
1/4+x,-y,1/4+z
1/4+x,1/2-y,3/4+z
3/4+x,1/4+y,1/2-z
1/4+x,3/4+y,1/2-z
1/4+x,1/4+y,-z
-y,1/2-z,1/2-x
1/2-y,-z,1/2-x
1/2-y,1/2-z,-x
3/4+y,1/4+z,1/2-x
1/4+y,3/4+z,1/2-x
1/4+y,1/4+z,-x
-y,1/4+z,1/4+x
1/2-y,3/4+z,1/4+x
1/2-y,1/4+z,3/4+x
3/4+y,1/2-z,1/4+x
1/4+y,-z,1/4+x
1/4+y,1/2-z,3/4+x
-z,1/2-x,1/2-y
1/2-z,-x,1/2-y
1/2-z,1/2-x,-y
3/4+z,1/2-x,1/4+y
1/4+z,-x,1/4+y
1/4+z,1/2-x,3/4+y
3/4+z,1/4+x,1/2-y
1/4+z,3/4+x,1/2-y
1/4+z,1/4+x,-y
-z,1/4+x,1/4+y
1/2-z,3/4+x,1/4+y
1/2-z,1/4+x,3/4+y
-x,1/2-z,1/2-y
1/2-x,-z,1/2-y
1/2-x,1/2-z,-y
-x,1/4+z,1/4+y
1/2-x,3/4+z,1/4+y
1/2-x,1/4+z,3/4+y
3/4+x,1/4+z,1/2-y
1/4+x,3/4+z,1/2-y
1/4+x,1/4+z,-y
3/4+x,1/2-z,1/4+y
1/4+x,-z,1/4+y
1/4+x,1/2-z,3/4+y
-y,1/2-x,1/2-z
1/2-y,-x,1/2-z
1/2-y,1/2-x,-z
3/4+y,1/2-x,1/4+z
1/4+y,-x,1/4+z
1/4+y,1/2-x,3/4+z
-y,1/4+x,1/4+z
1/2-y,3/4+x,1/4+z
1/2-y,1/4+x,3/4+z
3/4+y,1/4+x,1/2-z
1/4+y,3/4+x,1/2-z
1/4+y,1/4+x,-z
-z,1/2-y,1/2-x
1/2-z,-y,1/2-x
1/2-z,1/2-y,-x
3/4+z,1/4+y,1/2-x
1/4+z,3/4+y,1/2-x
1/4+z,1/4+y,-x
3/4+z,1/2-y,1/4+x
1/4+z,-y,1/4+x
1/4+z,1/2-y,3/4+x
-z,1/4+y,1/4+x
1/2-z,3/4+y,1/4+x
1/2-z,1/4+y,3/4+x
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_symmetry_multiplicity
_atom_site_Wyckoff_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
_atom_site_attached_hydrogens
_atom_site_calc_flag
Sb1 Sb0 32 e 0.2563(8) 0.2563 0.2563 1. 0 d
Mn1 Mn0 16 c 0. 0. 0. 1. 0 d
Mn2 Mn0 16 d 0.5 0.5 0.5 1. 0 d
Co1 Co0 8 a 0.125 0.125 0.125 1. 0 d
Co2 Co0 48 f 0.3613(5) 0.125 0.125 0.5 0 d
loop_
_atom_type_symbol
_atom_type_oxidation_number
Sb0 0.000
Mn0 0.000
Co0 0.000
|
1008963.cif | #------------------------------------------------------------------------------
#$Date: 2015-01-27 21:58:39 +0200 (Tue, 27 Jan 2015) $
#$Revision: 130149 $
#$URL: svn://www.crystallography.net/cod/cif/1/00/89/1008963.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_1008963
loop_
_publ_author_name
'Caye, R'
'Laurent, Y'
'Picot, P'
'Pierrot, R'
'Levy, C'
_publ_section_title
;
La hocartite, Ag2 Sn Fe S4, une nouvelle espece minerale
;
_journal_coden_ASTM BUFCAE
_journal_name_full
;
Bulletin de la Societe Francaise de Mineralogie et de Cristallographie
(72,1949-100,1977)
;
_journal_page_first 383
_journal_page_last 387
_journal_volume 91
_journal_year 1968
_chemical_compound_source 'from Tacama, Bolivia'
_chemical_formula_structural 'Ag2 Fe (Sn S4)'
_chemical_formula_sum 'Ag2 Fe S4 Sn'
_chemical_name_mineral Hocartite
_chemical_name_systematic 'Disilver iron tetrathiostannate'
_space_group_IT_number 121
_symmetry_cell_setting tetragonal
_symmetry_Int_Tables_number 121
_symmetry_space_group_name_Hall 'I -4 2'
_symmetry_space_group_name_H-M 'I -4 2 m'
_cell_angle_alpha 90
_cell_angle_beta 90
_cell_angle_gamma 90
_cell_formula_units_Z 2
_cell_length_a 5.74(3)
_cell_length_b 5.74(3)
_cell_length_c 10.96(5)
_cell_volume 361.1
_exptl_crystal_density_meas 4.76
_cod_database_code 1008963
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
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
Fe1 Fe2+ 2 a 0. 0. 0. 1. 0 d
Sn1 Sn4+ 2 b 0. 0. 0.5 1. 0 d
Ag1 Ag1+ 4 d 0.5 0. 0.25 1. 0 d
S1 S2- 8 i 0.245 0.245 0.132 1. 0 d
loop_
_atom_type_symbol
_atom_type_oxidation_number
Fe2+ 2.000
Sn4+ 4.000
Ag1+ 1.000
S2- -2.000
|
1008964.cif | #------------------------------------------------------------------------------
#$Date: 2015-01-27 21:58:39 +0200 (Tue, 27 Jan 2015) $
#$Revision: 130149 $
#$URL: svn://www.crystallography.net/cod/cif/1/00/89/1008964.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_1008964
loop_
_publ_author_name
'Roy-Montreuil, J'
'Deyris, B'
'Fruchart, R'
'Michel, A'
_publ_section_title
;
Etude sur la structure cristallographique du compose Nb Mn Ge
;
_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 615
_journal_page_last 617
_journal_volume 266
_journal_year 1968
_chemical_formula_structural 'Nb Mn Ge'
_chemical_formula_sum 'Ge Mn Nb'
_chemical_name_systematic 'Niobium manganese germanide (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 6.540(1)
_cell_length_b 6.540(1)
_cell_length_c 3.631(2)
_cell_volume 134.5
_cod_database_code 1008964
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
Nb1 Nb0 3 g 0.582 0. 0.5 1. 0 d
Mn1 Mn0 3 f 0.252 0. 0. 1. 0 d
Ge1 Ge0 2 c 0.3333 0.6667 0. 1. 0 d
Ge2 Ge0 1 b 0. 0. 0.5 1. 0 d
loop_
_atom_type_symbol
_atom_type_oxidation_number
Nb0 0.000
Mn0 0.000
Ge0 0.000
|
1008965.cif | #------------------------------------------------------------------------------
#$Date: 2017-09-03 02:11:20 +0300 (Sun, 03 Sep 2017) $
#$Revision: 200135 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/00/89/1008965.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_1008965
loop_
_publ_author_name
'Muller, Olaf'
'Roy, Rustum'
_publ_section_title
;
Formation and stability of the platinum and rhodium oxides at high
oxygen pressures and the structures of Pt~3~O~4~, \b-PtO~2~ and RhO~2~
;
_journal_coden_ASTM JCOMAH
_journal_issue 2
_journal_name_full 'Journal of the Less-Common Metals'
_journal_page_first 129
_journal_page_last 146
_journal_paper_doi 10.1016/0022-5088(68)90070-2
_journal_volume 16
_journal_year 1968
_chemical_formula_structural 'Pt3 O4'
_chemical_formula_sum 'O4 Pt3'
_chemical_name_systematic 'Platinum oxide (3/4)'
_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 5.585
_cell_length_b 5.585
_cell_length_c 5.585
_cell_volume 174.2
_refine_ls_R_factor_all 0.152
_cod_database_code 1008965
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
Pt1 Pt3+ 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
Pt3+ 2.670
O2- -2.000
|
1008966.cif | #------------------------------------------------------------------------------
#$Date: 2016-02-18 17:37:37 +0200 (Thu, 18 Feb 2016) $
#$Revision: 176729 $
#$URL: svn://www.crystallography.net/cod/cif/1/00/89/1008966.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_1008966
loop_
_publ_author_name
'Colominas-Broquetas, C'
'Van Qui, V'
'Bertaut, E F'
_publ_section_title 'Structure magnetique de Co Cr2 S4'
_journal_coden_ASTM BUFCAE
_journal_name_full
;
Bulletin de la Societe Francaise de Mineralogie et de Cristallographie
(72,1949-100,1977)
;
_journal_page_first 109
_journal_page_last 110
_journal_volume 90
_journal_year 1967
_chemical_formula_structural 'Co Cr2 S4'
_chemical_formula_sum 'Co Cr2 S4'
_chemical_name_systematic 'Cobalt dichromium sulfide'
_space_group_IT_number 227
_symmetry_cell_setting cubic
_symmetry_space_group_name_Hall '-F 4vw 2vw 3'
_symmetry_space_group_name_H-M 'F d -3 m :2'
_cell_angle_alpha 90
_cell_angle_beta 90
_cell_angle_gamma 90
_cell_formula_units_Z 8
_cell_length_a 9.90(1)
_cell_length_b 9.9
_cell_length_c 9.9
_cell_volume 970.3
_refine_ls_R_factor_all 0.032
_cod_original_sg_symbol_H-M 'F d -3 m Z'
_cod_database_code 1008966
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
x,1/4-y,1/4-z
1/4-x,y,1/4-z
1/4-x,1/4-y,z
y,z,x
1/4-y,1/4-z,x
y,1/4-z,1/4-x
1/4-y,z,1/4-x
z,x,y
1/4-z,x,1/4-y
1/4-z,1/4-x,y
z,1/4-x,1/4-y
x,z,y
x,1/4-z,1/4-y
1/4-x,1/4-z,y
1/4-x,z,1/4-y
y,x,z
1/4-y,x,1/4-z
y,1/4-x,1/4-z
1/4-y,1/4-x,z
z,y,x
1/4-z,1/4-y,x
1/4-z,y,1/4-x
z,1/4-y,1/4-x
-x,-y,-z
-x,3/4+y,3/4+z
3/4+x,-y,3/4+z
3/4+x,3/4+y,-z
-y,-z,-x
3/4+y,3/4+z,-x
-y,3/4+z,3/4+x
3/4+y,-z,3/4+x
-z,-x,-y
3/4+z,-x,3/4+y
3/4+z,3/4+x,-y
-z,3/4+x,3/4+y
-x,-z,-y
-x,3/4+z,3/4+y
3/4+x,3/4+z,-y
3/4+x,-z,3/4+y
-y,-x,-z
3/4+y,-x,3/4+z
-y,3/4+x,3/4+z
3/4+y,3/4+x,-z
-z,-y,-x
3/4+z,3/4+y,-x
3/4+z,-y,3/4+x
-z,3/4+y,3/4+x
x,1/2+y,1/2+z
1/2+x,y,1/2+z
1/2+x,1/2+y,z
x,3/4-y,3/4-z
1/2+x,1/4-y,3/4-z
1/2+x,3/4-y,1/4-z
1/4-x,1/2+y,3/4-z
3/4-x,y,3/4-z
3/4-x,1/2+y,1/4-z
1/4-x,3/4-y,1/2+z
3/4-x,1/4-y,1/2+z
3/4-x,3/4-y,z
y,1/2+z,1/2+x
1/2+y,z,1/2+x
1/2+y,1/2+z,x
1/4-y,3/4-z,1/2+x
3/4-y,1/4-z,1/2+x
3/4-y,3/4-z,x
y,3/4-z,3/4-x
1/2+y,1/4-z,3/4-x
1/2+y,3/4-z,1/4-x
1/4-y,1/2+z,3/4-x
3/4-y,z,3/4-x
3/4-y,1/2+z,1/4-x
z,1/2+x,1/2+y
1/2+z,x,1/2+y
1/2+z,1/2+x,y
1/4-z,1/2+x,3/4-y
3/4-z,x,3/4-y
3/4-z,1/2+x,1/4-y
1/4-z,3/4-x,1/2+y
3/4-z,1/4-x,1/2+y
3/4-z,3/4-x,y
z,3/4-x,3/4-y
1/2+z,1/4-x,3/4-y
1/2+z,3/4-x,1/4-y
x,1/2+z,1/2+y
1/2+x,z,1/2+y
1/2+x,1/2+z,y
x,3/4-z,3/4-y
1/2+x,1/4-z,3/4-y
1/2+x,3/4-z,1/4-y
1/4-x,3/4-z,1/2+y
3/4-x,1/4-z,1/2+y
3/4-x,3/4-z,y
1/4-x,1/2+z,3/4-y
3/4-x,z,3/4-y
3/4-x,1/2+z,1/4-y
y,1/2+x,1/2+z
1/2+y,x,1/2+z
1/2+y,1/2+x,z
1/4-y,1/2+x,3/4-z
3/4-y,x,3/4-z
3/4-y,1/2+x,1/4-z
y,3/4-x,3/4-z
1/2+y,1/4-x,3/4-z
1/2+y,3/4-x,1/4-z
1/4-y,3/4-x,1/2+z
3/4-y,1/4-x,1/2+z
3/4-y,3/4-x,z
z,1/2+y,1/2+x
1/2+z,y,1/2+x
1/2+z,1/2+y,x
1/4-z,3/4-y,1/2+x
3/4-z,1/4-y,1/2+x
3/4-z,3/4-y,x
1/4-z,1/2+y,3/4-x
3/4-z,y,3/4-x
3/4-z,1/2+y,1/4-x
z,3/4-y,3/4-x
1/2+z,1/4-y,3/4-x
1/2+z,3/4-y,1/4-x
-x,1/2-y,1/2-z
1/2-x,-y,1/2-z
1/2-x,1/2-y,-z
-x,1/4+y,1/4+z
1/2-x,3/4+y,1/4+z
1/2-x,1/4+y,3/4+z
3/4+x,1/2-y,1/4+z
1/4+x,-y,1/4+z
1/4+x,1/2-y,3/4+z
3/4+x,1/4+y,1/2-z
1/4+x,3/4+y,1/2-z
1/4+x,1/4+y,-z
-y,1/2-z,1/2-x
1/2-y,-z,1/2-x
1/2-y,1/2-z,-x
3/4+y,1/4+z,1/2-x
1/4+y,3/4+z,1/2-x
1/4+y,1/4+z,-x
-y,1/4+z,1/4+x
1/2-y,3/4+z,1/4+x
1/2-y,1/4+z,3/4+x
3/4+y,1/2-z,1/4+x
1/4+y,-z,1/4+x
1/4+y,1/2-z,3/4+x
-z,1/2-x,1/2-y
1/2-z,-x,1/2-y
1/2-z,1/2-x,-y
3/4+z,1/2-x,1/4+y
1/4+z,-x,1/4+y
1/4+z,1/2-x,3/4+y
3/4+z,1/4+x,1/2-y
1/4+z,3/4+x,1/2-y
1/4+z,1/4+x,-y
-z,1/4+x,1/4+y
1/2-z,3/4+x,1/4+y
1/2-z,1/4+x,3/4+y
-x,1/2-z,1/2-y
1/2-x,-z,1/2-y
1/2-x,1/2-z,-y
-x,1/4+z,1/4+y
1/2-x,3/4+z,1/4+y
1/2-x,1/4+z,3/4+y
3/4+x,1/4+z,1/2-y
1/4+x,3/4+z,1/2-y
1/4+x,1/4+z,-y
3/4+x,1/2-z,1/4+y
1/4+x,-z,1/4+y
1/4+x,1/2-z,3/4+y
-y,1/2-x,1/2-z
1/2-y,-x,1/2-z
1/2-y,1/2-x,-z
3/4+y,1/2-x,1/4+z
1/4+y,-x,1/4+z
1/4+y,1/2-x,3/4+z
-y,1/4+x,1/4+z
1/2-y,3/4+x,1/4+z
1/2-y,1/4+x,3/4+z
3/4+y,1/4+x,1/2-z
1/4+y,3/4+x,1/2-z
1/4+y,1/4+x,-z
-z,1/2-y,1/2-x
1/2-z,-y,1/2-x
1/2-z,1/2-y,-x
3/4+z,1/4+y,1/2-x
1/4+z,3/4+y,1/2-x
1/4+z,1/4+y,-x
3/4+z,1/2-y,1/4+x
1/4+z,-y,1/4+x
1/4+z,1/2-y,3/4+x
-z,1/4+y,1/4+x
1/2-z,3/4+y,1/4+x
1/2-z,1/4+y,3/4+x
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_symmetry_multiplicity
_atom_site_Wyckoff_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
_atom_site_attached_hydrogens
_atom_site_calc_flag
Co1 Co2+ 8 a 0.125 0.125 0.125 1. 0 d
Cr1 Cr3+ 16 d 0.5 0.5 0.5 1. 0 d
S1 S2- 32 e 0.2601 0.2601 0.2601 1. 0 d
loop_
_atom_type_symbol
_atom_type_oxidation_number
Co2+ 2.000
Cr3+ 3.000
S2- -2.000
|
1008967.cif | #------------------------------------------------------------------------------
#$Date: 2016-02-14 16:26:36 +0200 (Sun, 14 Feb 2016) $
#$Revision: 176435 $
#$URL: svn://www.crystallography.net/cod/cif/1/00/89/1008967.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_1008967
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 'Er0.667 Cu2 S2'
_chemical_formula_sum 'Cu2 Er0.667 S2'
_chemical_name_systematic 'Erbium copper(I) sulfide (.67/2/2)'
_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 'Cu2 Er.667 S2'
_cod_database_code 1008967
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
Cu1 Cu1+ 2 d 0.3333 0.6667 0.745 1. 0 d
S1 S2- 2 d 0.3333 0.6667 0.365 1. 0 d
loop_
_atom_type_symbol
_atom_type_oxidation_number
Er3+ 3.000
Cu1+ 1.000
S2- -2.000
|
1008968.cif | #------------------------------------------------------------------------------
#$Date: 2015-01-27 21:58:39 +0200 (Tue, 27 Jan 2015) $
#$Revision: 130149 $
#$URL: svn://www.crystallography.net/cod/cif/1/00/89/1008968.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_1008968
loop_
_publ_author_name
'Ballestracci, R'
'Bertaut, E F'
_publ_section_title
;
Etude crystallographique de sulfures de terres rares et de sodium
;
_journal_coden_ASTM BUFCAE
_journal_name_full
;
Bulletin de la Societe Francaise de Mineralogie et de Cristallographie
(72,1949-100,1977)
;
_journal_page_first 512
_journal_page_last 517
_journal_volume 87
_journal_year 1964
_chemical_formula_structural 'Na La S2'
_chemical_formula_sum 'La Na S2'
_chemical_name_systematic 'Sodium lanthanum sulfide'
_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 2
_cell_length_a 5.881
_cell_length_b 5.881
_cell_length_c 5.881
_cell_volume 203.4
_cod_database_code 1008968
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
Na1 Na1+ 4 a 0. 0. 0. 0.5 0 d
La1 La3+ 4 a 0. 0. 0. 0.5 0 d
S1 S2- 4 b 0.5 0.5 0.5 1. 0 d
loop_
_atom_type_symbol
_atom_type_oxidation_number
Na1+ 1.000
La3+ 3.000
S2- -2.000
|
1008969.cif | #------------------------------------------------------------------------------
#$Date: 2015-01-27 21:58:39 +0200 (Tue, 27 Jan 2015) $
#$Revision: 130149 $
#$URL: svn://www.crystallography.net/cod/cif/1/00/89/1008969.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_1008969
loop_
_publ_author_name
'Ballestracci, R'
'Bertaut, E F'
_publ_section_title
;
Etude crystallographique de sulfures de terres rares et de sodium
;
_journal_coden_ASTM BUFCAE
_journal_name_full
;
Bulletin de la Societe Francaise de Mineralogie et de Cristallographie
(72,1949-100,1977)
;
_journal_page_first 512
_journal_page_last 517
_journal_volume 87
_journal_year 1964
_chemical_formula_structural 'Na Ce S2'
_chemical_formula_sum 'Ce Na S2'
_chemical_name_systematic 'Sodium cerium sulfide'
_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 2
_cell_length_a 5.832
_cell_length_b 5.832
_cell_length_c 5.832
_cell_volume 198.4
_cod_database_code 1008969
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
Na1 Na1+ 4 a 0. 0. 0. 0.5 0 d
Ce1 Ce3+ 4 a 0. 0. 0. 0.5 0 d
S1 S2- 4 b 0.5 0.5 0.5 1. 0 d
loop_
_atom_type_symbol
_atom_type_oxidation_number
Na1+ 1.000
Ce3+ 3.000
S2- -2.000
|
1008970.cif | #------------------------------------------------------------------------------
#$Date: 2015-01-27 21:58:39 +0200 (Tue, 27 Jan 2015) $
#$Revision: 130149 $
#$URL: svn://www.crystallography.net/cod/cif/1/00/89/1008970.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_1008970
loop_
_publ_author_name
'Ballestracci, R'
'Bertaut, E F'
_publ_section_title
;
Etude crystallographique de sulfures de terres rares et de sodium
;
_journal_coden_ASTM BUFCAE
_journal_name_full
;
Bulletin de la Societe Francaise de Mineralogie et de Cristallographie
(72,1949-100,1977)
;
_journal_page_first 512
_journal_page_last 517
_journal_volume 87
_journal_year 1964
_chemical_formula_structural 'Na Pr S2'
_chemical_formula_sum 'Na Pr S2'
_chemical_name_systematic 'Sodium praseodymium sulfide'
_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 2
_cell_length_a 5.777
_cell_length_b 5.777
_cell_length_c 5.777
_cell_volume 192.8
_cod_database_code 1008970
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
Na1 Na1+ 4 a 0. 0. 0. 0.5 0 d
Pr1 Pr3+ 4 a 0. 0. 0. 0.5 0 d
S1 S2- 4 b 0.5 0.5 0.5 1. 0 d
loop_
_atom_type_symbol
_atom_type_oxidation_number
Na1+ 1.000
Pr3+ 3.000
S2- -2.000
|
1008971.cif | #------------------------------------------------------------------------------
#$Date: 2015-01-27 21:58:39 +0200 (Tue, 27 Jan 2015) $
#$Revision: 130149 $
#$URL: svn://www.crystallography.net/cod/cif/1/00/89/1008971.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_1008971
loop_
_publ_author_name
'Ballestracci, R'
'Bertaut, E F'
_publ_section_title
;
Etude crystallographique de sulfures de terres rares et de sodium
;
_journal_coden_ASTM BUFCAE
_journal_name_full
;
Bulletin de la Societe Francaise de Mineralogie et de Cristallographie
(72,1949-100,1977)
;
_journal_page_first 512
_journal_page_last 517
_journal_volume 87
_journal_year 1964
_chemical_formula_structural 'Na Nd S2'
_chemical_formula_sum 'Na Nd S2'
_chemical_name_systematic 'Sodium neodymium sulfide'
_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 2
_cell_length_a 5.803
_cell_length_b 5.803
_cell_length_c 5.803
_cell_volume 195.4
_cod_database_code 1008971
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
Na1 Na1+ 4 a 0. 0. 0. 0.5 0 d
Nd1 Nd3+ 4 a 0. 0. 0. 0.5 0 d
S1 S2- 4 b 0.5 0.5 0.5 1. 0 d
loop_
_atom_type_symbol
_atom_type_oxidation_number
Na1+ 1.000
Nd3+ 3.000
S2- -2.000
|
1008972.cif | #------------------------------------------------------------------------------
#$Date: 2018-07-07 04:59:37 +0300 (Sat, 07 Jul 2018) $
#$Revision: 208902 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/00/89/1008972.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_1008972
loop_
_publ_author_name
'Romero, S'
'Mosset, A'
'Trombe, J C'
_publ_section_title
;
Two new families of lanthanide mixed-ligand complexes, oxalate-
carbonate and oxalate-formate: synthesis and and structure of (Ce (H2
O))2 (C2 O4)2 (C O3) * 2.5 H2 O
;
_journal_coden_ASTM JSSCBI
_journal_name_full 'Journal of Solid State Chemistry'
_journal_page_first 256
_journal_page_last 266
_journal_paper_doi 10.1006/jssc.1996.0382
_journal_volume 127
_journal_year 1996
_chemical_formula_structural '(Ce (H2 O))2 (C2 O4)2 (C O3) (H2 O)2.5'
_chemical_formula_sum 'C5 H9 Ce2 O15.5'
_chemical_name_systematic
;
Bis(aquacerium) dioxalate carbonate 2.5-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 105.59(2)
_cell_angle_beta 90.47(3)
_cell_angle_gamma 105.13(2)
_cell_formula_units_Z 2
_cell_length_a 6.329(2)
_cell_length_b 8.743(2)
_cell_length_c 13.004(4)
_cell_volume 666.7
_refine_ls_R_factor_all 0.0186
_cod_depositor_comments
;
Correcting the summary chemical formula by changing it from 'Ce2 H9 O15.5'
to 'C5 H9 Ce2 O15.5'.
Antanas Vaitkus,
2018-07-07
Removing the dummy hydrogen atom 'H1' since the number of hydrogen atoms
without explicit coordinates is already specified using the
_attached_hydrogen_atoms data item.
Antanas Vaitkus,
2018-07-07
;
_cod_original_formula_sum 'H9 Ce2 O15.5'
_cod_database_code 1008972
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
Ce1 Ce3+ 2 i 0.06026(3) 0.03013(2) 0.25725(2) 1. 0 d
Ce2 Ce3+ 2 i 0.30963(3) 0.66699(2) 0.07528(2) 1. 0 d
O1 O2- 2 i 0.2649(5) 0.3183(4) 0.2837(2) 1. 0 d
O2 O2- 2 i 0.3358(5) 0.5412(4) 0.2240(3) 1. 0 d
O3 O2- 2 i -0.0551(5) 0.1616(4) 0.1261(2) 1. 0 d
O4 O2- 2 i 0.0073(5) 0.3865(3) 0.0675(2) 1. 0 d
O5 O2- 2 i 0.4806(5) 0.2015(3) 0.0555(2) 1. 0 d
O6 O2- 2 i 0.3290(5) -0.0283(3) 0.1030(2) 1. 0 d
O7 O2- 2 i 0.1857(6) 0.1479(5) 0.4542(2) 1. 0 d
O8 O2- 2 i 0.1418(7) 0.1282(5) 0.6209(3) 1. 0 d
O9 O2- 2 i 0.6619(4) 0.5693(3) 0.0761(2) 1. 0 d
O10 O2- 2 i 0.9870(4) 0.7310(3) 0.1601(2) 1. 0 d
O11 O2- 2 i 0.7031(5) 0.8307(3) 0.1602(2) 1. 0 d
O12 O2- 2 i 0.3607(5) 0.8971(4) 0.2936(3) 1. 2 d
O13 O2- 2 i -0.2322(6) 0.1710(5) 0.3379(3) 1. 2 d
O14 O2- 2 i 0.7775(8) 0.4766(6) 0.3072(5) 1. 2 d
O15 O2- 2 i -0.183(1) 0.2885(9) 0.5637(6) 0.5 2 d
O16 O2- 2 i -0.357(1) 0.258(1) 0.5433(6) 0.5 2 d
O17 O2- 2 i -0.464(1) 0.457(1) 0.5121(6) 0.5 2 d
C1 C3+ 2 i 0.2326(6) 0.3961(5) 0.2191(3) 1. 0 d
C2 C3+ 2 i 0.0433(6) 0.3057(5) 0.1295(3) 1. 0 d
C3 C3+ 2 i 0.4460(6) 0.0512(5) 0.0455(3) 1. 0 d
C4 C3+ 2 i 0.0937(8) 0.0805(7) 0.5216(3) 1. 0 d
C5 C4+ 2 i 0.7854(6) 0.7080(4) 0.1310(3) 1. 0 d
loop_
_atom_type_symbol
_atom_type_oxidation_number
Ce3+ 3.000
O2- -2.000
C3+ 3.000
C4+ 4.000
H1+ 1.000
|
1008973.cif | #------------------------------------------------------------------------------
#$Date: 2022-09-25 22:10:12 +0300 (Sun, 25 Sep 2022) $
#$Revision: 278158 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/00/89/1008973.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_1008973
loop_
_publ_author_name
'Romero, S'
'Mosset, A'
'Trombe, J C'
_publ_section_title
;
Two new families of lanthanide mixed-ligand complexes, oxalate-
carbonate and oxalate-formate: synthesis and and structure of (Ce (H2
O))2 (C2 O4)2 (C O3) * 2.5 H2 O
;
_journal_coden_ASTM JSSCBI
_journal_name_full 'Journal of Solid State Chemistry'
_journal_page_first 256
_journal_page_last 266
_journal_paper_doi 10.1006/jssc.1996.0382
_journal_volume 127
_journal_year 1996
_chemical_formula_structural 'Ce (C2 O4) (H C O2)'
_chemical_formula_sum 'C3 H Ce O6'
_chemical_name_systematic 'Cerium oxalate formate'
_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 7.322(1)
_cell_length_b 10.825(2)
_cell_length_c 6.738(1)
_cell_volume 534.1
_refine_ls_R_factor_all 0.0189
_cod_original_formula_sum 'H Ce O6'
_cod_database_code 1008973
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
Ce1 Ce3+ 4 c 0.21001(4) 0.25 0.12921(5) 1. 0 d
O1 O2- 4 c 0.0454(6) 0.25 0.4652(7) 1. 0 d
O2 O2- 4 c 0.0527(7) 0.25 0.7925(6) 1. 0 d
O3 O2- 8 d 0.4207(4) 0.3781(3) 0.3551(5) 1. 0 d
O4 O2- 8 d 0.2699(4) 0.5397(3) 0.4766(5) 1. 0 d
C1 C2+ 4 c 0.1237(8) 0.25 0.628(1) 1. 0 d
C2 C3+ 8 d 0.4092(5) 0.4779(4) 0.4536(6) 1. 0 d
H1 H1+ 4 c -1. -1. -1. 1. 0 dum
loop_
_atom_type_symbol
_atom_type_oxidation_number
Ce3+ 3.000
O2- -2.000
C2+ 2.000
C3+ 3.000
H1+ 1.000
|
1008974.cif | #------------------------------------------------------------------------------
#$Date: 2015-01-27 21:58:39 +0200 (Tue, 27 Jan 2015) $
#$Revision: 130149 $
#$URL: svn://www.crystallography.net/cod/cif/1/00/89/1008974.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_1008974
loop_
_publ_author_name
'Charvillat, J P'
'Benedict, U'
'Damien, D'
'Muller, W'
_publ_section_title
;
Preparation et pameteres de maille de quelques pnictures d'americium et
de curium
;
_journal_coden_ASTM RRALAZ
_journal_name_full 'Radiochemical and Radioanalytical Letters'
_journal_page_first 371
_journal_page_last 381
_journal_volume 20
_journal_year 1975
_chemical_formula_structural 'Am P'
_chemical_formula_sum 'Am P'
_chemical_name_systematic 'Americium phosphide'
_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 5.7114(3)
_cell_length_b 5.7114
_cell_length_c 5.7114
_cell_volume 186.3
_cod_database_code 1008974
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
Am1 Am3+ 4 a 0. 0. 0. 1. 0 d
P1 P3- 4 b 0.5 0.5 0.5 1. 0 d
loop_
_atom_type_symbol
_atom_type_oxidation_number
Am3+ 3.000
P3- -3.000
|
1008975.cif | #------------------------------------------------------------------------------
#$Date: 2015-01-27 21:58:39 +0200 (Tue, 27 Jan 2015) $
#$Revision: 130149 $
#$URL: svn://www.crystallography.net/cod/cif/1/00/89/1008975.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_1008975
loop_
_publ_author_name
'Charvillat, J P'
'Benedict, U'
'Damien, D'
'Muller, W'
_publ_section_title
;
Preparation et pameteres de maille de quelques pnictures d'americium et
de curium
;
_journal_coden_ASTM RRALAZ
_journal_name_full 'Radiochemical and Radioanalytical Letters'
_journal_page_first 371
_journal_page_last 381
_journal_volume 20
_journal_year 1975
_chemical_formula_structural 'Am Sb'
_chemical_formula_sum 'Am Sb'
_chemical_name_systematic 'Americium antimonide'
_space_group_IT_number 225
_symmetry_cell_setting cubic
_symmetry_Int_Tables_number 225
_symmetry_space_group_name_Hall '-F 4 2 3'
_symmetry_space_group_name_H-M 'F m -3 m'
_cell_angle_alpha 90
_cell_angle_beta 90
_cell_angle_gamma 90
_cell_formula_units_Z 4
_cell_length_a 6.240(2)
_cell_length_b 6.24
_cell_length_c 6.24
_cell_volume 243.0
_cod_database_code 1008975
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
Am1 Am3+ 4 a 0. 0. 0. 1. 0 d
Sb1 Sb3- 4 b 0.5 0.5 0.5 1. 0 d
loop_
_atom_type_symbol
_atom_type_oxidation_number
Am3+ 3.000
Sb3- -3.000
|
1008976.cif | #------------------------------------------------------------------------------
#$Date: 2015-01-27 21:58:39 +0200 (Tue, 27 Jan 2015) $
#$Revision: 130149 $
#$URL: svn://www.crystallography.net/cod/cif/1/00/89/1008976.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_1008976
loop_
_publ_author_name
'Charvillat, J P'
'Benedict, U'
'Damien, D'
'Muller, W'
_publ_section_title
;
Curium-248 monopnictides and monochalcogenides
;
_journal_coden_ASTM RRALAZ
_journal_name_full 'Radiochemical and Radioanalytical Letters'
_journal_page_first 371
_journal_page_last 381
_journal_volume 20
_journal_year 1975
_chemical_formula_structural 'Cm As'
_chemical_formula_sum 'As Cm'
_chemical_name_systematic 'Curium arsenide'
_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 5.901(6)
_cell_length_b 5.901
_cell_length_c 5.901
_cell_volume 205.5
_cod_database_code 1008976
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
Cm1 Cm3+ 4 b 0.5 0.5 0.5 1. 0 d
As1 As3- 4 a 0. 0. 0. 1. 0 d
loop_
_atom_type_symbol
_atom_type_oxidation_number
Cm3+ 3.000
As3- -3.000
|
1008977.cif | #------------------------------------------------------------------------------
#$Date: 2015-01-27 21:58:39 +0200 (Tue, 27 Jan 2015) $
#$Revision: 130149 $
#$URL: svn://www.crystallography.net/cod/cif/1/00/89/1008977.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_1008977
loop_
_publ_author_name
'Roy-Montreuil, J'
'Chaudouet, P'
'Rouault, A'
'Boursier, D'
'Senateur, J P'
'Fruchart, R'
_publ_section_title
;
Analyse de l'ordre dans les arseniures M M' As
;
_journal_coden_ASTM ANCPAC
_journal_name_full 'Annales de Chimie (Paris) (Vol=Year)'
_journal_page_first 579
_journal_page_last 586
_journal_volume 9
_journal_year 1984
_chemical_formula_structural 'Co Rh As'
_chemical_formula_sum 'As Co Rh'
_chemical_name_systematic 'Cobalt rhodium arsenide (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 5.918(1)
_cell_length_b 3.746(1)
_cell_length_c 7.029(1)
_cell_volume 155.8
_cod_database_code 1008977
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
Co1 Co0 4 c 0.86 0.25 0.06 1. 0 d
Rh1 Rh0 4 c 0.97 0.25 0.677 1. 0 d
As1 As0 4 c 0.247 0.25 0.121 1. 0 d
loop_
_atom_type_symbol
_atom_type_oxidation_number
Co0 0.000
Rh0 0.000
As0 0.000
|
1008978.cif | #------------------------------------------------------------------------------
#$Date: 2015-01-27 21:58:39 +0200 (Tue, 27 Jan 2015) $
#$Revision: 130149 $
#$URL: svn://www.crystallography.net/cod/cif/1/00/89/1008978.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_1008978
loop_
_publ_author_name
'Nylund, M A'
'Roger, A'
'Senateur, J P'
'Fruchart, R'
_publ_section_title
;
Evolution structurale des phosphures, arseniures et arseniophophures M2
P, M2 As et M2 (P1-x Asx)
;
_journal_coden_ASTM JSSCBI
_journal_name_full 'Journal of Solid State Chemistry'
_journal_page_first 115
_journal_page_last 122
_journal_paper_doi 10.1016/0022-4596(72)90139-9
_journal_volume 4
_journal_year 1972
_chemical_formula_structural 'Cr Ni As'
_chemical_formula_sum 'As Cr Ni'
_chemical_name_systematic 'Chromium nickel arsenide (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 6.102(2)
_cell_length_b 6.102
_cell_length_c 3.654(1)
_cell_volume 117.8
_cod_database_code 1008978
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
Ni1 Ni0 3 f 0.2515 0. 0. 1. 0 d
Cr1 Cr0 3 g 0.5729 0. 0.5 1. 0 d
As1 As0 1 b 0. 0. 0.5 1. 0 d
As2 As0 2 c 0.3333 0.6667 0. 1. 0 d
loop_
_atom_type_symbol
_atom_type_oxidation_number
Ni0 0.000
Cr0 0.000
As0 0.000
|
1008979.cif | #------------------------------------------------------------------------------
#$Date: 2015-01-27 21:58:39 +0200 (Tue, 27 Jan 2015) $
#$Revision: 130149 $
#$URL: svn://www.crystallography.net/cod/cif/1/00/89/1008979.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_1008979
loop_
_publ_author_name
'Deyris, B'
'Roy-Montreuil, J'
'Michel, A'
'Fruchart, R'
'Senateur, J P'
'Boursier, D'
_publ_section_title
;
Influence de l'electronegativite sur l'apparition de l'ordre dans les
phases MM'As (M=Ru, Rh, Pd; M' = element des transition 3d)
;
_journal_coden_ASTM ANCPAC
_journal_name_full 'Annales de Chimie (Paris) (Vol=Year)'
_journal_page_first 411
_journal_page_last 417
_journal_volume 4
_journal_year 1979
_chemical_formula_structural 'Cr Pd As'
_chemical_formula_sum 'As Cr Pd'
_chemical_name_systematic 'Chromium palladium arsenide (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 6.510(1)
_cell_length_b 6.51
_cell_length_c 3.685(1)
_cell_volume 135.2
_refine_ls_R_factor_all 0.092
_cod_database_code 1008979
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
Cr1 Cr0 3 f 0.26 0. 0. 0.28 0 d
Pd1 Pd0 3 f 0.26 0. 0. 0.72 0 d
Cr2 Cr0 3 g 0.595 0. 0.5 0.72 0 d
Pd2 Pd0 3 g 0.595 0. 0.5 0.28 0 d
As1 As0 1 b 0. 0. 0.5 1. 0 d
As2 As0 2 c 0.3333 0.6667 0. 1. 0 d
loop_
_atom_type_symbol
_atom_type_oxidation_number
Cr0 0.000
Pd0 0.000
As0 0.000
|
1008980.cif | #------------------------------------------------------------------------------
#$Date: 2015-01-27 21:58:39 +0200 (Tue, 27 Jan 2015) $
#$Revision: 130149 $
#$URL: svn://www.crystallography.net/cod/cif/1/00/89/1008980.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_1008980
loop_
_publ_author_name
'Deyris, B'
'Roy-Montreuil, J'
'Michel, A'
'Fruchart, R'
'Senateur, J P'
'Boursier, D'
_publ_section_title
;
Influence de l'electronegativite sur l'apparition de l'ordre dans les
phases MM'As (M=Ru, Rh, Pd; M' = element des transition 3d)
;
_journal_coden_ASTM ANCPAC
_journal_name_full 'Annales de Chimie (Paris) (Vol=Year)'
_journal_page_first 411
_journal_page_last 417
_journal_volume 4
_journal_year 1979
_chemical_formula_structural 'Cr Rh As'
_chemical_formula_sum 'As Cr Rh'
_chemical_name_systematic 'Chromium rhodium arsenide (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 6.384(1)
_cell_length_b 6.384
_cell_length_c 3.718(1)
_cell_volume 131.2
_refine_ls_R_factor_all 0.062
_cod_database_code 1008980
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
Rh1 Rh0 3 f 0.261 0. 0. 1. 0 d
Cr2 Cr0 3 g 0.588 0. 0.5 1. 0 d
As1 As0 1 b 0. 0. 0.5 1. 0 d
As2 As0 2 c 0.3333 0.6667 0. 1. 0 d
loop_
_atom_type_symbol
_atom_type_oxidation_number
Rh0 0.000
Cr0 0.000
As0 0.000
|
1008981.cif | #------------------------------------------------------------------------------
#$Date: 2016-02-14 16:26:36 +0200 (Sun, 14 Feb 2016) $
#$Revision: 176435 $
#$URL: svn://www.crystallography.net/cod/cif/1/00/89/1008981.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_1008981
loop_
_publ_author_name
'Kallel, A'
'Boller, H'
'Bertaut, E F'
_publ_section_title
;
Helimagnetism in Mn P-type compounds: Mn P, Fe P, Cr As and Cr A1-x Sbx
;
_journal_coden_ASTM JPCSAW
_journal_name_full 'Journal of Physics and Chemistry of Solids'
_journal_page_first 1139
_journal_page_last 1152
_journal_paper_doi 10.1016/S0022-3697(74)80132-0
_journal_volume 35
_journal_year 1974
_chemical_formula_structural 'Cr (As0.5 Sb0.5)'
_chemical_formula_sum 'As0.5 Cr Sb0.5'
_chemical_name_systematic
;
Chromium arsenide antimonide (1/0.5/0.5) - LT
;
_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 5.789
_cell_length_b 3.76
_cell_length_c 6.474
_cell_volume 140.9
_refine_ls_R_factor_all 0.05
_cod_original_formula_sum 'As.5 Cr Sb.5'
_cod_database_code 1008981
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
Cr1 Cr3+ 4 c 0.001(8) 0.25 0.225(8) 1. 0 d
As1 As3- 4 c 0.218(2) 0.25 0.598(4) 0.5 0 d
Sb1 Sb3- 4 c 0.218(2) 0.25 0.598(4) 0.5 0 d
loop_
_atom_type_symbol
_atom_type_oxidation_number
Cr3+ 3.000
As3- -3.000
Sb3- -3.000
|
1008982.cif | #------------------------------------------------------------------------------
#$Date: 2016-02-14 16:26:36 +0200 (Sun, 14 Feb 2016) $
#$Revision: 176435 $
#$URL: svn://www.crystallography.net/cod/cif/1/00/89/1008982.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_1008982
loop_
_publ_author_name
'Kallel, A'
'Boller, H'
'Bertaut, E F'
_publ_section_title
;
Helimagnetism in Mn P-type compounds: Mn P, Fe P, Cr As and Cr A1-x Sbx
;
_journal_coden_ASTM JPCSAW
_journal_name_full 'Journal of Physics and Chemistry of Solids'
_journal_page_first 1139
_journal_page_last 1152
_journal_paper_doi 10.1016/S0022-3697(74)80132-0
_journal_volume 35
_journal_year 1974
_chemical_formula_structural 'Cr (As0.67 Sb0.33)'
_chemical_formula_sum 'As0.67 Cr Sb0.33'
_chemical_name_systematic 'Chromium arsenide antimonide (1/0.67/0.33)'
_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 5.745
_cell_length_b 3.699
_cell_length_c 6.406
_cell_volume 136.1
_refine_ls_R_factor_all 0.03
_cod_original_formula_sum 'As.67 Cr Sb.33'
_cod_database_code 1008982
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
Cr1 Cr3+ 4 c 0.004(4) 0.25 0.214(8) 1. 0 d
As1 As3- 4 c 0.219(2) 0.25 0.589(8) 0.67 0 d
Sb1 Sb3- 4 c 0.219(2) 0.25 0.589(8) 0.33 0 d
loop_
_atom_type_symbol
_atom_type_oxidation_number
Cr3+ 3.000
As3- -3.000
Sb3- -3.000
|
1008983.cif | #------------------------------------------------------------------------------
#$Date: 2016-02-14 16:26:36 +0200 (Sun, 14 Feb 2016) $
#$Revision: 176435 $
#$URL: svn://www.crystallography.net/cod/cif/1/00/89/1008983.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_1008983
loop_
_publ_author_name
'Kallel, A'
'Boller, H'
'Bertaut, E F'
_publ_section_title
;
Helimagnetism in Mn P-type compounds: Mn P, Fe P, Cr As and Cr A1-x Sbx
;
_journal_coden_ASTM JPCSAW
_journal_name_full 'Journal of Physics and Chemistry of Solids'
_journal_page_first 1139
_journal_page_last 1152
_journal_paper_doi 10.1016/S0022-3697(74)80132-0
_journal_volume 35
_journal_year 1974
_chemical_formula_structural 'Cr (As0.72 Sb0.28)'
_chemical_formula_sum 'As0.72 Cr Sb0.28'
_chemical_name_systematic 'Chromium arsenide antimonide (1/0.72/0.28)'
_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 5.735
_cell_length_b 3.659
_cell_length_c 6.355
_cell_volume 133.4
_refine_ls_R_factor_all 0.03
_cod_original_formula_sum 'As.72 Cr Sb.28'
_cod_database_code 1008983
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
Cr1 Cr3+ 4 c 0.014(7) 0.25 0.208(4) 1. 0 d
As1 As3- 4 c 0.219(1) 0.25 0.591(5) 0.72 0 d
Sb1 Sb3- 4 c 0.219(1) 0.25 0.591(5) 0.28 0 d
loop_
_atom_type_symbol
_atom_type_oxidation_number
Cr3+ 3.000
As3- -3.000
Sb3- -3.000
|
1008984.cif | #------------------------------------------------------------------------------
#$Date: 2015-01-27 21:58:39 +0200 (Tue, 27 Jan 2015) $
#$Revision: 130149 $
#$URL: svn://www.crystallography.net/cod/cif/1/00/89/1008984.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_1008984
loop_
_publ_author_name
'Levy, F'
_publ_section_title
;
Effets magnetostrictifs spontanes de quelques composes de terres rares.
II Les combinaisons Ln X
;
_journal_coden_ASTM PKOMA3
_journal_name_full 'Physik der Kondensierten Materie'
_journal_page_first 85
_journal_page_last 106
_journal_volume 10
_journal_year 1969
_chemical_formula_structural 'Ho As'
_chemical_formula_sum 'As Ho'
_chemical_name_systematic 'Holmium arsenide (1/1)'
_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 5.769
_cell_length_b 5.769
_cell_length_c 5.769
_cell_volume 192.0
_exptl_crystal_density_meas 5.4
_cod_database_code 1008984
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
Ho1 Ho3+ 4 b 0.5 0.5 0.5 1. 0 d
As1 As3- 4 a 0. 0. 0. 1. 0 d
loop_
_atom_type_symbol
_atom_type_oxidation_number
Ho3+ 3.000
As3- -3.000
|
1008985.cif | #------------------------------------------------------------------------------
#$Date: 2023-11-10 21:21:08 +0200 (Fri, 10 Nov 2023) $
#$Revision: 287519 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/00/89/1008985.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_1008985
loop_
_publ_author_name
'Lambert-Andron, B'
'Chaudouet, P'
'Madar, R'
'Fruchart, R'
_publ_section_title
;
Determination de la structure cristallographique de la phase de type G
Ni16 Mn6 As7
;
_journal_coden_ASTM PSSABA
_journal_name_full
;
Physica Status Solidi, Sectio A: Applied Research
;
_journal_page_first K133
_journal_page_last K136
_journal_paper_doi 10.1002/pssa.2210820237
_journal_volume 82
_journal_year 1984
_chemical_formula_structural 'Mn6 Ni16 As7'
_chemical_formula_sum 'As7 Mn6 Ni16'
_chemical_name_systematic 'Manganese nickel arsenide (6/16/7)'
_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 11.4000(5)
_cell_length_b 11.4
_cell_length_c 11.4
_cell_volume 1481.5
_refine_ls_R_factor_all 0.027
_cod_database_code 1008985
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
y,z,x
z,x,y
x,z,y
y,x,z
z,y,x
x,-y,-z
y,-z,-x
z,-x,-y
x,-z,-y
y,-x,-z
z,-y,-x
-x,y,-z
-y,z,-x
-z,x,-y
-x,z,-y
-y,x,-z
-z,y,-x
-x,-y,z
-y,-z,x
-z,-x,y
-x,-z,y
-y,-x,z
-z,-y,x
-x,-y,-z
-y,-z,-x
-z,-x,-y
-x,-z,-y
-y,-x,-z
-z,-y,-x
-x,y,z
-y,z,x
-z,x,y
-x,z,y
-y,x,z
-z,y,x
x,-y,z
y,-z,x
z,-x,y
x,-z,y
y,-x,z
z,-y,x
x,y,-z
y,z,-x
z,x,-y
x,z,-y
y,x,-z
z,y,-x
x,1/2+y,1/2+z
1/2+x,y,1/2+z
1/2+x,1/2+y,z
y,1/2+z,1/2+x
1/2+y,z,1/2+x
1/2+y,1/2+z,x
z,1/2+x,1/2+y
1/2+z,x,1/2+y
1/2+z,1/2+x,y
x,1/2+z,1/2+y
1/2+x,z,1/2+y
1/2+x,1/2+z,y
y,1/2+x,1/2+z
1/2+y,x,1/2+z
1/2+y,1/2+x,z
z,1/2+y,1/2+x
1/2+z,y,1/2+x
1/2+z,1/2+y,x
x,1/2-y,1/2-z
1/2+x,-y,1/2-z
1/2+x,1/2-y,-z
y,1/2-z,1/2-x
1/2+y,-z,1/2-x
1/2+y,1/2-z,-x
z,1/2-x,1/2-y
1/2+z,-x,1/2-y
1/2+z,1/2-x,-y
x,1/2-z,1/2-y
1/2+x,-z,1/2-y
1/2+x,1/2-z,-y
y,1/2-x,1/2-z
1/2+y,-x,1/2-z
1/2+y,1/2-x,-z
z,1/2-y,1/2-x
1/2+z,-y,1/2-x
1/2+z,1/2-y,-x
-x,1/2+y,1/2-z
1/2-x,y,1/2-z
1/2-x,1/2+y,-z
-y,1/2+z,1/2-x
1/2-y,z,1/2-x
1/2-y,1/2+z,-x
-z,1/2+x,1/2-y
1/2-z,x,1/2-y
1/2-z,1/2+x,-y
-x,1/2+z,1/2-y
1/2-x,z,1/2-y
1/2-x,1/2+z,-y
-y,1/2+x,1/2-z
1/2-y,x,1/2-z
1/2-y,1/2+x,-z
-z,1/2+y,1/2-x
1/2-z,y,1/2-x
1/2-z,1/2+y,-x
-x,1/2-y,1/2+z
1/2-x,-y,1/2+z
1/2-x,1/2-y,z
-y,1/2-z,1/2+x
1/2-y,-z,1/2+x
1/2-y,1/2-z,x
-z,1/2-x,1/2+y
1/2-z,-x,1/2+y
1/2-z,1/2-x,y
-x,1/2-z,1/2+y
1/2-x,-z,1/2+y
1/2-x,1/2-z,y
-y,1/2-x,1/2+z
1/2-y,-x,1/2+z
1/2-y,1/2-x,z
-z,1/2-y,1/2+x
1/2-z,-y,1/2+x
1/2-z,1/2-y,x
-x,1/2-y,1/2-z
1/2-x,-y,1/2-z
1/2-x,1/2-y,-z
-y,1/2-z,1/2-x
1/2-y,-z,1/2-x
1/2-y,1/2-z,-x
-z,1/2-x,1/2-y
1/2-z,-x,1/2-y
1/2-z,1/2-x,-y
-x,1/2-z,1/2-y
1/2-x,-z,1/2-y
1/2-x,1/2-z,-y
-y,1/2-x,1/2-z
1/2-y,-x,1/2-z
1/2-y,1/2-x,-z
-z,1/2-y,1/2-x
1/2-z,-y,1/2-x
1/2-z,1/2-y,-x
-x,1/2+y,1/2+z
1/2-x,y,1/2+z
1/2-x,1/2+y,z
-y,1/2+z,1/2+x
1/2-y,z,1/2+x
1/2-y,1/2+z,x
-z,1/2+x,1/2+y
1/2-z,x,1/2+y
1/2-z,1/2+x,y
-x,1/2+z,1/2+y
1/2-x,z,1/2+y
1/2-x,1/2+z,y
-y,1/2+x,1/2+z
1/2-y,x,1/2+z
1/2-y,1/2+x,z
-z,1/2+y,1/2+x
1/2-z,y,1/2+x
1/2-z,1/2+y,x
x,1/2-y,1/2+z
1/2+x,-y,1/2+z
1/2+x,1/2-y,z
y,1/2-z,1/2+x
1/2+y,-z,1/2+x
1/2+y,1/2-z,x
z,1/2-x,1/2+y
1/2+z,-x,1/2+y
1/2+z,1/2-x,y
x,1/2-z,1/2+y
1/2+x,-z,1/2+y
1/2+x,1/2-z,y
y,1/2-x,1/2+z
1/2+y,-x,1/2+z
1/2+y,1/2-x,z
z,1/2-y,1/2+x
1/2+z,-y,1/2+x
1/2+z,1/2-y,x
x,1/2+y,1/2-z
1/2+x,y,1/2-z
1/2+x,1/2+y,-z
y,1/2+z,1/2-x
1/2+y,z,1/2-x
1/2+y,1/2+z,-x
z,1/2+x,1/2-y
1/2+z,x,1/2-y
1/2+z,1/2+x,-y
x,1/2+z,1/2-y
1/2+x,z,1/2-y
1/2+x,1/2+z,-y
y,1/2+x,1/2-z
1/2+y,x,1/2-z
1/2+y,1/2+x,-z
z,1/2+y,1/2-x
1/2+z,y,1/2-x
1/2+z,1/2+y,-x
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_symmetry_multiplicity
_atom_site_Wyckoff_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
_atom_site_attached_hydrogens
_atom_site_calc_flag
Mn1 Mn0 24 e 0.1949 0. 0. 1. 0 d
Ni1 Ni0 32 f 0.1649 0.1649 0.1649 1. 0 d
Ni2 Ni0 32 f 0.382 0.382 0.382 1. 0 d
As1 As0 4 b 0.5 0.5 0.5 1. 0 d
As2 As0 24 d 0. 0.25 0.25 1. 0 d
loop_
_atom_type_symbol
_atom_type_oxidation_number
Mn0 0.000
Ni0 0.000
As0 0.000
_cod_duplicate_entry 1008796
|
1008986.cif | #------------------------------------------------------------------------------
#$Date: 2015-01-27 21:58:39 +0200 (Tue, 27 Jan 2015) $
#$Revision: 130149 $
#$URL: svn://www.crystallography.net/cod/cif/1/00/89/1008986.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_1008986
loop_
_publ_author_name
'Roy-Montreuil, J'
'Chaudouet, P'
'Rouault, A'
'Boursier, D'
'Senateur, J P'
'Fruchart, R'
_publ_section_title
;
Analyse de l'ordre dans les arseniures MM'As
;
_journal_coden_ASTM ANCPAC
_journal_name_full 'Annales de Chimie (Paris) (Vol=Year)'
_journal_page_first 579
_journal_page_last 586
_journal_volume 9
_journal_year 1984
_chemical_formula_structural 'Mn Rh As'
_chemical_formula_sum 'As Mn Rh'
_chemical_name_systematic 'Manganese rhodium arsenide (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 6.482(1)
_cell_length_b 6.482
_cell_length_c 3.714(1)
_cell_volume 135.1
_refine_ls_R_factor_all 0.097
_cod_database_code 1008986
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
Mn1 Mn0 3 g 0.58 0. 0.5 1. 0 d
Rh1 Rh0 3 f 0.255 0. 0. 1. 0 d
As1 As0 1 b 0. 0. 0.5 1. 0 d
As2 As0 2 c 0.3333 0.6667 0. 1. 0 d
loop_
_atom_type_symbol
_atom_type_oxidation_number
Mn0 0.000
Rh0 0.000
As0 0.000
|
1008987.cif | #------------------------------------------------------------------------------
#$Date: 2015-01-27 21:58:39 +0200 (Tue, 27 Jan 2015) $
#$Revision: 130149 $
#$URL: svn://www.crystallography.net/cod/cif/1/00/89/1008987.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_1008987
loop_
_publ_author_name
'Roy-Montreuil, J'
'Deyris, B'
'Michel, A'
'Fruchart, R'
'Senateur, J P'
'Boursier, D'
_publ_section_title
;
Influence de l'electronegativite sur l'apparition de l'ordre dans les
phases MM' P et MM' AS
;
_journal_coden_ASTM ANCPAC
_journal_name_full 'Annales de Chimie (Paris) (Vol=Year)'
_journal_page_first 411
_journal_page_last 417
_journal_volume 4
_journal_year 1979
_chemical_formula_structural 'Mn Ru As'
_chemical_formula_sum 'As Mn Ru'
_chemical_name_systematic 'Manganese ruthenium arsenide (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 6.5155(10)
_cell_length_b 6.5155
_cell_length_c 3.614(1)
_cell_volume 132.9
_refine_ls_R_factor_all 0.053
_cod_database_code 1008987
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
Mn1 Mn0 3 g 0.594 0. 0.5 1. 0 d
Ru1 Ru0 3 f 0.257 0. 0. 1. 0 d
As1 As0 1 b 0. 0. 0.5 1. 0 d
As2 As0 2 c 0.3333 0.6667 0. 1. 0 d
loop_
_atom_type_symbol
_atom_type_oxidation_number
Mn0 0.000
Ru0 0.000
As0 0.000
|
1008988.cif | #------------------------------------------------------------------------------
#$Date: 2016-02-18 17:37:37 +0200 (Thu, 18 Feb 2016) $
#$Revision: 176729 $
#$URL: svn://www.crystallography.net/cod/cif/1/00/89/1008988.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_1008988
loop_
_publ_author_name
'Montreuil, R'
'Deyris, B'
'Michel, A'
'Rouault, A'
'l'Heritier, P'
'Nylund, A'
'Senateur, J P'
'Fruchart, D'
_publ_section_title
;
Nouveaux composes ternaires MM'P et MM'As. Interactions metalliques et
structures
;
_journal_coden_ASTM MRBUAC
_journal_name_full 'Materials Research Bulletin'
_journal_page_first 813
_journal_page_last 826
_journal_paper_doi 10.1016/0025-5408(72)90131-6
_journal_volume 7
_journal_year 1972
_chemical_formula_structural 'Mn V As'
_chemical_formula_sum 'As Mn V'
_chemical_name_systematic 'Manganese vanadium arsenide (1/1/1)'
_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 3.722(3)
_cell_length_b 3.722
_cell_length_c 6.483(2)
_cell_volume 89.8
_refine_ls_R_factor_all 0.052
_cod_original_sg_symbol_H-M 'P 4/n m m S'
_cod_database_code 1008988
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
Mn1 Mn0 2 c 0. 0.5 0.351 1. 0 d
V1 V0 2 a 0. 0. 0. 1. 0 d
As1 As0 2 c 0. 0.5 0.727 1. 0 d
loop_
_atom_type_symbol
_atom_type_oxidation_number
Mn0 0.000
V0 0.000
As0 0.000
|
1008989.cif | #------------------------------------------------------------------------------
#$Date: 2016-02-18 17:37:37 +0200 (Thu, 18 Feb 2016) $
#$Revision: 176729 $
#$URL: svn://www.crystallography.net/cod/cif/1/00/89/1008989.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_1008989
loop_
_publ_author_name
'Roy-Montreuil, J'
'Chaudouet, P'
'Rouault, A'
'Boursier, D'
'Senateur, J O'
'Fruchart, R'
_publ_section_title
;
Analyse de l'ordre ddans les arseniures MM'As
;
_journal_coden_ASTM ANCPAC
_journal_name_full 'Annales de Chimie (Paris) (Vol=Year)'
_journal_page_first 579
_journal_page_last 586
_journal_volume 9
_journal_year 1984
_chemical_formula_structural 'Ni Rh As'
_chemical_formula_sum 'As Ni Rh'
_chemical_name_systematic 'Nickel rhodium arsenide (1/1/1)'
_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 3.565(1)
_cell_length_b 3.565
_cell_length_c 6.161(1)
_cell_volume 78.3
_cod_original_sg_symbol_H-M 'P 4/n m m S'
_cod_database_code 1008989
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
Ni1 Ni0 2 a 0. 0. 0. 1. 0 d
Rh1 Rh0 2 c 0. 0.5 0.75 1. 0 d
As1 As0 2 c 0. 0.5 0.357 1. 0 d
loop_
_atom_type_symbol
_atom_type_oxidation_number
Ni0 0.000
Rh0 0.000
As0 0.000
|
1008990.cif | #------------------------------------------------------------------------------
#$Date: 2016-02-18 17:37:37 +0200 (Thu, 18 Feb 2016) $
#$Revision: 176729 $
#$URL: svn://www.crystallography.net/cod/cif/1/00/89/1008990.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_1008990
loop_
_publ_author_name
'Delapalme, A'
'Mulak, J'
'Blaise, A'
'Fournier, J M'
_publ_section_title
;
Np As2: Magnetic form factors and tentative crystal field model
;
_journal_coden_ASTM JMMMDC
_journal_name_full 'Journal of Magnetism and Magnetic Materials'
_journal_page_first 117
_journal_page_last 121
_journal_paper_doi 10.1016/0304-8853(82)90017-8
_journal_volume 30
_journal_year 1982
_chemical_formula_structural 'Np As2'
_chemical_formula_sum 'As2 Np'
_chemical_name_systematic 'Neptunium arsenide (1/2)'
_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 3.930(5)
_cell_length_b 3.93
_cell_length_c 8.137(5)
_cell_volume 125.7
_cod_original_sg_symbol_H-M 'P 4/n m m S'
_cod_database_code 1008990
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
Np1 Np0 2 c 0. 0.5 0.281 1. 0 d
As1 As0 2 a 0. 0. 0. 1. 0 d
As2 As0 2 c 0. 0.5 0.639 1. 0 d
loop_
_atom_type_symbol
_atom_type_oxidation_number
Np0 0.000
As0 0.000
|
1008991.cif | #------------------------------------------------------------------------------
#$Date: 2015-01-27 21:58:39 +0200 (Tue, 27 Jan 2015) $
#$Revision: 130149 $
#$URL: svn://www.crystallography.net/cod/cif/1/00/89/1008991.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_1008991
loop_
_publ_author_name
'Roy-Montreuil, J'
'Chadouet, P'
'Rouault, A'
'Boursier, D'
'Senateur, J P'
'Fruchart, R'
_publ_section_title
;
Analyse de l'ordre dans les arseniures MM'As
;
_journal_coden_ASTM ANCPAC
_journal_name_full 'Annales de Chimie (Paris) (Vol=Year)'
_journal_page_first 589
_journal_page_last 586
_journal_volume 9
_journal_year 1984
_chemical_formula_structural 'Rh Ti As'
_chemical_formula_sum 'As Rh Ti'
_chemical_name_systematic 'Rhodium titanium arsenide (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 6.334(1)
_cell_length_b 3.816(1)
_cell_length_c 7.388(1)
_cell_volume 178.6
_cod_database_code 1008991
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
Rh1 Rh0 4 c 0.855 0.25 0.064 1. 0 d
Ti1 Ti0 4 c 0.972 0.25 0.684 1. 0 d
As1 As0 4 c 0.243 0.25 0.122 1. 0 d
loop_
_atom_type_symbol
_atom_type_oxidation_number
Rh0 0.000
Ti0 0.000
As0 0.000
|
1008992.cif | #------------------------------------------------------------------------------
#$Date: 2015-01-27 21:58:39 +0200 (Tue, 27 Jan 2015) $
#$Revision: 130149 $
#$URL: svn://www.crystallography.net/cod/cif/1/00/89/1008992.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_1008992
loop_
_publ_author_name
'Levy, F'
_publ_section_title
;
Effets magnetostrictifs spontanes de quelques composes de terres rares.
II. Les combinaisons LnX
;
_journal_coden_ASTM PKOMA3
_journal_name_full 'Physik der Kondensierten Materie'
_journal_page_first 85
_journal_page_last 106
_journal_volume 10
_journal_year 1969
_chemical_formula_structural 'Tb As'
_chemical_formula_sum 'As Tb'
_chemical_name_systematic 'Terbium arsenide (1/1)'
_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 5.824
_cell_length_b 5.824
_cell_length_c 5.824
_cell_volume 197.5
_cod_database_code 1008992
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
Tb1 Tb3+ 4 b 0.5 0.5 0.5 1. 0 d
As1 As3- 4 a 0. 0. 0. 1. 0 d
loop_
_atom_type_symbol
_atom_type_oxidation_number
Tb3+ 3.000
As3- -3.000
|
1008993.cif | #------------------------------------------------------------------------------
#$Date: 2023-11-10 21:21:08 +0200 (Fri, 10 Nov 2023) $
#$Revision: 287519 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/00/89/1008993.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_1008993
loop_
_publ_author_name
'Tarascon, J M'
'Soubeyroux, J L'
'Etourneau, J'
'Georges, R'
'Coey, J M D'
'Massenet, O'
_publ_section_title
;
Magnetic structures determined by neutron diffraction in the Eu B6-x Cx
system
;
_journal_coden_ASTM SSCOA4
_journal_name_full 'Solid State Communications'
_journal_page_first 133
_journal_page_last 137
_journal_paper_doi 10.1016/0038-1098(81)90728-6
_journal_volume 37
_journal_year 1981
_chemical_formula_structural 'Eu B5.8 C0.2'
_chemical_formula_sum 'B5.8 Eu'
_chemical_name_systematic 'Europium boride carbide (1/5.8/0.2)'
_space_group_IT_number 221
_symmetry_cell_setting cubic
_symmetry_Int_Tables_number 221
_symmetry_space_group_name_Hall '-P 4 2 3'
_symmetry_space_group_name_H-M 'P m -3 m'
_cell_angle_alpha 90
_cell_angle_beta 90
_cell_angle_gamma 90
_cell_formula_units_Z 1
_cell_length_a 4.16(1)
_cell_length_b 4.16
_cell_length_c 4.16
_cell_volume 72.0
_refine_ls_R_factor_all 0.032
_cod_database_code 1008993
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
Eu1 Eu0 1 a 0. 0. 0. 1. 0 d
B1 B0 6 f 0.2043 0.5 0.5 0.9667 0 d
C1 C0 6 f 0.2043 0.5 0.5 0.0333 0 d
loop_
_atom_type_symbol
_atom_type_oxidation_number
Eu0 0.000
B0 0.000
C0 0.000
_cod_duplicate_entry 1008907
|
1008994.cif | #------------------------------------------------------------------------------
#$Date: 2015-01-27 21:58:39 +0200 (Tue, 27 Jan 2015) $
#$Revision: 130149 $
#$URL: svn://www.crystallography.net/cod/cif/1/00/89/1008994.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_1008994
loop_
_publ_author_name
'Dalmas de Reotier, P'
'Fruchart, D'
'Pontonnier, L'
'Vaillant, F'
'Wolfers, P'
'Yaouanc, A'
'Coey, J M D'
'Fruchart, R'
'L'Heritier, P'
_publ_section_title
;
Structural and magnetic properties of RE2 Fe14 B H(D)x; RE= Y, Ce, Er
;
_journal_coden_ASTM JCOMAH
_journal_name_full 'Journal of the Less-Common Metals'
_journal_page_first 133
_journal_page_last 144
_journal_paper_doi 10.1016/0022-5088(87)90040-3
_journal_volume 129
_journal_year 1987
_chemical_formula_structural 'Ce2 Fe14 B'
_chemical_formula_sum 'B Ce2 Fe14'
_chemical_name_systematic 'Cerium iron boride (2/14/1)'
_space_group_IT_number 136
_symmetry_cell_setting tetragonal
_symmetry_Int_Tables_number 136
_symmetry_space_group_name_Hall '-P 4n 2n'
_symmetry_space_group_name_H-M 'P 42/m n m'
_cell_angle_alpha 90
_cell_angle_beta 90
_cell_angle_gamma 90
_cell_formula_units_Z 4
_cell_length_a 8.7440(5)
_cell_length_b 8.744
_cell_length_c 12.072(1)
_cell_volume 923.0
_refine_ls_R_factor_all 0.1
_cod_database_code 1008994
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
-x,-y,z
1/2+x,1/2-y,1/2+z
1/2-x,1/2+y,1/2+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
y,x,z
-y,-x,z
1/2-y,1/2+x,1/2+z
1/2+y,1/2-x,1/2+z
-y,-x,-z
y,x,-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
Ce1 Ce0 4 f 0.148(7) 0.148 0. 1. 0 d
Ce2 Ce0 4 g 0.713(5) 0.287 0. 1. 0 d
Fe1 Fe0 4 c 0. 0.5 0. 1. 0 d
Fe2 Fe0 4 e 0. 0. 0.38(2) 1. 0 d
Fe3 Fe0 8 j 0.399(3) 0.399 0.304(7) 1. 0 d
Fe4 Fe0 8 j 0.185(4) 0.185 0.253(4) 1. 0 d
Fe5 Fe0 16 k 0.727(4) 0.063(5) 0.374(2) 1. 0 d
Fe6 Fe0 16 k 0.463(3) 0.135(5) 0.316(4) 1. 0 d
B1 B0 4 f 0.372(2) 0.372 0. 1. 0 d
loop_
_atom_type_symbol
_atom_type_oxidation_number
Ce0 0.000
Fe0 0.000
B0 0.000
|
1008995.cif | #------------------------------------------------------------------------------
#$Date: 2016-02-14 16:26:36 +0200 (Sun, 14 Feb 2016) $
#$Revision: 176435 $
#$URL: svn://www.crystallography.net/cod/cif/1/00/89/1008995.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_1008995
loop_
_publ_author_name
'Dalmas de Reotier, P'
'Fruchart, D'
'Pontonnier, L'
'Vaillant, F'
'Wolfers, P'
'Yaouanc, A'
'Coey, J M D'
'Fruchart, R'
'L'Heritier, P'
_publ_section_title
;
Structural and magnetic properties of RE2 Fe14 B H(D)x; RE=Y,Ce,Er
;
_journal_coden_ASTM JCOMAH
_journal_name_full 'Journal of the Less-Common Metals'
_journal_page_first 133
_journal_page_last 144
_journal_paper_doi 10.1016/0022-5088(87)90040-3
_journal_volume 129
_journal_year 1987
_chemical_formula_structural 'Ce2 Fe14 B H3.7'
_chemical_formula_sum 'B Ce2 Fe14 H3.7'
_chemical_name_systematic 'Cerium iron boride hydride (2/14/1/3.7)'
_space_group_IT_number 136
_symmetry_cell_setting tetragonal
_symmetry_Int_Tables_number 136
_symmetry_space_group_name_Hall '-P 4n 2n'
_symmetry_space_group_name_H-M 'P 42/m n m'
_cell_angle_alpha 90
_cell_angle_beta 90
_cell_angle_gamma 90
_cell_formula_units_Z 4
_cell_length_a 8.922(1)
_cell_length_b 8.922
_cell_length_c 12.243(2)
_cell_volume 974.6
_refine_ls_R_factor_all 0.055
_cod_original_formula_sum 'H3.7 B Ce2 Fe14'
_cod_database_code 1008995
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
-x,-y,z
1/2+x,1/2-y,1/2+z
1/2-x,1/2+y,1/2+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
y,x,z
-y,-x,z
1/2-y,1/2+x,1/2+z
1/2+y,1/2-x,1/2+z
-y,-x,-z
y,x,-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
Ce1 Ce0 4 f 0.14(2) 0.14 0. 1. 0 d
Ce2 Ce0 4 g 0.765(15) 0.235 0. 1. 0 d
Fe1 Fe0 4 c 0. 0.5 0. 1. 0 d
Fe2 Fe0 4 e 0. 0. 0.372(4) 1. 0 d
Fe3 Fe0 8 j 0.414(3) 0.414 0.28(1) 1. 0 d
Fe4 Fe0 8 j 0.183(7) 0.183 0.251(5) 1. 0 d
Fe5 Fe0 16 k 0.727(2) 0.083(2) 0.364(5) 1. 0 d
Fe6 Fe0 16 k 0.456(9) 0.135(3) 0.307(4) 1. 0 d
B1 B0 4 f 0.375(2) 0.375 0. 1. 0 d
H1 H0 4 e 0. 0. 0.15 0.5 0 d
H2 H0 8 j 0.413 0.413 0.412 0.33 0 d
H3 H0 16 k 0.446 0.266 0.39 0.5 0 d
H4 H0 16 k 0.47 0.18 0.45 0.13 0 d
loop_
_atom_type_symbol
_atom_type_oxidation_number
Ce0 0.000
Fe0 0.000
B0 0.000
H0 0.000
|
1008996.cif | #------------------------------------------------------------------------------
#$Date: 2015-01-27 21:58:39 +0200 (Tue, 27 Jan 2015) $
#$Revision: 130149 $
#$URL: svn://www.crystallography.net/cod/cif/1/00/89/1008996.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_1008996
loop_
_publ_author_name
'Dalmas de Reotier, P'
'Fruchart, D'
'Pontonnier, L'
'Vaillant, F'
'Wolfers, P'
'Yaouanc, A'
'Coey, J M D'
'Fruchart, R'
'L'Heritier, P'
_publ_section_title
;
Structural and magnetic properties of RE2 Fe14 B H (D)x; RE=Y,Ce,Er
;
_journal_coden_ASTM JCOMAH
_journal_name_full 'Journal of the Less-Common Metals'
_journal_page_first 133
_journal_page_last 144
_journal_paper_doi 10.1016/0022-5088(87)90040-3
_journal_volume 129
_journal_year 1987
_chemical_formula_structural 'Er2 Fe14 B'
_chemical_formula_sum 'B Er2 Fe14'
_chemical_name_systematic 'Erbium iron boride (2/14/1)'
_space_group_IT_number 136
_symmetry_cell_setting tetragonal
_symmetry_Int_Tables_number 136
_symmetry_space_group_name_Hall '-P 4n 2n'
_symmetry_space_group_name_H-M 'P 42/m n m'
_cell_angle_alpha 90
_cell_angle_beta 90
_cell_angle_gamma 90
_cell_formula_units_Z 4
_cell_length_a 8.7495
_cell_length_b 8.7495
_cell_length_c 11.9508
_cell_volume 914.9
_refine_ls_R_factor_all 0.115
_cod_database_code 1008996
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
-x,-y,z
1/2+x,1/2-y,1/2+z
1/2-x,1/2+y,1/2+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
y,x,z
-y,-x,z
1/2-y,1/2+x,1/2+z
1/2+y,1/2-x,1/2+z
-y,-x,-z
y,x,-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
Er1 Er0 4 f 0.151(7) 0.151 0. 1. 0 d
Er2 Er0 4 g 0.739(7) 0.261 0. 1. 0 d
Fe1 Fe0 4 c 0. 0.5 0. 1. 0 d
Fe2 Fe0 4 e 0. 0. 0.36(1) 1. 0 d
Fe3 Fe0 8 j 0.412(8) 0.412 0.305(5) 1. 0 d
Fe4 Fe0 8 j 0.183(8) 0.183 0.261(8) 1. 0 d
Fe5 Fe0 16 k 0.728(8) 0.053(8) 0.384(6) 1. 0 d
Fe6 Fe0 16 k 0.480(7) 0.149(9) 0.320(4) 1. 0 d
B1 B0 4 f 0.39(2) 0.39 0. 1. 0 d
loop_
_atom_type_symbol
_atom_type_oxidation_number
Er0 0.000
Fe0 0.000
B0 0.000
|
1008997.cif | #------------------------------------------------------------------------------
#$Date: 2015-01-27 21:58:39 +0200 (Tue, 27 Jan 2015) $
#$Revision: 130149 $
#$URL: svn://www.crystallography.net/cod/cif/1/00/89/1008997.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_1008997
loop_
_publ_author_name
'Dalmas de Reotier, P'
'Fruchart, D'
'Pontonnier, L'
'Vaillant, F'
'Wolfers, P'
'Yaouanc, A'
'Coey, J M D'
'Fruchart, R'
'L'Heritier, P'
_publ_section_title
;
Structural and magnetic properties of RE2 Fe14 B H(D)x; RE= Y, Ce, Er
;
_journal_coden_ASTM JCOMAH
_journal_name_full 'Journal of the Less-Common Metals'
_journal_page_first 133
_journal_page_last 144
_journal_paper_doi 10.1016/0022-5088(87)90040-3
_journal_volume 129
_journal_year 1987
_chemical_formula_structural 'Y2 Fe14 B'
_chemical_formula_sum 'B Fe14 Y2'
_chemical_name_systematic 'Yttrium iron boride (2/14/1)'
_space_group_IT_number 136
_symmetry_cell_setting tetragonal
_symmetry_Int_Tables_number 136
_symmetry_space_group_name_Hall '-P 4n 2n'
_symmetry_space_group_name_H-M 'P 42/m n m'
_cell_angle_alpha 90
_cell_angle_beta 90
_cell_angle_gamma 90
_cell_formula_units_Z 4
_cell_length_a 8.758(1)
_cell_length_b 8.758
_cell_length_c 12.005(1)
_cell_volume 920.8
_refine_ls_R_factor_all 0.09
_cod_database_code 1008997
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
-x,-y,z
1/2+x,1/2-y,1/2+z
1/2-x,1/2+y,1/2+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
y,x,z
-y,-x,z
1/2-y,1/2+x,1/2+z
1/2+y,1/2-x,1/2+z
-y,-x,-z
y,x,-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
Y1 Y0 4 f 0.143(7) 0.143 0. 1. 0 d
Y2 Y0 4 g 0.730(6) 0.27 0. 1. 0 d
Fe1 Fe0 4 c 0. 0.5 0. 1. 0 d
Fe2 Fe0 4 e 0. 0. 0.385(10) 1. 0 d
Fe3 Fe0 8 j 0.402(3) 0.402 0.295(3) 1. 0 d
Fe4 Fe0 8 j 0.182(4) 0.182 0.254(3) 1. 0 d
Fe5 Fe0 16 k 0.724(4) 0.067(3) 0.372(2) 1. 0 d
Fe6 Fe0 16 k 0.463(3) 0.140(4) 0.324(2) 1. 0 d
B1 B0 4 f 0.377(15) 0.377 0. 1. 0 d
loop_
_atom_type_symbol
_atom_type_oxidation_number
Y0 0.000
Fe0 0.000
B0 0.000
|
1008998.cif | #------------------------------------------------------------------------------
#$Date: 2023-11-10 21:21:08 +0200 (Fri, 10 Nov 2023) $
#$Revision: 287519 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/00/89/1008998.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_1008998
loop_
_publ_author_name
'Dalmas de Reotier, P'
'Fruchart, D'
'Pontonnier, L'
'Vaillant, F'
'Wolfers, P'
'Yaouanc, A'
'Coey, J M D'
'Fruchart, R'
'L'Heritier, P'
_publ_section_title
;
Structural and magnetic properties of RE2 Fe14 B H(D)x; RE= Y, Ce, Er
;
_journal_coden_ASTM JCOMAH
_journal_name_full 'Journal of the Less-Common Metals'
_journal_page_first 133
_journal_page_last 144
_journal_paper_doi 10.1016/0022-5088(87)90040-3
_journal_volume 129
_journal_year 1987
_chemical_formula_structural 'Er2 Fe14 B'
_chemical_formula_sum 'B Er2 Fe14'
_chemical_name_systematic 'Erbium iron boride (2/14/1)'
_space_group_IT_number 136
_symmetry_cell_setting tetragonal
_symmetry_Int_Tables_number 136
_symmetry_space_group_name_Hall '-P 4n 2n'
_symmetry_space_group_name_H-M 'P 42/m n m'
_cell_angle_alpha 90
_cell_angle_beta 90
_cell_angle_gamma 90
_cell_formula_units_Z 4
_cell_length_a 8.7495(5)
_cell_length_b 8.7495
_cell_length_c 11.9508(10)
_cell_volume 914.9
_refine_ls_R_factor_all 0.115
_cod_database_code 1008998
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
-x,-y,z
1/2+x,1/2-y,1/2+z
1/2-x,1/2+y,1/2+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
y,x,z
-y,-x,z
1/2-y,1/2+x,1/2+z
1/2+y,1/2-x,1/2+z
-y,-x,-z
y,x,-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
Er1 Er0 4 f 0.151(7) 0.151 0. 1. 0 d
Er2 Er0 4 g 0.739(7) 0.261 0. 1. 0 d
Fe1 Fe0 4 c 0. 0.5 0. 1. 0 d
Fe2 Fe0 4 e 0. 0. 0.36(1) 1. 0 d
Fe3 Fe0 8 j 0.412(8) 0.412 0.305(5) 1. 0 d
Fe4 Fe0 8 j 0.183(8) 0.183 0.261(8) 1. 0 d
Fe5 Fe0 16 k 0.728(8) 0.053(9) 0.384(6) 1. 0 d
Fe6 Fe0 16 k 0.480(7) 0.149(9) 0.320(4) 1. 0 d
B1 B0 4 f 0.39(2) 0.39 0. 1. 0 d
loop_
_atom_type_symbol
_atom_type_oxidation_number
Er0 0.000
Fe0 0.000
B0 0.000
_cod_duplicate_entry 1008996
|
1008999.cif | #------------------------------------------------------------------------------
#$Date: 2015-01-27 21:58:39 +0200 (Tue, 27 Jan 2015) $
#$Revision: 130149 $
#$URL: svn://www.crystallography.net/cod/cif/1/00/89/1008999.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_1008999
loop_
_publ_author_name
'Fruchart, R'
'Michel, A'
_publ_section_title
;
Sur le borures de nickel, de cobalt et de fer isomorphes de la cementite
;
_journal_coden_ASTM BSCFAS
_journal_name_full
;
Bulletin de la Societe Chimique de France (Vol=Year)
;
_journal_page_first 422
_journal_page_last 423
_journal_volume 1959
_journal_year 1959
_chemical_formula_structural 'Co3 B'
_chemical_formula_sum 'B Co3'
_chemical_name_systematic 'Cobat boride (3/1)'
_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 5.221(1)
_cell_length_b 6.631(1)
_cell_length_c 4.408(1)
_cell_volume 152.6
_cod_database_code 1008999
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
Co1 Co0 8 d 0.186 0.063 0.328 1. 0 d
Co2 Co0 4 c 0.036 0.25 0.852 1. 0 d
B1 B0 4 c 0.89 0.25 0.45 1. 0 d
loop_
_atom_type_symbol
_atom_type_oxidation_number
Co0 0.000
B0 0.000
|
1009000.cif | #------------------------------------------------------------------------------
#$Date: 2017-10-15 03:23:08 +0300 (Sun, 15 Oct 2017) $
#$Revision: 202022 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/00/90/1009000.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_1009000
loop_
_publ_author_name
'Philippot, E'
'Armand, P'
'Yot, P'
'Cambon, O'
'Goiffon, A'
'McIntyre, G J'
'Bordet, P'
_publ_section_title
;
Neutron and x-ray structure refinements between 15 and 1083 K of
piezoelectric gallium arsenate, Ga As O4: temperature and pressure
behavior compared with other $-alpha-quartz materials
;
_journal_coden_ASTM JSSCBI
_journal_name_full 'Journal of Solid State Chemistry'
_journal_page_first 114
_journal_page_last 123
_journal_paper_doi 10.1006/jssc.1999.8316
_journal_volume 146
_journal_year 1999
_chemical_formula_structural 'Ga (As O4)'
_chemical_formula_sum 'As Ga O4'
_chemical_name_systematic 'Gallium arsenate(V)'
_space_group_IT_number 152
_symmetry_cell_setting trigonal
_symmetry_Int_Tables_number 152
_symmetry_space_group_name_Hall 'P 31 2"'
_symmetry_space_group_name_H-M 'P 31 2 1'
_cell_angle_alpha 90
_cell_angle_beta 90
_cell_angle_gamma 120
_cell_formula_units_Z 3
_cell_length_a 4.9940(1)
_cell_length_b 4.9940(1)
_cell_length_c 11.3871(4)
_cell_volume 245.9
_refine_ls_R_factor_all 0.025
_cod_database_code 1009000
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
-y,x-y,1/3+z
y-x,-x,2/3+z
y,x,-z
-x,y-x,1/3-z
x-y,-y,2/3-z
loop_
_atom_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_12
_atom_site_aniso_U_13
_atom_site_aniso_U_22
_atom_site_aniso_U_23
_atom_site_aniso_U_33
Ga1 0.00202(11) 0. 0. 0.00198(14) -0.00009(10) 0.00201(14)
As1 0.00210(12) 0. 0. 0.00177(16) -0.00009(11) 0.00183(15)
O1 0.00552(14) 0.00311(11) -0.00111(9) 0.00395(13) -0.00138(10) 0.00432(12)
O2 0.00574(15) 0.00327(11) -0.00089(10) 0.00372(14) -0.00109(11) 0.00446(13)
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_symmetry_multiplicity
_atom_site_Wyckoff_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
_atom_site_attached_hydrogens
_atom_site_calc_flag
Ga1 Ga3+ 3 a 0.44991(7) 0. 0.3333 1. 0 d
As1 As5+ 3 b 0.44800(8) 0. 0.8333 1. 0 d
O1 O2- 6 c 0.39848(9) 0.31858(9) 0.38307(3) 1. 0 d
O2 O2- 6 c 0.39674(9) 0.29595(9) 0.87152(3) 1. 0 d
loop_
_atom_type_symbol
_atom_type_oxidation_number
Ga3+ 3.000
As5+ 5.000
O2- -2.000
loop_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 MPOD 1000068
|
1009001.cif | #------------------------------------------------------------------------------
#$Date: 2015-01-27 21:58:39 +0200 (Tue, 27 Jan 2015) $
#$Revision: 130149 $
#$URL: svn://www.crystallography.net/cod/cif/1/00/90/1009001.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_1009001
loop_
_publ_author_name
'Philippot, E'
'Armand, P'
'Yot, P'
'Cambon, O'
'Goiffon, A'
'McIntyre, G J'
'Bordet, P'
_publ_section_title
;
Neutron and x-ray structure refinements between 15 and 1083 K of
piezoelectric gallium arsenate, Ga As O4: temperature and pressure
behavior compared with other $-alpha-quartz materials
;
_journal_coden_ASTM JSSCBI
_journal_name_full 'Journal of Solid State Chemistry'
_journal_page_first 114
_journal_page_last 123
_journal_paper_doi 10.1006/jssc.1999.8316
_journal_volume 146
_journal_year 1999
_chemical_formula_structural 'Ga (As O4)'
_chemical_formula_sum 'As Ga O4'
_chemical_name_systematic 'Gallium arsenate(V)'
_space_group_IT_number 152
_symmetry_cell_setting trigonal
_symmetry_Int_Tables_number 152
_symmetry_space_group_name_Hall 'P 31 2"'
_symmetry_space_group_name_H-M 'P 31 2 1'
_cell_angle_alpha 90
_cell_angle_beta 90
_cell_angle_gamma 120
_cell_formula_units_Z 3
_cell_length_a 4.9942(1)
_cell_length_b 4.9942(1)
_cell_length_c 11.3816(13)
_cell_volume 245.8
_refine_ls_R_factor_all 0.019
_cod_database_code 1009001
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
-y,x-y,1/3+z
y-x,-x,2/3+z
y,x,-z
-x,y-x,1/3-z
x-y,-y,2/3-z
loop_
_atom_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_12
_atom_site_aniso_U_13
_atom_site_aniso_U_22
_atom_site_aniso_U_23
_atom_site_aniso_U_33
Ga1 0.00865(7) 0. 0. 0.00740(9) -0.00068(6) 0.00711(9)
As1 0.00807(7) 0. 0. 0.00641(9) -0.00048(6) 0.00656(9)
O1 0.01784(11) 0.01064(8) -0.00459(7) 0.01311(9) -0.00442(6) 0.01145(9)
O2 0.01810(11) 0.01073(8) -0.00471(7) 0.01255(9) -0.00424(7) 0.01202(9)
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_symmetry_multiplicity
_atom_site_Wyckoff_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
_atom_site_attached_hydrogens
_atom_site_calc_flag
Ga1 Ga3+ 3 a 0.45092(5) 0. 0.3333 1. 0 d
As1 As5+ 3 b 0.44933(6) 0. 0.8333 1. 0 d
O1 O2- 6 c 0.39910(6) 0.31683(6) 0.38363(2) 1. 0 d
O2 O2- 6 c 0.39816(6) 0.29426(6) 0.87213(2) 1. 0 d
loop_
_atom_type_symbol
_atom_type_oxidation_number
Ga3+ 3.000
As5+ 5.000
O2- -2.000
|
1009002.cif | #------------------------------------------------------------------------------
#$Date: 2015-01-27 21:58:39 +0200 (Tue, 27 Jan 2015) $
#$Revision: 130149 $
#$URL: svn://www.crystallography.net/cod/cif/1/00/90/1009002.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_1009002
loop_
_publ_author_name
'Philippot, E'
'Armand, P'
'Yot, P'
'Cambon, O'
'Goiffon, A'
'McIntyre, G J'
'Bordet, P'
_publ_section_title
;
Neutron and x-ray structure refinements between 15 and 1083 K of
piezoelectric gallium arsenate, Ga As O4: temperature and pressure
behavior compared with other $-alpha-quartz materials
;
_journal_coden_ASTM JSSCBI
_journal_name_full 'Journal of Solid State Chemistry'
_journal_page_first 114
_journal_page_last 123
_journal_paper_doi 10.1006/jssc.1999.8316
_journal_volume 146
_journal_year 1999
_chemical_formula_structural 'Ga (As O4)'
_chemical_formula_sum 'As Ga O4'
_chemical_name_systematic 'Gallium arsenate(V)'
_space_group_IT_number 152
_symmetry_cell_setting trigonal
_symmetry_Int_Tables_number 152
_symmetry_space_group_name_Hall 'P 31 2"'
_symmetry_space_group_name_H-M 'P 31 2 1'
_cell_angle_alpha 90
_cell_angle_beta 90
_cell_angle_gamma 120
_cell_formula_units_Z 3
_cell_length_a 4.997(1)
_cell_length_b 4.997(1)
_cell_length_c 11.379(3)
_cell_volume 246.1
_refine_ls_R_factor_all 0.028
_cod_database_code 1009002
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
-y,x-y,1/3+z
y-x,-x,2/3+z
y,x,-z
-x,y-x,1/3-z
x-y,-y,2/3-z
loop_
_atom_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_12
_atom_site_aniso_U_13
_atom_site_aniso_U_22
_atom_site_aniso_U_23
_atom_site_aniso_U_33
Ga1 0.0083(4) 0. 0. 0.0090(6) -0.0010(3) 0.0081(4)
As1 0.0096(4) 0. 0. 0.0062(5) 0.0003(3) 0.0068(4)
O1 0.023(3) 0.018(2) 0.006(1) 0.014(2) 0.006(1) 0.011(2)
O2 0.015(3) 0.009(2) -0.004(1) 0.016(2) -0.006(1) 0.014(1)
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_symmetry_multiplicity
_atom_site_Wyckoff_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
_atom_site_attached_hydrogens
_atom_site_calc_flag
Ga1 Ga3+ 3 a 0.4516(2) 0. 0.3333 1. 0 d
As1 As5+ 3 b 0.4494(2) 0. 0.8333 1. 0 d
O1 O2- 6 c 0.3997(9) 0.3181(8) 0.3838(2) 1. 0 d
O2 O2- 6 c 0.398(1) 0.2929(9) 0.8716(3) 1. 0 d
loop_
_atom_type_symbol
_atom_type_oxidation_number
Ga3+ 3.000
As5+ 5.000
O2- -2.000
|
1009003.cif | #------------------------------------------------------------------------------
#$Date: 2015-01-27 21:58:39 +0200 (Tue, 27 Jan 2015) $
#$Revision: 130149 $
#$URL: svn://www.crystallography.net/cod/cif/1/00/90/1009003.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_1009003
loop_
_publ_author_name
'Philippot, E'
'Armand, P'
'Yot, P'
'Cambon, O'
'Goiffon, A'
'McIntyre, G J'
'Bordet, P'
_publ_section_title
;
Neutron and x-ray structure refinements between 15 and 1083 K of
piezoelectric gallium arsenate, Ga As O4: temperature and pressure
behavior compared with other $-alpha-quartz materials
;
_journal_coden_ASTM JSSCBI
_journal_name_full 'Journal of Solid State Chemistry'
_journal_page_first 114
_journal_page_last 123
_journal_paper_doi 10.1006/jssc.1999.8316
_journal_volume 146
_journal_year 1999
_chemical_formula_structural 'Ga (As O4)'
_chemical_formula_sum 'As Ga O4'
_chemical_name_systematic 'Gallium arsenate(V)'
_space_group_IT_number 152
_symmetry_cell_setting trigonal
_symmetry_Int_Tables_number 152
_symmetry_space_group_name_Hall 'P 31 2"'
_symmetry_space_group_name_H-M 'P 31 2 1'
_cell_angle_alpha 90
_cell_angle_beta 90
_cell_angle_gamma 120
_cell_formula_units_Z 3
_cell_length_a 5.007(1)
_cell_length_b 5.007(1)
_cell_length_c 11.391(3)
_cell_volume 247.3
_refine_ls_R_factor_all 0.033
_cod_database_code 1009003
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
-y,x-y,1/3+z
y-x,-x,2/3+z
y,x,-z
-x,y-x,1/3-z
x-y,-y,2/3-z
loop_
_atom_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_12
_atom_site_aniso_U_13
_atom_site_aniso_U_22
_atom_site_aniso_U_23
_atom_site_aniso_U_33
Ga1 0.010(6) 0. 0. 0.011(8) -0.0019(5) 0.0099(6)
As1 0.0123(6) 0. 0. 0.0083(7) 0.0007(4) 0.0079(6)
O1 0.019(3) 0.016(3) 0.004(2) 0.018(3) 0.004(2) 0.016(3)
O2 0.030(4) 0.019(3) -0.008(2) 0.025(3) -0.008(2) 0.015(2)
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_symmetry_multiplicity
_atom_site_Wyckoff_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
_atom_site_attached_hydrogens
_atom_site_calc_flag
Ga1 Ga3+ 3 a 0.4523(3) 0. 0.3333 1. 0 d
As1 As5+ 3 b 0.4496(3) 0. 0.8333 1. 0 d
O1 O2- 6 c 0.400(1) 0.315(1) 0.3838(3) 1. 0 d
O2 O2- 6 c 0.400(1) 0.293(1) 0.8720(4) 1. 0 d
loop_
_atom_type_symbol
_atom_type_oxidation_number
Ga3+ 3.000
As5+ 5.000
O2- -2.000
|
1009004.cif | #------------------------------------------------------------------------------
#$Date: 2015-01-27 21:58:39 +0200 (Tue, 27 Jan 2015) $
#$Revision: 130149 $
#$URL: svn://www.crystallography.net/cod/cif/1/00/90/1009004.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_1009004
loop_
_publ_author_name
'Philippot, E'
'Armand, P'
'Yot, P'
'Cambon, O'
'Goiffon, A'
'McIntyre, G J'
'Bordet, P'
_publ_section_title
;
Neutron and x-ray structure refinements between 15 and 1083 K of
piezoelectric gallium arsenate, Ga As O4: temperature and pressure
behavior compared with other $-alpha-quartz materials
;
_journal_coden_ASTM JSSCBI
_journal_name_full 'Journal of Solid State Chemistry'
_journal_page_first 114
_journal_page_last 123
_journal_paper_doi 10.1006/jssc.1999.8316
_journal_volume 146
_journal_year 1999
_chemical_formula_structural 'Ga (As O4)'
_chemical_formula_sum 'As Ga O4'
_chemical_name_systematic 'Gallium arsenate(V)'
_space_group_IT_number 152
_symmetry_cell_setting trigonal
_symmetry_Int_Tables_number 152
_symmetry_space_group_name_Hall 'P 31 2"'
_symmetry_space_group_name_H-M 'P 31 2 1'
_cell_angle_alpha 90
_cell_angle_beta 90
_cell_angle_gamma 120
_cell_formula_units_Z 3
_cell_length_a 5.011(1)
_cell_length_b 5.011(1)
_cell_length_c 11.388(3)
_cell_volume 247.6
_refine_ls_R_factor_all 0.042
_cod_database_code 1009004
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
-y,x-y,1/3+z
y-x,-x,2/3+z
y,x,-z
-x,y-x,1/3-z
x-y,-y,2/3-z
loop_
_atom_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_12
_atom_site_aniso_U_13
_atom_site_aniso_U_22
_atom_site_aniso_U_23
_atom_site_aniso_U_33
Ga1 0.014(6) 0. 0. 0.013(8) -0.0017(5) 0.013(6)
As1 0.0150(6) .0(40) 0. 0.0112(8) 0.0002(4) 0.0109(5)
O1 0.030(4) 0.023(3) 0.007(2) 0.026(4) 0.006(2) 0.019(2)
O2 0.030(4) 0.019(3) -0.007(2) 0.020(3) -0.009(2) 0.021(2)
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_symmetry_multiplicity
_atom_site_Wyckoff_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
_atom_site_attached_hydrogens
_atom_site_calc_flag
Ga1 Ga3+ 3 a 0.4521(3) 0. 0.3333 1. 0 d
As1 As5+ 3 b 0.4505(3) 0. 0.8333 1. 0 d
O1 O2- 6 c 0.400(1) 0.317(1) 0.3842(3) 1. 0 d
O2 O2- 6 c 0.400(1) 0.291(1) 0.8725(4) 1. 0 d
loop_
_atom_type_symbol
_atom_type_oxidation_number
Ga3+ 3.000
As5+ 5.000
O2- -2.000
|
1009005.cif | #------------------------------------------------------------------------------
#$Date: 2015-01-27 21:58:39 +0200 (Tue, 27 Jan 2015) $
#$Revision: 130149 $
#$URL: svn://www.crystallography.net/cod/cif/1/00/90/1009005.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_1009005
loop_
_publ_author_name
'Philippot, E'
'Armand, P'
'Yot, P'
'Cambon, O'
'Goiffon, A'
'McIntyre, G J'
'Bordet, P'
_publ_section_title
;
Neutron and x-ray structure refinements between 15 and 1083 K of
piezoelectric gallium arsenate, Ga As O4: temperature and pressure
behavior compared with other $-alpha-quartz materials
;
_journal_coden_ASTM JSSCBI
_journal_name_full 'Journal of Solid State Chemistry'
_journal_page_first 114
_journal_page_last 123
_journal_paper_doi 10.1006/jssc.1999.8316
_journal_volume 146
_journal_year 1999
_chemical_formula_structural 'Ga (As O4)'
_chemical_formula_sum 'As Ga O4'
_chemical_name_systematic 'Gallium arsenate(V)'
_space_group_IT_number 152
_symmetry_cell_setting trigonal
_symmetry_Int_Tables_number 152
_symmetry_space_group_name_Hall 'P 31 2"'
_symmetry_space_group_name_H-M 'P 31 2 1'
_cell_angle_alpha 90
_cell_angle_beta 90
_cell_angle_gamma 120
_cell_formula_units_Z 3
_cell_length_a 5.017(1)
_cell_length_b 5.017(1)
_cell_length_c 11.401(3)
_cell_volume 248.5
_refine_ls_R_factor_all 0.045
_cod_database_code 1009005
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
-y,x-y,1/3+z
y-x,-x,2/3+z
y,x,-z
-x,y-x,1/3-z
x-y,-y,2/3-z
loop_
_atom_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_12
_atom_site_aniso_U_13
_atom_site_aniso_U_22
_atom_site_aniso_U_23
_atom_site_aniso_U_33
Ga1 0.018(7) 0. 0. 0.016(9) -0.0016(5) 0.015(5)
As1 0.0172(6) 0. 0. 0.0138(8) -0.0002(4) 0.0134(5)
O1 0.040(4) 0.027(3) 0.008(2) 0.027(4) 0.010(2) 0.021(2)
O2 0.038(4) 0.024(4) -0.009(2) 0.031(3) -0.011(2) 0.022(2)
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_symmetry_multiplicity
_atom_site_Wyckoff_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
_atom_site_attached_hydrogens
_atom_site_calc_flag
Ga1 Ga3+ 3 a 0.4526(3) 0. 0.3333 1. 0 d
As1 As5+ 3 b 0.4516(3) 0. 0.8333 1. 0 d
O1 O2- 6 c 0.401(1) 0.315(1) 0.3844(3) 1. 0 d
O2 O2- 6 c 0.400(1) 0.291(1) 0.8724(4) 1. 0 d
loop_
_atom_type_symbol
_atom_type_oxidation_number
Ga3+ 3.000
As5+ 5.000
O2- -2.000
|
1009006.cif | #------------------------------------------------------------------------------
#$Date: 2015-01-27 21:58:39 +0200 (Tue, 27 Jan 2015) $
#$Revision: 130149 $
#$URL: svn://www.crystallography.net/cod/cif/1/00/90/1009006.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_1009006
loop_
_publ_author_name
'Philippot, E'
'Armand, P'
'Yot, P'
'Cambon, O'
'Goiffon, A'
'McIntyre, G J'
'Bordet, P'
_publ_section_title
;
Neutron and x-ray structure refinements between 15 and 1083 K of
piezoelectric gallium arsenate, Ga As O4: temperature and pressure
behavior compared with other $-alpha-quartz materials
;
_journal_coden_ASTM JSSCBI
_journal_name_full 'Journal of Solid State Chemistry'
_journal_page_first 114
_journal_page_last 123
_journal_paper_doi 10.1006/jssc.1999.8316
_journal_volume 146
_journal_year 1999
_chemical_formula_structural 'Ga (As O4)'
_chemical_formula_sum 'As Ga O4'
_chemical_name_systematic 'Gallium arsenate(V)'
_space_group_IT_number 152
_symmetry_cell_setting trigonal
_symmetry_Int_Tables_number 152
_symmetry_space_group_name_Hall 'P 31 2"'
_symmetry_space_group_name_H-M 'P 31 2 1'
_cell_angle_alpha 90
_cell_angle_beta 90
_cell_angle_gamma 120
_cell_formula_units_Z 3
_cell_length_a 5.025(1)
_cell_length_b 5.025(1)
_cell_length_c 11.408(3)
_cell_volume 249.5
_refine_ls_R_factor_all 0.036
_cod_database_code 1009006
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
-y,x-y,1/3+z
y-x,-x,2/3+z
y,x,-z
-x,y-x,1/3-z
x-y,-y,2/3-z
loop_
_atom_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_12
_atom_site_aniso_U_13
_atom_site_aniso_U_22
_atom_site_aniso_U_23
_atom_site_aniso_U_33
Ga1 0.021(7) 0. 0. 0.019(9) -0.0012(5) 0.018(5)
As1 0.0208(6) 0. 0. 0.0163(8) -0.0006(4) 0.0158(5)
O1 0.046(5) 0.033(4) 0.010(2) 0.035(4) 0.011(2) 0.025(2)
O2 0.042(5) 0.027(4) -0.010(2) 0.034(3) -0.011(2) 0.026(2)
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_symmetry_multiplicity
_atom_site_Wyckoff_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
_atom_site_attached_hydrogens
_atom_site_calc_flag
Ga1 Ga3+ 3 a 0.4533(3) 0. 0.3333 1. 0 d
As1 As5+ 3 b 0.4522(3) 0. 0.8333 1. 0 d
O1 O2- 6 c 0.401(1) 0.315(1) 0.3846(3) 1. 0 d
O2 O2- 6 c 0.402(1) 0.290(1) 0.8730(4) 1. 0 d
loop_
_atom_type_symbol
_atom_type_oxidation_number
Ga3+ 3.000
As5+ 5.000
O2- -2.000
|
1009007.cif | #------------------------------------------------------------------------------
#$Date: 2015-01-27 21:58:39 +0200 (Tue, 27 Jan 2015) $
#$Revision: 130149 $
#$URL: svn://www.crystallography.net/cod/cif/1/00/90/1009007.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_1009007
loop_
_publ_author_name
'Philippot, E'
'Armand, P'
'Yot, P'
'Cambon, O'
'Goiffon, A'
'McIntyre, G J'
'Bordet, P'
_publ_section_title
;
Neutron and x-ray structure refinements between 15 and 1083 K of
piezoelectric gallium arsenate, Ga As O4: temperature and pressure
behavior compared with other $-alpha-quartz materials
;
_journal_coden_ASTM JSSCBI
_journal_name_full 'Journal of Solid State Chemistry'
_journal_page_first 114
_journal_page_last 123
_journal_paper_doi 10.1006/jssc.1999.8316
_journal_volume 146
_journal_year 1999
_chemical_formula_structural 'Ga (As O4)'
_chemical_formula_sum 'As Ga O4'
_chemical_name_systematic 'Gallium arsenate(V)'
_space_group_IT_number 152
_symmetry_cell_setting trigonal
_symmetry_Int_Tables_number 152
_symmetry_space_group_name_Hall 'P 31 2"'
_symmetry_space_group_name_H-M 'P 31 2 1'
_cell_angle_alpha 90
_cell_angle_beta 90
_cell_angle_gamma 120
_cell_formula_units_Z 3
_cell_length_a 5.033(1)
_cell_length_b 5.033(1)
_cell_length_c 11.411(3)
_cell_volume 250.3
_refine_ls_R_factor_all 0.034
_cod_database_code 1009007
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
-y,x-y,1/3+z
y-x,-x,2/3+z
y,x,-z
-x,y-x,1/3-z
x-y,-y,2/3-z
loop_
_atom_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_12
_atom_site_aniso_U_13
_atom_site_aniso_U_22
_atom_site_aniso_U_23
_atom_site_aniso_U_33
Ga1 0.025(8) 0. 0. 0.02(1) -0.0018(5) 0.021(6)
As1 0.0233(7) 0. 0. 0.0188(9) -0.0005(5) 0.0183(5)
O1 0.052(5) 0.034(4) 0.012(2) 0.039(4) 0.013(2) 0.027(3)
O2 0.051(5) 0.032(4) -0.011(2) 0.039(4) -0.012(2) 0.030(2)
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_symmetry_multiplicity
_atom_site_Wyckoff_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
_atom_site_attached_hydrogens
_atom_site_calc_flag
Ga1 Ga3+ 3 a 0.4537(3) 0. 0.3333 1. 0 d
As1 As5+ 3 b 0.4531(3) 0. 0.8333 1. 0 d
O1 O2- 6 c 0.401(1) 0.314(1) 0.3849(3) 1. 0 d
O2 O2- 6 c 0.402(1) 0.291(1) 0.8732(4) 1. 0 d
loop_
_atom_type_symbol
_atom_type_oxidation_number
Ga3+ 3.000
As5+ 5.000
O2- -2.000
|
1009008.cif | #------------------------------------------------------------------------------
#$Date: 2015-01-27 21:58:39 +0200 (Tue, 27 Jan 2015) $
#$Revision: 130149 $
#$URL: svn://www.crystallography.net/cod/cif/1/00/90/1009008.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_1009008
loop_
_publ_author_name
'Philippot, E'
'Armand, P'
'Yot, P'
'Cambon, O'
'Goiffon, A'
'McIntyre, G J'
'Bordet, P'
_publ_section_title
;
Neutron and x-ray structure refinements between 15 and 1083 K of
piezoelectric gallium arsenate, Ga As O4: temperature and pressure
behavior compared with other $-alpha-quartz materials
;
_journal_coden_ASTM JSSCBI
_journal_name_full 'Journal of Solid State Chemistry'
_journal_page_first 114
_journal_page_last 123
_journal_paper_doi 10.1006/jssc.1999.8316
_journal_volume 146
_journal_year 1999
_chemical_formula_structural 'Ga (As O4)'
_chemical_formula_sum 'As Ga O4'
_chemical_name_systematic 'Gallium arsenate(V)'
_space_group_IT_number 152
_symmetry_cell_setting trigonal
_symmetry_Int_Tables_number 152
_symmetry_space_group_name_Hall 'P 31 2"'
_symmetry_space_group_name_H-M 'P 31 2 1'
_cell_angle_alpha 90
_cell_angle_beta 90
_cell_angle_gamma 120
_cell_formula_units_Z 3
_cell_length_a 5.040(1)
_cell_length_b 5.040(1)
_cell_length_c 11.408(3)
_cell_volume 251.0
_refine_ls_R_factor_all 0.043
_cod_database_code 1009008
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
-y,x-y,1/3+z
y-x,-x,2/3+z
y,x,-z
-x,y-x,1/3-z
x-y,-y,2/3-z
loop_
_atom_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_12
_atom_site_aniso_U_13
_atom_site_aniso_U_22
_atom_site_aniso_U_23
_atom_site_aniso_U_33
Ga1 0.029(8) 0. 0. 0.02(1) -0.0021(6) 0.023(6)
As1 0.0262(8) 0. 0. 0.0217(9) -0.0006(5) 0.0211(6)
O1 0.060(6) 0.041(5) 0.012(3) 0.044(4) 0.014(2) 0.035(3)
O2 0.059(6) 0.036(5) -0.012(3) 0.042(4) -0.012(2) 0.034(2)
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_symmetry_multiplicity
_atom_site_Wyckoff_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
_atom_site_attached_hydrogens
_atom_site_calc_flag
Ga1 Ga3+ 3 a 0.4542(3) 0. 0.3333 1. 0 d
As1 As5+ 3 b 0.4539(3) 0. 0.8333 1. 0 d
O1 O2- 6 c 0.401(2) 0.312(1) 0.3851(3) 1. 0 d
O2 O2- 6 c 0.402(1) 0.289(1) 0.8736(4) 1. 0 d
loop_
_atom_type_symbol
_atom_type_oxidation_number
Ga3+ 3.000
As5+ 5.000
O2- -2.000
|
1009009.cif | #------------------------------------------------------------------------------
#$Date: 2015-01-27 21:58:39 +0200 (Tue, 27 Jan 2015) $
#$Revision: 130149 $
#$URL: svn://www.crystallography.net/cod/cif/1/00/90/1009009.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_1009009
loop_
_publ_author_name
'Philippot, E'
'Armand, P'
'Yot, P'
'Cambon, O'
'Goiffon, A'
'McIntyre, G J'
'Bordet, P'
_publ_section_title
;
Neutron and x-ray structure refinements between 15 and 1083 K of
piezoelectric gallium arsenate, Ga As O4: temperature and pressure
behavior compared with other $-alpha-quartz materials
;
_journal_coden_ASTM JSSCBI
_journal_name_full 'Journal of Solid State Chemistry'
_journal_page_first 114
_journal_page_last 123
_journal_paper_doi 10.1006/jssc.1999.8316
_journal_volume 146
_journal_year 1999
_chemical_formula_structural 'Ga (As O4)'
_chemical_formula_sum 'As Ga O4'
_chemical_name_systematic 'Gallium arsenate(V)'
_space_group_IT_number 152
_symmetry_cell_setting trigonal
_symmetry_Int_Tables_number 152
_symmetry_space_group_name_Hall 'P 31 2"'
_symmetry_space_group_name_H-M 'P 31 2 1'
_cell_angle_alpha 90
_cell_angle_beta 90
_cell_angle_gamma 120
_cell_formula_units_Z 3
_cell_length_a 5.051(1)
_cell_length_b 5.051(1)
_cell_length_c 11.421(3)
_cell_volume 252.3
_refine_ls_R_factor_all 0.039
_cod_database_code 1009009
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
-y,x-y,1/3+z
y-x,-x,2/3+z
y,x,-z
-x,y-x,1/3-z
x-y,-y,2/3-z
loop_
_atom_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_12
_atom_site_aniso_U_13
_atom_site_aniso_U_22
_atom_site_aniso_U_23
_atom_site_aniso_U_33
Ga1 0.032(9) 0. 0. 0.03(1) -0.0023(6) 0.026(6)
As1 0.0287(8) 0. 0. 0.023(1) -0.0003(5) 0.0233(6)
O1 0.0069(6) 0.047(5) 0.012(3) 0.048(4) 0.017(2) 0.040(3)
O2 0.059(6) 0.035(5) -0.014(3) 0.046(4) -0.014(3) 0.040(3)
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_symmetry_multiplicity
_atom_site_Wyckoff_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
_atom_site_attached_hydrogens
_atom_site_calc_flag
Ga1 Ga3+ 3 a 0.4548(3) 0. 0.3333 1. 0 d
As1 As5+ 3 b 0.4549(3) 0. 0.8333 1. 0 d
O1 O2- 6 c 0.400(2) 0.309(2) 0.3853(4) 1. 0 d
O2 O2- 6 c 0.404(2) 0.289(2) 0.8736(5) 1. 0 d
loop_
_atom_type_symbol
_atom_type_oxidation_number
Ga3+ 3.000
As5+ 5.000
O2- -2.000
|
1009010.cif | #------------------------------------------------------------------------------
#$Date: 2015-01-27 21:58:39 +0200 (Tue, 27 Jan 2015) $
#$Revision: 130149 $
#$URL: svn://www.crystallography.net/cod/cif/1/00/90/1009010.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_1009010
loop_
_publ_author_name
'Philippot, E'
'Armand, P'
'Yot, P'
'Cambon, O'
'Goiffon, A'
'McIntyre, G J'
'Bordet, P'
_publ_section_title
;
Neutron and x-ray structure refinements between 15 and 1083 K of
piezoelectric gallium arsenate, Ga As O4: temperature and pressure
behavior compared with other $-alpha-quartz materials
;
_journal_coden_ASTM JSSCBI
_journal_name_full 'Journal of Solid State Chemistry'
_journal_page_first 114
_journal_page_last 123
_journal_paper_doi 10.1006/jssc.1999.8316
_journal_volume 146
_journal_year 1999
_chemical_formula_structural 'Ga (As O4)'
_chemical_formula_sum 'As Ga O4'
_chemical_name_systematic 'Gallium arsenate(V)'
_space_group_IT_number 152
_symmetry_cell_setting trigonal
_symmetry_Int_Tables_number 152
_symmetry_space_group_name_Hall 'P 31 2"'
_symmetry_space_group_name_H-M 'P 31 2 1'
_cell_angle_alpha 90
_cell_angle_beta 90
_cell_angle_gamma 120
_cell_formula_units_Z 3
_cell_length_a 5.059(1)
_cell_length_b 5.059(1)
_cell_length_c 11.424(3)
_cell_volume 253.2
_refine_ls_R_factor_all 0.044
_cod_database_code 1009010
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
-y,x-y,1/3+z
y-x,-x,2/3+z
y,x,-z
-x,y-x,1/3-z
x-y,-y,2/3-z
loop_
_atom_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_12
_atom_site_aniso_U_13
_atom_site_aniso_U_22
_atom_site_aniso_U_23
_atom_site_aniso_U_33
Ga1 0.03(1) 0. 0. 0.03(1) -0.0030(7) 0.029(7)
As1 0.0334(9) 0. 0. 0.025(1) -0.0004(6) 0.0264(6)
O1 0.081(8) 0.053(6) 0.013(3) 0.052(5) 0.017(3) 0.045(6)
O2 0.068(7) 0.039(5) -0.015(3) 0.051(5) -0.015(3) 0.045(3)
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_symmetry_multiplicity
_atom_site_Wyckoff_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
_atom_site_attached_hydrogens
_atom_site_calc_flag
Ga1 Ga3+ 3 a 0.4557(4) 0. 0.3333 1. 0 d
As1 As5+ 3 b 0.4554(4) 0. 0.8333 1. 0 d
O1 O2- 6 c 0.403(2) 0.311(2) 0.3856(4) 1. 0 d
O2 O2- 6 c 0.404(2) 0.286(2) 0.8745(5) 1. 0 d
loop_
_atom_type_symbol
_atom_type_oxidation_number
Ga3+ 3.000
As5+ 5.000
O2- -2.000
|
1009011.cif | #------------------------------------------------------------------------------
#$Date: 2015-01-27 21:58:39 +0200 (Tue, 27 Jan 2015) $
#$Revision: 130149 $
#$URL: svn://www.crystallography.net/cod/cif/1/00/90/1009011.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_1009011
loop_
_publ_author_name
'Pshirkov, J S'
'Kazakov, S M'
'Bougerol-Chaillout, C'
'Bordet, P'
'Capponi, J J'
'Putilin, S N'
'Antipov, E V'
_publ_section_title
;
A new layered bismuthate (Sr,K)3 Bi2 O7: synthesis and crystal structure
;
_journal_coden_ASTM JSSCBI
_journal_name_full 'Journal of Solid State Chemistry'
_journal_page_first 405
_journal_page_last 408
_journal_paper_doi 10.1006/jssc.1999.8181
_journal_volume 144
_journal_year 1999
_chemical_formula_structural 'Sr (Sr0.6 K1.4) (Bi2 O7)'
_chemical_formula_sum 'Bi2 K1.4 O7 Sr1.6'
_chemical_name_systematic
;
Strontium potassium dibismuthate (1.6/1.4/1)
;
_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 4.1549(1)
_cell_length_b 4.1549(1)
_cell_length_c 21.82729(60)
_cell_volume 376.8
_refine_ls_R_factor_all 0.033
_cod_database_code 1009011
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+ 2 b 0. 0. 0.5 1. 0 d
Sr2 Sr2+ 4 e 0. 0. 0.3066(3) 0.30(1) 0 d
K1 K1+ 4 e 0. 0. 0.3066(3) 0.70(1) 0 d
Bi1 Bi5+ 4 e 0. 0. 0.0987(1) 1. 0 d
O1 O2- 2 a 0. 0. 0. 1. 0 d
O2 O2- 8 g 0. 0.5 0.0850(7) 1. 0 d
O3 O2- 4 e 0. 0. 0.193(1) 1. 0 d
loop_
_atom_type_symbol
_atom_type_oxidation_number
Sr2+ 2.000
K1+ 1.000
Bi5+ 4.700
O2- -2.000
|
1009012.cif | #------------------------------------------------------------------------------
#$Date: 2015-01-27 21:58:39 +0200 (Tue, 27 Jan 2015) $
#$Revision: 130149 $
#$URL: svn://www.crystallography.net/cod/cif/1/00/90/1009012.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_1009012
loop_
_publ_author_name
'Smith, P L'
'Ortega, R'
'Brennan, B'
_publ_section_title
;
Pseudo-C11b phase formation of titanium disilicide during the C49 to
C54 transition
;
_journal_coden_ASTM MRSPDH
_journal_name_full
;
Materials Research Society Symposia Proceedings
;
_journal_page_first 605
_journal_page_last 610
_journal_paper_doi 10.1557/PROC-481-605
_journal_volume 481
_journal_year 1998
_chemical_formula_structural 'Ti Si2'
_chemical_formula_sum 'Si2 Ti'
_chemical_name_systematic 'Titanium silicide (1/2) - pseudo-C11b'
_space_group_IT_number 69
_symmetry_cell_setting orthorhombic
_symmetry_Int_Tables_number 69
_symmetry_space_group_name_Hall '-F 2 2'
_symmetry_space_group_name_H-M 'F m m m'
_cell_angle_alpha 90
_cell_angle_beta 90
_cell_angle_gamma 90
_cell_formula_units_Z 4
_cell_length_a 4.428
_cell_length_b 4.779
_cell_length_c 9.078
_cell_volume 192.1
_cod_database_code 1009012
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
x,-y,-z
-x,y,-z
-x,-y,z
-x,-y,-z
-x,y,z
x,-y,z
x,y,-z
x,1/2+y,1/2+z
1/2+x,y,1/2+z
1/2+x,1/2+y,z
x,1/2-y,1/2-z
1/2+x,-y,1/2-z
1/2+x,1/2-y,-z
-x,1/2+y,1/2-z
1/2-x,y,1/2-z
1/2-x,1/2+y,-z
-x,1/2-y,1/2+z
1/2-x,-y,1/2+z
1/2-x,1/2-y,z
-x,1/2-y,1/2-z
1/2-x,-y,1/2-z
1/2-x,1/2-y,-z
-x,1/2+y,1/2+z
1/2-x,y,1/2+z
1/2-x,1/2+y,z
x,1/2-y,1/2+z
1/2+x,-y,1/2+z
1/2+x,1/2-y,z
x,1/2+y,1/2-z
1/2+x,y,1/2-z
1/2+x,1/2+y,-z
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_symmetry_multiplicity
_atom_site_Wyckoff_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
_atom_site_attached_hydrogens
_atom_site_calc_flag
Ti1 Ti0 4 a 0. 0. 0. 1. 0 d
Si1 Si0 8 i 0. 0. 0.322 1. 0 d
loop_
_atom_type_symbol
_atom_type_oxidation_number
Ti0 0.000
Si0 0.000
|
1009013.cif | #------------------------------------------------------------------------------
#$Date: 2017-10-13 02:32:00 +0300 (Fri, 13 Oct 2017) $
#$Revision: 201954 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/00/90/1009013.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_1009013
loop_
_publ_author_name
'Baldinozzi, G.'
'Berar, J.-F.'
'Calvarin, G.'
_publ_section_title
;
Rietveld refinement of two-phase Zr-doped Y~2~O~3~
;
_journal_coden_ASTM MSFOEP
_journal_name_full 'Materials Science Forum'
_journal_page_first 680
_journal_page_last 685
_journal_paper_doi 10.4028/www.scientific.net/MSF.278-281.680
_journal_volume 278-281
_journal_year 1998
_chemical_formula_structural 'Y2 O3'
_chemical_formula_sum 'O3 Y2'
_chemical_name_systematic 'Yttrium oxide'
_space_group_IT_number 206
_symmetry_cell_setting cubic
_symmetry_Int_Tables_number 206
_symmetry_space_group_name_Hall '-I 2b 2c 3'
_symmetry_space_group_name_H-M 'I a -3'
_cell_angle_alpha 90
_cell_angle_beta 90
_cell_angle_gamma 90
_cell_formula_units_Z 16
_cell_length_a 10.6056(3)
_cell_length_b 10.6056(3)
_cell_length_c 10.6056(3)
_cell_volume 1192.9
_refine_ls_R_factor_all 0.011
_cod_database_code 1009013
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
x,-y,1/2-z
1/2-x,y,-z
-x,1/2-y,z
y,z,x
-y,1/2-z,x
y,-z,1/2-x
1/2-y,z,-x
z,x,y
1/2-z,x,-y
-z,1/2-x,y
z,-x,1/2-y
-x,-y,-z
-x,y,1/2+z
1/2+x,-y,z
x,1/2+y,-z
-y,-z,-x
y,1/2+z,-x
-y,z,1/2+x
1/2+y,-z,x
-z,-x,-y
1/2+z,-x,y
z,1/2+x,-y
-z,x,1/2+y
1/2+x,1/2+y,1/2+z
1/2+x,1/2-y,-z
-x,1/2+y,1/2-z
1/2-x,-y,1/2+z
1/2+y,1/2+z,1/2+x
1/2-y,-z,1/2+x
1/2+y,1/2-z,-x
-y,1/2+z,1/2-x
1/2+z,1/2+x,1/2+y
-z,1/2+x,1/2-y
1/2-z,-x,1/2+y
1/2+z,1/2-x,-y
1/2-x,1/2-y,1/2-z
1/2-x,1/2+y,z
x,1/2-y,1/2+z
1/2+x,y,1/2-z
1/2-y,1/2-z,1/2-x
1/2+y,z,1/2-x
1/2-y,1/2+z,x
y,1/2-z,1/2+x
1/2-z,1/2-x,1/2-y
z,1/2-x,1/2+y
1/2+z,x,1/2-y
1/2-z,1/2+x,y
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_symmetry_multiplicity
_atom_site_Wyckoff_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
_atom_site_attached_hydrogens
_atom_site_calc_flag
Y1 Y3+ 24 d 0.96742(5) 0. 0.25 1. 0 d
Y2 Y3+ 8 b 0.25 0.25 0.25 1. 0 d
O1 O2- 48 e 0.39072(7) 0.15190(7) 0.38016(6) 1. 0 d
loop_
_atom_type_symbol
_atom_type_oxidation_number
Y3+ 3.000
O2- -2.000
loop_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 ChemSpider 140159
|
1009014.cif | #------------------------------------------------------------------------------
#$Date: 2017-10-16 01:16:12 +0300 (Mon, 16 Oct 2017) $
#$Revision: 202026 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/00/90/1009014.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_1009014
loop_
_publ_author_name
'Baldinozzi, G.'
'Berar, J.-F.'
'Calvarin, G.'
_publ_section_title
;
Rietveld refinement of two-phase Zr-doped Y~2~O~3~
;
_journal_coden_ASTM MSFOEP
_journal_name_full 'Materials Science Forum'
_journal_page_first 680
_journal_page_last 685
_journal_paper_doi 10.4028/www.scientific.net/MSF.278-281.680
_journal_volume 278-281
_journal_year 1998
_chemical_formula_structural 'Y2 O3'
_chemical_formula_sum 'O3 Y2'
_chemical_name_systematic 'Yttrium oxide'
_space_group_IT_number 206
_symmetry_cell_setting cubic
_symmetry_Int_Tables_number 206
_symmetry_space_group_name_Hall '-I 2b 2c 3'
_symmetry_space_group_name_H-M 'I a -3'
_cell_angle_alpha 90
_cell_angle_beta 90
_cell_angle_gamma 90
_cell_formula_units_Z 16
_cell_length_a 10.5961(3)
_cell_length_b 10.5961(3)
_cell_length_c 10.5961(3)
_cell_volume 1189.7
_refine_ls_R_factor_all 0.011
_cod_database_code 1009014
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
x,-y,1/2-z
1/2-x,y,-z
-x,1/2-y,z
y,z,x
-y,1/2-z,x
y,-z,1/2-x
1/2-y,z,-x
z,x,y
1/2-z,x,-y
-z,1/2-x,y
z,-x,1/2-y
-x,-y,-z
-x,y,1/2+z
1/2+x,-y,z
x,1/2+y,-z
-y,-z,-x
y,1/2+z,-x
-y,z,1/2+x
1/2+y,-z,x
-z,-x,-y
1/2+z,-x,y
z,1/2+x,-y
-z,x,1/2+y
1/2+x,1/2+y,1/2+z
1/2+x,1/2-y,-z
-x,1/2+y,1/2-z
1/2-x,-y,1/2+z
1/2+y,1/2+z,1/2+x
1/2-y,-z,1/2+x
1/2+y,1/2-z,-x
-y,1/2+z,1/2-x
1/2+z,1/2+x,1/2+y
-z,1/2+x,1/2-y
1/2-z,-x,1/2+y
1/2+z,1/2-x,-y
1/2-x,1/2-y,1/2-z
1/2-x,1/2+y,z
x,1/2-y,1/2+z
1/2+x,y,1/2-z
1/2-y,1/2-z,1/2-x
1/2+y,z,1/2-x
1/2-y,1/2+z,x
y,1/2-z,1/2+x
1/2-z,1/2-x,1/2-y
z,1/2-x,1/2+y
1/2+z,x,1/2-y
1/2-z,1/2+x,y
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_symmetry_multiplicity
_atom_site_Wyckoff_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
_atom_site_attached_hydrogens
_atom_site_calc_flag
Y1 Y3+ 24 d 0.96739(5) 0. 0.25 1. 0 d
Y2 Y3+ 8 b 0.25 0.25 0.25 1. 0 d
O1 O2- 48 e 0.39075(7) 0.15189(7) 0.38012(6) 1. 0 d
loop_
_atom_type_symbol
_atom_type_oxidation_number
Y3+ 3.000
O2- -2.000
loop_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 ChemSpider 140159
2 AMCSD 0016876
|
1009015.cif | #------------------------------------------------------------------------------
#$Date: 2017-10-13 02:32:00 +0300 (Fri, 13 Oct 2017) $
#$Revision: 201954 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/00/90/1009015.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_1009015
loop_
_publ_author_name
'Baldinozzi, G.'
'Berar, J.-F.'
'Calvarin, G.'
_publ_section_title
;
Rietveld refinement of two-phase Zr-doped Y~2~O~3~
;
_journal_coden_ASTM MSFOEP
_journal_name_full 'Materials Science Forum'
_journal_page_first 680
_journal_page_last 685
_journal_paper_doi 10.4028/www.scientific.net/MSF.278-281.680
_journal_volume 278-281
_journal_year 1998
_chemical_formula_analytical '(Y2 O3)0.9 (Y Zr O3)0.1'
_chemical_formula_structural 'Y2 O3'
_chemical_formula_sum 'O3 Y2'
_chemical_name_systematic 'Yttrium oxide'
_space_group_IT_number 206
_symmetry_cell_setting cubic
_symmetry_Int_Tables_number 206
_symmetry_space_group_name_Hall '-I 2b 2c 3'
_symmetry_space_group_name_H-M 'I a -3'
_cell_angle_alpha 90
_cell_angle_beta 90
_cell_angle_gamma 90
_cell_formula_units_Z 16
_cell_length_a 10.5957(3)
_cell_length_b 10.5957(3)
_cell_length_c 10.5957(3)
_cell_volume 1189.6
_refine_ls_R_factor_all 0.024
_cod_database_code 1009015
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
x,-y,1/2-z
1/2-x,y,-z
-x,1/2-y,z
y,z,x
-y,1/2-z,x
y,-z,1/2-x
1/2-y,z,-x
z,x,y
1/2-z,x,-y
-z,1/2-x,y
z,-x,1/2-y
-x,-y,-z
-x,y,1/2+z
1/2+x,-y,z
x,1/2+y,-z
-y,-z,-x
y,1/2+z,-x
-y,z,1/2+x
1/2+y,-z,x
-z,-x,-y
1/2+z,-x,y
z,1/2+x,-y
-z,x,1/2+y
1/2+x,1/2+y,1/2+z
1/2+x,1/2-y,-z
-x,1/2+y,1/2-z
1/2-x,-y,1/2+z
1/2+y,1/2+z,1/2+x
1/2-y,-z,1/2+x
1/2+y,1/2-z,-x
-y,1/2+z,1/2-x
1/2+z,1/2+x,1/2+y
-z,1/2+x,1/2-y
1/2-z,-x,1/2+y
1/2+z,1/2-x,-y
1/2-x,1/2-y,1/2-z
1/2-x,1/2+y,z
x,1/2-y,1/2+z
1/2+x,y,1/2-z
1/2-y,1/2-z,1/2-x
1/2+y,z,1/2-x
1/2-y,1/2+z,x
y,1/2-z,1/2+x
1/2-z,1/2-x,1/2-y
z,1/2-x,1/2+y
1/2+z,x,1/2-y
1/2-z,1/2+x,y
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_symmetry_multiplicity
_atom_site_Wyckoff_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
_atom_site_attached_hydrogens
_atom_site_calc_flag
Y1 Y3+ 24 d 0.96832(4) 0. 0.25 1. 0 d
Y2 Y3+ 8 b 0.25 0.25 0.25 1. 0 d
O1 O2- 48 e 0.39056(8) 0.15163(8) 0.38041(8) 1. 0 d
loop_
_atom_type_symbol
_atom_type_oxidation_number
Y3+ 3.000
O2- -2.000
loop_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 ChemSpider 140159
|
1009016.cif | #------------------------------------------------------------------------------
#$Date: 2023-04-06 15:31:51 +0300 (Thu, 06 Apr 2023) $
#$Revision: 282478 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/00/90/1009016.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_1009016
loop_
_publ_author_name
'Baldinozzi, G.'
'Berar, J.-F.'
'Calvarin, G.'
_publ_section_title
;
Rietveld refinement of two-phase Zr-doped Y~2~O~3~
;
_journal_coden_ASTM MSFOEP
_journal_name_full 'Materials Science Forum'
_journal_page_first 680
_journal_page_last 685
_journal_paper_doi 10.4028/www.scientific.net/MSF.278-281.680
_journal_volume 278-281
_journal_year 1998
_chemical_formula_analytical '(Y2 O3)0.9 (Y Zr O3)0.1'
_chemical_formula_structural 'Y Zr O3'
_chemical_formula_sum 'O3 Y Zr'
_chemical_name_systematic 'Yttrium zirconium oxide (1/1/3)'
_space_group_IT_number 206
_symmetry_cell_setting cubic
_symmetry_Int_Tables_number 206
_symmetry_space_group_name_Hall '-I 2b 2c 3'
_symmetry_space_group_name_H-M 'I a -3'
_cell_angle_alpha 90
_cell_angle_beta 90
_cell_angle_gamma 90
_cell_formula_units_Z 16
_cell_length_a 10.5392(11)
_cell_length_b 10.5392(11)
_cell_length_c 10.5392(11)
_cell_volume 1170.6
_database_code_amcsd 0016878
_refine_ls_R_factor_all 0.024
_cod_database_code 1009016
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
x,-y,1/2-z
1/2-x,y,-z
-x,1/2-y,z
y,z,x
-y,1/2-z,x
y,-z,1/2-x
1/2-y,z,-x
z,x,y
1/2-z,x,-y
-z,1/2-x,y
z,-x,1/2-y
-x,-y,-z
-x,y,1/2+z
1/2+x,-y,z
x,1/2+y,-z
-y,-z,-x
y,1/2+z,-x
-y,z,1/2+x
1/2+y,-z,x
-z,-x,-y
1/2+z,-x,y
z,1/2+x,-y
-z,x,1/2+y
1/2+x,1/2+y,1/2+z
1/2+x,1/2-y,-z
-x,1/2+y,1/2-z
1/2-x,-y,1/2+z
1/2+y,1/2+z,1/2+x
1/2-y,-z,1/2+x
1/2+y,1/2-z,-x
-y,1/2+z,1/2-x
1/2+z,1/2+x,1/2+y
-z,1/2+x,1/2-y
1/2-z,-x,1/2+y
1/2+z,1/2-x,-y
1/2-x,1/2-y,1/2-z
1/2-x,1/2+y,z
x,1/2-y,1/2+z
1/2+x,y,1/2-z
1/2-y,1/2-z,1/2-x
1/2+y,z,1/2-x
1/2-y,1/2+z,x
y,1/2-z,1/2+x
1/2-z,1/2-x,1/2-y
z,1/2-x,1/2+y
1/2+z,x,1/2-y
1/2-z,1/2+x,y
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_symmetry_multiplicity
_atom_site_Wyckoff_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
_atom_site_attached_hydrogens
_atom_site_calc_flag
Y1 Y0 24 d -0.0214(6) 0. 0.25 0.667 0 d
Zr1 Zr0 24 d -0.0214(6) 0. 0.25 0.333 0 d
Zr2 Zr0 8 b 0.25 0.25 0.25 1. 0 d
O1 O0 48 e 0.3814(10) 0.1494(8) 0.3795(10) 1. 0 d
loop_
_atom_type_symbol
_atom_type_oxidation_number
Y0 0.000
Zr0 0.000
O0 0.000
loop_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 AMCSD 0016878
|
1009017.cif | #------------------------------------------------------------------------------
#$Date: 2023-03-26 22:37:31 +0300 (Sun, 26 Mar 2023) $
#$Revision: 282072 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/00/90/1009017.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_1009017
loop_
_publ_author_name
'Baldinozzi, G.'
'Berar, J.-F.'
'Calvarin, G.'
_publ_section_title
;
Rietveld refinement of two-phase Zr-doped Y~2~O~3~
;
_journal_coden_ASTM MSFOEP
_journal_name_full 'Materials Science Forum'
_journal_page_first 680
_journal_page_last 685
_journal_paper_doi 10.4028/www.scientific.net/MSF.278-281.680
_journal_volume 278-281
_journal_year 1998
_chemical_formula_analytical '(Y2 O3)0.9 (Y Zr O3)0.1'
_chemical_formula_structural 'Y2 O3'
_chemical_formula_sum 'O3 Y2'
_chemical_name_systematic 'Yttrium oxide'
_space_group_IT_number 206
_symmetry_cell_setting cubic
_symmetry_Int_Tables_number 206
_symmetry_space_group_name_Hall '-I 2b 2c 3'
_symmetry_space_group_name_H-M 'I a -3'
_cell_angle_alpha 90
_cell_angle_beta 90
_cell_angle_gamma 90
_cell_formula_units_Z 16
_cell_length_a 10.5818(7)
_cell_length_b 10.5818(7)
_cell_length_c 10.5818(7)
_cell_volume 1184.9
_refine_ls_R_factor_all 0.024
_cod_database_code 1009017
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
x,-y,1/2-z
1/2-x,y,-z
-x,1/2-y,z
y,z,x
-y,1/2-z,x
y,-z,1/2-x
1/2-y,z,-x
z,x,y
1/2-z,x,-y
-z,1/2-x,y
z,-x,1/2-y
-x,-y,-z
-x,y,1/2+z
1/2+x,-y,z
x,1/2+y,-z
-y,-z,-x
y,1/2+z,-x
-y,z,1/2+x
1/2+y,-z,x
-z,-x,-y
1/2+z,-x,y
z,1/2+x,-y
-z,x,1/2+y
1/2+x,1/2+y,1/2+z
1/2+x,1/2-y,-z
-x,1/2+y,1/2-z
1/2-x,-y,1/2+z
1/2+y,1/2+z,1/2+x
1/2-y,-z,1/2+x
1/2+y,1/2-z,-x
-y,1/2+z,1/2-x
1/2+z,1/2+x,1/2+y
-z,1/2+x,1/2-y
1/2-z,-x,1/2+y
1/2+z,1/2-x,-y
1/2-x,1/2-y,1/2-z
1/2-x,1/2+y,z
x,1/2-y,1/2+z
1/2+x,y,1/2-z
1/2-y,1/2-z,1/2-x
1/2+y,z,1/2-x
1/2-y,1/2+z,x
y,1/2-z,1/2+x
1/2-z,1/2-x,1/2-y
z,1/2-x,1/2+y
1/2+z,x,1/2-y
1/2-z,1/2+x,y
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_symmetry_multiplicity
_atom_site_Wyckoff_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
_atom_site_attached_hydrogens
_atom_site_calc_flag
Y1 Y3+ 24 d 0.96808(6) 0. 0.25 1. 0 d
Y2 Y3+ 8 b 0.25 0.25 0.25 1. 0 d
O1 O2- 48 e 0.39035(9) 0.15145(9) 0.38037(8) 1. 0 d
loop_
_atom_type_symbol
_atom_type_oxidation_number
Y3+ 3.000
O2- -2.000
loop_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 ChemSpider 140159
2 AMCSD 0016879
|
1009018.cif | #------------------------------------------------------------------------------
#$Date: 2023-04-06 15:31:51 +0300 (Thu, 06 Apr 2023) $
#$Revision: 282478 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/00/90/1009018.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_1009018
loop_
_publ_author_name
'Baldinozzi, G.'
'Berar, J.-F.'
'Calvarin, G.'
_publ_section_title
;
Rietveld refinement of two-phase Zr-doped Y~2~O~3~
;
_journal_coden_ASTM MSFOEP
_journal_name_full 'Materials Science Forum'
_journal_page_first 680
_journal_page_last 685
_journal_paper_doi 10.4028/www.scientific.net/MSF.278-281.680
_journal_volume 278-281
_journal_year 1998
_chemical_formula_analytical '(Y2 O3)0.9 (Y Zr O3)0.1'
_chemical_formula_structural 'Y Zr O3'
_chemical_formula_sum 'O3 Y Zr'
_chemical_name_systematic 'Yttrium zirconium oxide (1/1/3)'
_space_group_IT_number 206
_symmetry_cell_setting cubic
_symmetry_Int_Tables_number 206
_symmetry_space_group_name_Hall '-I 2b 2c 3'
_symmetry_space_group_name_H-M 'I a -3'
_cell_angle_alpha 90
_cell_angle_beta 90
_cell_angle_gamma 90
_cell_formula_units_Z 16
_cell_length_a 10.515(2)
_cell_length_b 10.515(2)
_cell_length_c 10.515(2)
_cell_volume 1162.6
_database_code_amcsd 0016880
_refine_ls_R_factor_all 0.024
_cod_database_code 1009018
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
x,-y,1/2-z
1/2-x,y,-z
-x,1/2-y,z
y,z,x
-y,1/2-z,x
y,-z,1/2-x
1/2-y,z,-x
z,x,y
1/2-z,x,-y
-z,1/2-x,y
z,-x,1/2-y
-x,-y,-z
-x,y,1/2+z
1/2+x,-y,z
x,1/2+y,-z
-y,-z,-x
y,1/2+z,-x
-y,z,1/2+x
1/2+y,-z,x
-z,-x,-y
1/2+z,-x,y
z,1/2+x,-y
-z,x,1/2+y
1/2+x,1/2+y,1/2+z
1/2+x,1/2-y,-z
-x,1/2+y,1/2-z
1/2-x,-y,1/2+z
1/2+y,1/2+z,1/2+x
1/2-y,-z,1/2+x
1/2+y,1/2-z,-x
-y,1/2+z,1/2-x
1/2+z,1/2+x,1/2+y
-z,1/2+x,1/2-y
1/2-z,-x,1/2+y
1/2+z,1/2-x,-y
1/2-x,1/2-y,1/2-z
1/2-x,1/2+y,z
x,1/2-y,1/2+z
1/2+x,y,1/2-z
1/2-y,1/2-z,1/2-x
1/2+y,z,1/2-x
1/2-y,1/2+z,x
y,1/2-z,1/2+x
1/2-z,1/2-x,1/2-y
z,1/2-x,1/2+y
1/2+z,x,1/2-y
1/2-z,1/2+x,y
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_symmetry_multiplicity
_atom_site_Wyckoff_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
_atom_site_attached_hydrogens
_atom_site_calc_flag
Y1 Y0 24 d -0.018(1) 0. 0.25 0.667 0 d
Zr1 Zr0 24 d -0.018(1) 0. 0.25 0.333 0 d
Zr2 Zr0 8 b 0.25 0.25 0.25 1. 0 d
O1 O0 48 e 0.379(2) 0.149(1) 0.381(2) 1. 0 d
loop_
_atom_type_symbol
_atom_type_oxidation_number
Y0 0.000
Zr0 0.000
O0 0.000
loop_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 AMCSD 0016880
|
1009019.cif | #------------------------------------------------------------------------------
#$Date: 2022-09-25 22:10:12 +0300 (Sun, 25 Sep 2022) $
#$Revision: 278158 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/00/90/1009019.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_1009019
loop_
_publ_author_name
'Rouault, M A'
'Herpin, P'
'Fruchart, M R'
_publ_section_title
;
Etude cristallographique des carbures Cr7 C3 et Mn7 C3
;
_journal_coden_ASTM ANCPAC
_journal_name_full 'Annales de Chimie (Paris) (Vol=Year)'
_journal_page_first 461
_journal_page_last 470
_journal_volume 5
_journal_year 1970
_chemical_formula_structural 'Cr7 C3'
_chemical_formula_sum 'C3 Cr7'
_chemical_name_systematic 'Chromium carbide (7/3)'
_space_group_IT_number 62
_symmetry_cell_setting orthorhombic
_symmetry_Int_Tables_number 62
_symmetry_space_group_name_Hall '-P 2n 2a'
_symmetry_space_group_name_H-M 'P m c n'
_cell_angle_alpha 90
_cell_angle_beta 90
_cell_angle_gamma 90
_cell_formula_units_Z 4
_cell_length_a 7.01
_cell_length_b 12.142
_cell_length_c 4.526
_cell_volume 385.2
_refine_ls_R_factor_all 0.1
_cod_original_formula_sum 'Cr7 C3'
_cod_database_code 1009019
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
1/2-x,1/2-y,1/2+z
1/2+x,-y,-z
-x,1/2+y,1/2-z
-x,-y,-z
1/2+x,1/2+y,1/2-z
1/2-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
Cr1 Cr0 8 d 0.064(2) 0.811(9) 0.056(5) 1. 0 d
Cr2 Cr0 4 c 0.25 0.626(1) 0.057(9) 1. 0 d
Cr3 Cr0 4 c 0.25 0.206(3) 0.250(1) 1. 0 d
Cr4 Cr0 4 c 0.25 0.416(5) 0.261(9) 1. 0 d
Cr5 Cr0 8 d 0.065(7) 0.021(8) 0.250(9) 1. 0 d
C1 C0 4 c 0.25 0.562(9) 0.459(4) 1. 0 d
C2 C0 8 d 0.029(1) 0.342(8) 0.028(8) 1. 0 d
loop_
_atom_type_symbol
_atom_type_oxidation_number
Cr0 0.000
C0 0.000
|
1009020.cif | #------------------------------------------------------------------------------
#$Date: 2016-02-14 16:26:36 +0200 (Sun, 14 Feb 2016) $
#$Revision: 176435 $
#$URL: svn://www.crystallography.net/cod/cif/1/00/90/1009020.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_1009020
loop_
_publ_author_name
'Kren, E'
'Kadar, G'
'Barberon, M'
'Fruchart, R'
_publ_section_title
;
Neutron diffraction study of the hexagonal nitrides Mn3 Rh N0.2 and Mn3
Pt N0.25
;
_journal_coden_ASTM IJMNAE
_journal_name_full 'International Journal of Magnetism'
_journal_page_first 341
_journal_page_last 344
_journal_volume 1
_journal_year 1971
_chemical_formula_structural 'Mn3 Rh N0.2'
_chemical_formula_sum 'Mn3 N0.2 Rh'
_chemical_name_systematic 'Manganese rhodium nitride (3/1/0.2)'
_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 5.45
_cell_length_b 5.45
_cell_length_c 4.45
_cell_volume 114.5
_cod_original_formula_sum 'Mn3 N.2 Rh'
_cod_database_code 1009020
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
-y,x-y,z
y-x,-x,z
-y,-x,z
y-x,y,z
x,x-y,z
-x,-y,-z
y,y-x,-z
x-y,x,-z
y,x,-z
x-y,-y,-z
-x,y-x,-z
-x,-y,1/2+z
y,y-x,1/2+z
x-y,x,1/2+z
y,x,1/2+z
x-y,-y,1/2+z
-x,y-x,1/2+z
x,y,1/2-z
-y,x-y,1/2-z
y-x,-x,1/2-z
-y,-x,1/2-z
y-x,y,1/2-z
x,x-y,1/2-z
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_symmetry_multiplicity
_atom_site_Wyckoff_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
_atom_site_attached_hydrogens
_atom_site_calc_flag
Mn1 Mn0 6 h 0.8333 0.6667 0.25 1. 0 d
Rh1 Rh0 2 c 0.3333 0.6667 0.25 1. 0 d
N1 N0 2 a 0. 0. 0. 0.2 0 d
loop_
_atom_type_symbol
_atom_type_oxidation_number
Mn0 0.000
Rh0 0.000
N0 0.000
|
1009021.cif | #------------------------------------------------------------------------------
#$Date: 2016-02-14 16:26:36 +0200 (Sun, 14 Feb 2016) $
#$Revision: 176435 $
#$URL: svn://www.crystallography.net/cod/cif/1/00/90/1009021.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_1009021
loop_
_publ_author_name
'Kren, E'
'Kadar, G'
'Barberon, M'
'Fruchart, R'
_publ_section_title
;
Neutron diffraction study of the hexagonal nitrides Mn3 Rh N0.2 and Mn3
Pt N0.25
;
_journal_coden_ASTM IJMNAE
_journal_name_full 'International Journal of Magnetism'
_journal_page_first 341
_journal_page_last 344
_journal_volume 1
_journal_year 1971
_chemical_formula_structural 'Mn3 Pt N0.25'
_chemical_formula_sum 'Mn3 N0.25 Pt'
_chemical_name_systematic 'Manganese platinum nitride (3/1/0.25)'
_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 5.5
_cell_length_b 5.5
_cell_length_c 4.5
_cell_volume 117.9
_cod_original_formula_sum 'Mn3 N.25 Pt'
_cod_database_code 1009021
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
-y,x-y,z
y-x,-x,z
-y,-x,z
y-x,y,z
x,x-y,z
-x,-y,-z
y,y-x,-z
x-y,x,-z
y,x,-z
x-y,-y,-z
-x,y-x,-z
-x,-y,1/2+z
y,y-x,1/2+z
x-y,x,1/2+z
y,x,1/2+z
x-y,-y,1/2+z
-x,y-x,1/2+z
x,y,1/2-z
-y,x-y,1/2-z
y-x,-x,1/2-z
-y,-x,1/2-z
y-x,y,1/2-z
x,x-y,1/2-z
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_symmetry_multiplicity
_atom_site_Wyckoff_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
_atom_site_attached_hydrogens
_atom_site_calc_flag
Mn1 Mn0 6 h 0.8333 0.6667 0.25 1. 0 d
Pt1 Pt0 2 c 0.3333 0.6667 0.25 1. 0 d
N1 N0 2 a 0. 0. 0. 0.25 0 d
loop_
_atom_type_symbol
_atom_type_oxidation_number
Mn0 0.000
Pt0 0.000
N0 0.000
|
1009022.cif | #------------------------------------------------------------------------------
#$Date: 2016-02-18 17:37:37 +0200 (Thu, 18 Feb 2016) $
#$Revision: 176729 $
#$URL: svn://www.crystallography.net/cod/cif/1/00/90/1009022.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/. The original data for this entry
# were provided by IUCr Journals, http://journals.iucr.org/.
#
# The file may be used within the scientific community so long as
# proper attribution is given to the journal article from which the
# data were obtained.
#
data_1009022
loop_
_publ_author_name
'L\'evy, David'
'Barbier, Jacques'
_publ_section_title
;
Normal and inverse garnets: Ca~3~Fe~2~Ge~3~O~12~, Ca~3~Y~2~Ge~3~O~12~
and Mg~3~Y~2~Ge~3~O~12~
;
_journal_issue 10
_journal_name_full 'Acta Crystallographica Section C'
_journal_page_first 1611
_journal_page_last 1614
_journal_paper_doi 10.1107/S0108270199007854
_journal_volume 55
_journal_year 1999
_chemical_formula_moiety 'Ca3 Fe2 Ge3 O12'
_chemical_formula_sum 'Ca3 Fe2 Ge3 O12'
_chemical_formula_weight 641.71
_chemical_name_common Garnet
_chemical_name_systematic
;
?
;
_space_group_IT_number 230
_symmetry_cell_setting cubic
_symmetry_space_group_name_Hall '-I 4bd 2c 3'
_symmetry_space_group_name_H-M 'I a -3 d'
_audit_creation_method SHELXL-97
_cell_angle_alpha 90.00
_cell_angle_beta 90.00
_cell_angle_gamma 90.00
_cell_formula_units_Z 8
_cell_length_a 12.321(9)
_cell_length_b 12.321(9)
_cell_length_c 12.321(9)
_cell_measurement_reflns_used 2873
_cell_measurement_temperature 300(2)
_cell_measurement_theta_max 36.34
_cell_measurement_theta_min 4.05
_cell_volume 1870(2)
_computing_cell_refinement 'SAINT (Siemens, 1996)'
_computing_data_collection 'SMART (Siemens, 1996)'
_computing_data_reduction SAINT
_computing_molecular_graphics 'XP in SHELXTL/PC (Sheldrick, 1990b)'
_computing_publication_material SHELXL97
_computing_structure_refinement 'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution 'SHELXS86 (Sheldrick, 1990a)'
_diffrn_ambient_temperature 300(2)
_diffrn_detector_area_resol_mean 819.2
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measurement_device
'Siemens SMART 1K CCD area detector + Siemens P4'
_diffrn_measurement_method 'area detector'
_diffrn_radiation_monochromator graphite
_diffrn_radiation_source 'fine-focus sealed tube'
_diffrn_radiation_type MoK\a
_diffrn_radiation_wavelength 0.71073
_diffrn_reflns_av_R_equivalents 0.050
_diffrn_reflns_av_sigmaI/netI 0.014
_diffrn_reflns_limit_h_max 12
_diffrn_reflns_limit_h_min -19
_diffrn_reflns_limit_k_max 20
_diffrn_reflns_limit_k_min -20
_diffrn_reflns_limit_l_max 20
_diffrn_reflns_limit_l_min -19
_diffrn_reflns_number 9916
_diffrn_reflns_theta_full 36.33
_diffrn_reflns_theta_max 36.33
_diffrn_reflns_theta_min 4.05
_diffrn_standards_decay_% 0
_exptl_absorpt_coefficient_mu 14.277
_exptl_absorpt_correction_T_max 0.259
_exptl_absorpt_correction_T_min 0.200
_exptl_absorpt_correction_type multi-scan
_exptl_absorpt_process_details '(Sheldrick, 1996)'
_exptl_crystal_colour brown
_exptl_crystal_density_diffrn 4.558
_exptl_crystal_density_meas ?
_exptl_crystal_density_method 'not measured'
_exptl_crystal_description prism
_exptl_crystal_F_000 2432
_exptl_crystal_size_max 0.12
_exptl_crystal_size_mid 0.12
_exptl_crystal_size_min 0.12
_refine_diff_density_max 0.708
_refine_diff_density_min -0.579
_refine_ls_extinction_coef 0.00095(10)
_refine_ls_extinction_method 'SHELXL97 (Sheldrick, 1997)'
_refine_ls_goodness_of_fit_ref 1.253
_refine_ls_hydrogen_treatment none
_refine_ls_matrix_type full
_refine_ls_number_parameters 18
_refine_ls_number_reflns 382
_refine_ls_number_restraints 0
_refine_ls_restrained_S_all 1.253
_refine_ls_R_factor_all 0.044
_refine_ls_R_factor_gt 0.030
_refine_ls_shift/su_max <0.001
_refine_ls_shift/su_mean 0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w = 1/[\s^2^(Fo^2^)+(0.0228P)^2^+9.5751P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme calc
_refine_ls_wR_factor_ref 0.068
_reflns_number_total 382
_cod_duplicate_entry 2009000
_cod_data_source_file br1247.cif
_cod_data_source_block Ca3Fe2Ge3O12
_cod_depositor_comments
;
The following automatic conversions were performed:
'_geom_bond_publ_flag' value 'NO' changed to 'no' according to
/home/saulius/struct/CIF-dictionaries/cif_core.dic dictionary named
'cif_core.dic' version 2.4.2 from 2011-04-26 (12
times).
'_geom_angle_publ_flag' value 'NO' changed to 'no' according
to /home/saulius/struct/CIF-dictionaries/cif_core.dic dictionary
named 'cif_core.dic' version 2.4.2 from 2011-04-26 (153 times).
Automatic conversion script
Id: cif_fix_values 1715 2011-07-08 13:25:40Z adriana
The following automatic conversions were performed:
'_exptl_crystal_density_meas' value 'not measured' was changed to '?'
- the value is perceived as not measured.
Automatic conversion script
Id: cif_fix_values 3008 2015-01-20 13:52:24Z robertas
;
_cod_original_sg_symbol_H-M I_a_-3_d
_cod_database_code 1009022
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x+1/2, -y, z+1/2'
'-x, y+1/2, -z+1/2'
'x+1/2, -y+1/2, -z'
'z, x, y'
'z+1/2, -x+1/2, -y'
'-z+1/2, -x, y+1/2'
'-z, x+1/2, -y+1/2'
'y, z, x'
'-y, z+1/2, -x+1/2'
'y+1/2, -z+1/2, -x'
'-y+1/2, -z, x+1/2'
'y+3/4, x+1/4, -z+1/4'
'-y+3/4, -x+3/4, -z+3/4'
'y+1/4, -x+1/4, z+3/4'
'-y+1/4, x+3/4, z+1/4'
'x+3/4, z+1/4, -y+1/4'
'-x+1/4, z+3/4, y+1/4'
'-x+3/4, -z+3/4, -y+3/4'
'x+1/4, -z+1/4, y+3/4'
'z+3/4, y+1/4, -x+1/4'
'z+1/4, -y+1/4, x+3/4'
'-z+1/4, y+3/4, x+1/4'
'-z+3/4, -y+3/4, -x+3/4'
'x+1/2, y+1/2, z+1/2'
'-x+1, -y+1/2, z+1'
'-x+1/2, y+1, -z+1'
'x+1, -y+1, -z+1/2'
'z+1/2, x+1/2, y+1/2'
'z+1, -x+1, -y+1/2'
'-z+1, -x+1/2, y+1'
'-z+1/2, x+1, -y+1'
'y+1/2, z+1/2, x+1/2'
'-y+1/2, z+1, -x+1'
'y+1, -z+1, -x+1/2'
'-y+1, -z+1/2, x+1'
'y+5/4, x+3/4, -z+3/4'
'-y+5/4, -x+5/4, -z+5/4'
'y+3/4, -x+3/4, z+5/4'
'-y+3/4, x+5/4, z+3/4'
'x+5/4, z+3/4, -y+3/4'
'-x+3/4, z+5/4, y+3/4'
'-x+5/4, -z+5/4, -y+5/4'
'x+3/4, -z+3/4, y+5/4'
'z+5/4, y+3/4, -x+3/4'
'z+3/4, -y+3/4, x+5/4'
'-z+3/4, y+5/4, x+3/4'
'-z+5/4, -y+5/4, -x+5/4'
'-x, -y, -z'
'x-1/2, y, -z-1/2'
'x, -y-1/2, z-1/2'
'-x-1/2, y-1/2, z'
'-z, -x, -y'
'-z-1/2, x-1/2, y'
'z-1/2, x, -y-1/2'
'z, -x-1/2, y-1/2'
'-y, -z, -x'
'y, -z-1/2, x-1/2'
'-y-1/2, z-1/2, x'
'y-1/2, z, -x-1/2'
'-y-3/4, -x-1/4, z-1/4'
'y-3/4, x-3/4, z-3/4'
'-y-1/4, x-1/4, -z-3/4'
'y-1/4, -x-3/4, -z-1/4'
'-x-3/4, -z-1/4, y-1/4'
'x-1/4, -z-3/4, -y-1/4'
'x-3/4, z-3/4, y-3/4'
'-x-1/4, z-1/4, -y-3/4'
'-z-3/4, -y-1/4, x-1/4'
'-z-1/4, y-1/4, -x-3/4'
'z-1/4, -y-3/4, -x-1/4'
'z-3/4, y-3/4, x-3/4'
'-x+1/2, -y+1/2, -z+1/2'
'x, y+1/2, -z'
'x+1/2, -y, z'
'-x, y, z+1/2'
'-z+1/2, -x+1/2, -y+1/2'
'-z, x, y+1/2'
'z, x+1/2, -y'
'z+1/2, -x, y'
'-y+1/2, -z+1/2, -x+1/2'
'y+1/2, -z, x'
'-y, z, x+1/2'
'y, z+1/2, -x'
'-y-1/4, -x+1/4, z+1/4'
'y-1/4, x-1/4, z-1/4'
'-y+1/4, x+1/4, -z-1/4'
'y+1/4, -x-1/4, -z+1/4'
'-x-1/4, -z+1/4, y+1/4'
'x+1/4, -z-1/4, -y+1/4'
'x-1/4, z-1/4, y-1/4'
'-x+1/4, z+1/4, -y-1/4'
'-z-1/4, -y+1/4, x+1/4'
'-z+1/4, y+1/4, -x-1/4'
'z+1/4, -y-1/4, -x+1/4'
'z-1/4, y-1/4, x-1/4'
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_occupancy
_atom_site_type_symbol
Ge 0 0.25 0.375 0.00571(16) Uani d S 1 Ge
Fe 0 0 0 0.00611(19) Uani d S 1 Fe
Ca 0 0.25 0.125 0.00804(18) Uani d S 1 Ca
O -0.03415(14) 0.05099(14) 0.15172(14) 0.0076(3) Uani d . 1 O
loop_
_atom_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_22
_atom_site_aniso_U_33
_atom_site_aniso_U_12
_atom_site_aniso_U_13
_atom_site_aniso_U_23
Ge 0.00602(18) 0.00602(18) 0.0051(2) 0 0 0
Fe 0.00611(19) 0.00611(19) 0.00611(19) -0.00002(16) -0.00002(16) -0.00002(16)
Ca 0.0090(2) 0.0090(2) 0.0060(4) 0.0012(3) 0 0
O 0.0091(8) 0.0077(7) 0.0059(7) 0.0000(6) 0.0010(6) 0.0002(6)
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ca Ca 0.2262 0.3064 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Fe Fe 0.3463 0.8444 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ge Ge 0.1547 1.8001 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle
_geom_angle_publ_flag
O Ge O 58_566 48_444 113.72(6) no
O Ge O 58_566 21_455 113.72(6) no
O Ge O 48_444 21_455 101.26(12) no
O Ge O 58_566 83 101.26(12) no
O Ge O 48_444 83 113.72(6) no
O Ge O 21_455 83 113.72(6) no
O Ge Ca 58_566 51_566 50.63(6) no
O Ge Ca 48_444 51_566 129.37(6) no
O Ge Ca 21_455 51_566 129.37(6) no
O Ge Ca 83 51_566 50.63(6) no
O Ge Ca 58_566 . 129.37(6) no
O Ge Ca 48_444 . 50.63(6) no
O Ge Ca 21_455 . 50.63(6) no
O Ge Ca 83 . 129.37(6) no
Ca Ge Ca 51_566 . 180.0 no
O Fe O 5 9 88.26(7) no
O Fe O 5 . 88.26(7) no
O Fe O 9 . 88.26(7) no
O Fe O 5 57 91.74(7) no
O Fe O 9 57 180.00(4) no
O Fe O . 57 91.74(7) no
O Fe O 5 53 180.00(10) no
O Fe O 9 53 91.74(7) no
O Fe O . 53 91.74(7) no
O Fe O 57 53 88.26(7) no
O Fe O 5 49 91.74(7) no
O Fe O 9 49 91.74(7) no
O Fe O . 49 180.00(14) no
O Fe O 57 49 88.26(7) no
O Fe O 53 49 88.26(7) no
O Fe Ca 5 9 42.62(5) no
O Fe Ca 9 9 46.11(5) no
O Fe Ca . 9 92.71(5) no
O Fe Ca 57 9 133.89(5) no
O Fe Ca 53 9 137.38(5) no
O Fe Ca 49 9 87.29(5) no
O Fe Ca 5 5 46.11(5) no
O Fe Ca 9 5 92.71(5) no
O Fe Ca . 5 42.62(5) no
O Fe Ca 57 5 87.29(5) no
O Fe Ca 53 5 133.89(5) no
O Fe Ca 49 5 137.38(5) no
Ca Fe Ca 9 5 66.4 no
O Fe Ca 5 57 137.38(5) no
O Fe Ca 9 57 133.89(5) no
O Fe Ca . 57 87.29(5) no
O Fe Ca 57 57 46.11(5) no
O Fe Ca 53 57 42.62(5) no
O Fe Ca 49 57 92.71(5) no
Ca Fe Ca 9 57 180.0 no
Ca Fe Ca 5 57 113.6 no
O Fe Ca 5 . 92.71(5) no
O Fe Ca 9 . 42.62(5) no
O Fe Ca . . 46.11(5) no
O Fe Ca 57 . 137.38(5) no
O Fe Ca 53 . 87.29(5) no
O Fe Ca 49 . 133.89(5) no
Ca Fe Ca 9 . 66.4 no
Ca Fe Ca 5 . 66.4 no
Ca Fe Ca 57 . 113.6 no
O Fe Ca 5 53 133.89(5) no
O Fe Ca 9 53 87.29(5) no
O Fe Ca . 53 137.38(5) no
O Fe Ca 57 53 92.71(5) no
O Fe Ca 53 53 46.11(5) no
O Fe Ca 49 53 42.62(5) no
Ca Fe Ca 9 53 113.6 no
Ca Fe Ca 5 53 180.0 no
Ca Fe Ca 57 53 66.4 no
Ca Fe Ca . 53 113.6 no
O Fe Ca 5 49 87.29(5) no
O Fe Ca 9 49 137.38(5) no
O Fe Ca . 49 133.89(5) no
O Fe Ca 57 49 42.62(5) no
O Fe Ca 53 49 92.71(5) no
O Fe Ca 49 49 46.11(5) no
Ca Fe Ca 9 49 113.6 no
Ca Fe Ca 5 49 113.6 no
Ca Fe Ca 57 49 66.4 no
Ca Fe Ca . 49 180.0 no
Ca Fe Ca 53 49 66.4 no
O Ca O 48_444 9 114.03(9) no
O Ca O 48_444 21_455 69.65(8) no
O Ca O 9 21_455 160.13(8) no
O Ca O 48_444 36_454 160.13(8) no
O Ca O 9 36_454 69.65(8) no
O Ca O 21_455 36_454 114.03(9) no
O Ca O 48_444 38_444 69.91(8) no
O Ca O 9 38_444 73.76(7) no
O Ca O 21_455 38_444 123.98(4) no
O Ca O 36_454 38_444 93.69(5) no
O Ca O 48_444 26_454 93.69(5) no
O Ca O 9 26_454 123.98(4) no
O Ca O 21_455 26_454 73.76(7) no
O Ca O 36_454 26_454 69.91(8) no
O Ca O 38_444 26_454 71.91(8) no
O Ca O 48_444 . 73.76(7) no
O Ca O 9 . 69.91(8) no
O Ca O 21_455 . 93.69(5) no
O Ca O 36_454 . 123.98(4) no
O Ca O 38_444 . 110.17(8) no
O Ca O 26_454 . 164.93(8) no
O Ca O 48_444 13_455 123.98(4) no
O Ca O 9 13_455 93.69(5) no
O Ca O 21_455 13_455 69.91(8) no
O Ca O 36_454 13_455 73.76(7) no
O Ca O 38_444 13_455 164.93(8) no
O Ca O 26_454 13_455 110.17(8) no
O Ca O . 13_455 71.91(8) no
O Ca Ge 48_444 . 34.83(4) no
O Ca Ge 9 . 145.17(4) no
O Ca Ge 21_455 . 34.83(4) no
O Ca Ge 36_454 . 145.17(4) no
O Ca Ge 38_444 . 97.54(4) no
O Ca Ge 26_454 . 82.46(4) no
O Ca Ge . . 82.46(4) no
O Ca Ge 13_455 . 97.54(4) no
O Ca Ge 48_444 51_565 145.17(4) no
O Ca Ge 9 51_565 34.83(4) no
O Ca Ge 21_455 51_565 145.17(4) no
O Ca Ge 36_454 51_565 34.83(4) no
O Ca Ge 38_444 51_565 82.46(4) no
O Ca Ge 26_454 51_565 97.54(4) no
O Ca Ge . 51_565 97.54(4) no
O Ca Ge 13_455 51_565 82.46(4) no
Ge Ca Ge . 51_565 180.0 no
O Ca Fe 48_444 38_444 34.86(4) no
O Ca Fe 9 38_444 97.58(4) no
O Ca Fe 21_455 38_444 94.95(4) no
O Ca Fe 36_454 38_444 127.04(4) no
O Ca Fe 38_444 38_444 35.39(4) no
O Ca Fe 26_454 38_444 77.96(4) no
O Ca Fe . 38_444 95.24(4) no
O Ca Fe 13_455 38_444 158.84(4) no
Ge Ca Fe . 38_444 63.4 no
Ge Ca Fe 51_565 38_444 116.6 no
O Ca Fe 48_444 . 97.58(4) no
O Ca Fe 9 . 34.86(4) no
O Ca Fe 21_455 . 127.04(4) no
O Ca Fe 36_454 . 94.95(4) no
O Ca Fe 38_444 . 95.24(4) no
O Ca Fe 26_454 . 158.84(4) no
O Ca Fe . . 35.39(4) no
O Ca Fe 13_455 . 77.96(4) no
Ge Ca Fe . . 116.6 no
Ge Ca Fe 51_565 . 63.4 no
Fe Ca Fe 38_444 . 101.5 no
Ge O Fe 55_556 . 131.12(10) no
Ge O Ca 55_556 5 94.54(7) no
Fe O Ca . 5 102.52(7) no
Ge O Ca 55_556 . 122.97(8) no
Fe O Ca . . 98.50(7) no
Ca O Ca 5 . 100.71(6) no
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_2
_geom_bond_distance
_geom_bond_publ_flag
Ge O 58_566 1.765(2) n
Ge O 48_444 1.765(2) n
Ge O 21_455 1.765(2) n
Ge O 83 1.765(2) n
Ge Ca 51_566 3.080(2) no
Ge Ca . 3.080(2) no
Fe O 5 2.016(2) n
Fe O 9 2.016(2) n
Fe O . 2.016(2) n
Fe O 57 2.016(2) n
Fe O 53 2.016(2) n
Fe O 49 2.016(2) n
Fe Ca 9 3.444(3) no
Fe Ca 5 3.444(3) no
Fe Ca 57 3.444(3) no
Fe Ca . 3.444(3) no
Fe Ca 53 3.444(3) no
Fe Ca 49 3.444(3) no
Ca O 48_444 2.389(2) n
Ca O 9 2.389(2) n
Ca O 21_455 2.389(2) n
Ca O 36_454 2.389(2) n
Ca O 38_444 2.510(3) n
Ca O 26_454 2.510(3) n
Ca O . 2.510(3) n
Ca O 13_455 2.510(3) n
Ca Ge 51_565 3.080(2) no
Ca Fe 38_444 3.444(3) no
O Ge 55_556 1.765(2) no
O Ca 5 2.389(2) no
|
1009023.cif | #------------------------------------------------------------------------------
#$Date: 2016-02-18 17:37:37 +0200 (Thu, 18 Feb 2016) $
#$Revision: 176729 $
#$URL: svn://www.crystallography.net/cod/cif/1/00/90/1009023.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/. The original data for this entry
# were provided by IUCr Journals, http://journals.iucr.org/.
#
# The file may be used within the scientific community so long as
# proper attribution is given to the journal article from which the
# data were obtained.
#
data_1009023
loop_
_publ_author_name
'L\'evy, David'
'Barbier, Jacques'
_publ_section_title
;
Normal and inverse garnets: Ca~3~Fe~2~Ge~3~O~12~, Ca~3~Y~2~Ge~3~O~12~
and Mg~3~Y~2~Ge~3~O~12~
;
_journal_issue 10
_journal_name_full 'Acta Crystallographica Section C'
_journal_page_first 1611
_journal_page_last 1614
_journal_paper_doi 10.1107/S0108270199007854
_journal_volume 55
_journal_year 1999
_chemical_formula_moiety 'Ca3 Y2 Ge3 O12'
_chemical_formula_sum 'Ca3 Ge3 O12 Y2'
_chemical_formula_weight 707.83
_chemical_name_common Garnet
_chemical_name_systematic
;
?
;
_space_group_IT_number 230
_symmetry_cell_setting cubic
_symmetry_space_group_name_Hall '-I 4bd 2c 3'
_symmetry_space_group_name_H-M 'I a -3 d'
_audit_creation_method SHELXL-97
_cell_angle_alpha 90.00
_cell_angle_beta 90.00
_cell_angle_gamma 90.00
_cell_formula_units_Z 8
_cell_length_a 12.8059(8)
_cell_length_b 12.8059(8)
_cell_length_c 12.8059(8)
_cell_measurement_reflns_used 1467
_cell_measurement_temperature 299(2)
_cell_measurement_theta_max 28.83
_cell_measurement_theta_min 3.90
_cell_volume 2100.1(2)
_computing_cell_refinement 'SAINT (Siemens, 1996)'
_computing_data_collection 'SMART (Siemens, 1996)'
_computing_data_reduction SAINT
_computing_molecular_graphics 'XP in SHELXTL/PC (Sheldrick, 1990b)'
_computing_publication_material SHELXL97
_computing_structure_refinement 'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution 'SHELXS86 (Sheldrick, 1990a)'
_diffrn_ambient_temperature 299(2)
_diffrn_detector_area_resol_mean 819.2
_diffrn_measured_fraction_theta_full 0.992
_diffrn_measured_fraction_theta_max 0.992
_diffrn_measurement_device
'Siemens SMART 1K CCD area detector + Siemens P4'
_diffrn_measurement_method 'area detector'
_diffrn_radiation_monochromator graphite
_diffrn_radiation_source 'fine-focus sealed tube'
_diffrn_radiation_type MoK\a
_diffrn_radiation_wavelength 0.71073
_diffrn_reflns_av_R_equivalents 0.063
_diffrn_reflns_av_sigmaI/netI 0.023
_diffrn_reflns_limit_h_max 14
_diffrn_reflns_limit_h_min -16
_diffrn_reflns_limit_k_max 15
_diffrn_reflns_limit_k_min -16
_diffrn_reflns_limit_l_max 17
_diffrn_reflns_limit_l_min -9
_diffrn_reflns_number 4744
_diffrn_reflns_theta_full 28.83
_diffrn_reflns_theta_max 28.83
_diffrn_reflns_theta_min 3.90
_diffrn_standards_decay_% 0
_exptl_absorpt_coefficient_mu 20.952
_exptl_absorpt_correction_T_max 0.4871
_exptl_absorpt_correction_T_min 0.2886
_exptl_absorpt_correction_type multi-scan
_exptl_absorpt_process_details '(Sheldrick, 1996)'
_exptl_crystal_colour colourless
_exptl_crystal_density_diffrn 4.478
_exptl_crystal_density_meas ?
_exptl_crystal_density_method 'not measured'
_exptl_crystal_description prism
_exptl_crystal_F_000 2640
_exptl_crystal_size_max 0.05
_exptl_crystal_size_mid 0.04
_exptl_crystal_size_min 0.03
_refine_diff_density_max 0.887
_refine_diff_density_min -1.165
_refine_ls_extinction_coef 0.00066(11)
_refine_ls_extinction_method 'SHELXL97 (Sheldrick, 1997)'
_refine_ls_goodness_of_fit_ref 1.179
_refine_ls_hydrogen_treatment none
_refine_ls_matrix_type full
_refine_ls_number_parameters 18
_refine_ls_number_reflns 234
_refine_ls_number_restraints 0
_refine_ls_restrained_S_all 1.179
_refine_ls_R_factor_all 0.050
_refine_ls_R_factor_gt 0.031
_refine_ls_shift/su_max 0.001
_refine_ls_shift/su_mean 0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w = 1/[\s^2^(Fo^2^)+(0.0352P)^2^+22.9720P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme calc
_refine_ls_wR_factor_ref 0.087
_reflns_number_total 234
_cod_duplicate_entry 2009001
_cod_data_source_file br1247.cif
_cod_data_source_block Ca3Y2Ge3O12
_cod_depositor_comments
;
The following automatic conversions were performed:
'_geom_bond_publ_flag' value 'NO' changed to 'no' according to
/home/saulius/struct/CIF-dictionaries/cif_core.dic dictionary named
'cif_core.dic' version 2.4.2 from 2011-04-26 (14 times).
Automatic conversion script
Id: cif_fix_values 1715 2011-07-08 13:25:40Z adriana
=====================================================================
The _atom_site_fract_y coordinate of the O atom was corrected to
0.0567 (from the original 0.1567) after consulting the accompanying
paper (which contains the 0.0567 value) and getting confirmation from
the corresponding author:
> From: barbier@.............
> Date: 12/07/2011 08:33 PM
>
> Dear Dr. Grazulis,
>
> In reply to your email, I can confirm that it is indeed a mistake in
> the CIF file of structure II where the oxygen atom y-coordinate is
> reported incorrectly. There may have been a modification of the CIF
> file requested /.../ at the time of publication and errors
> may have been introduced in the CIF at that stage. /.../
>
> With best wishes,
>
> J. Barbier
Sauliu Gra\<zulis
2012-01-22
The following automatic conversions were performed:
'_exptl_crystal_density_meas' value 'not measured' was changed to '?'
- the value is perceived as not measured.
Automatic conversion script
Id: cif_fix_values 3008 2015-01-20 13:52:24Z robertas
;
_cod_original_sg_symbol_H-M I_a_-3_d
_cod_database_code 1009023
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x+1/2, -y, z+1/2'
'-x, y+1/2, -z+1/2'
'x+1/2, -y+1/2, -z'
'z, x, y'
'z+1/2, -x+1/2, -y'
'-z+1/2, -x, y+1/2'
'-z, x+1/2, -y+1/2'
'y, z, x'
'-y, z+1/2, -x+1/2'
'y+1/2, -z+1/2, -x'
'-y+1/2, -z, x+1/2'
'y+3/4, x+1/4, -z+1/4'
'-y+3/4, -x+3/4, -z+3/4'
'y+1/4, -x+1/4, z+3/4'
'-y+1/4, x+3/4, z+1/4'
'x+3/4, z+1/4, -y+1/4'
'-x+1/4, z+3/4, y+1/4'
'-x+3/4, -z+3/4, -y+3/4'
'x+1/4, -z+1/4, y+3/4'
'z+3/4, y+1/4, -x+1/4'
'z+1/4, -y+1/4, x+3/4'
'-z+1/4, y+3/4, x+1/4'
'-z+3/4, -y+3/4, -x+3/4'
'x+1/2, y+1/2, z+1/2'
'-x+1, -y+1/2, z+1'
'-x+1/2, y+1, -z+1'
'x+1, -y+1, -z+1/2'
'z+1/2, x+1/2, y+1/2'
'z+1, -x+1, -y+1/2'
'-z+1, -x+1/2, y+1'
'-z+1/2, x+1, -y+1'
'y+1/2, z+1/2, x+1/2'
'-y+1/2, z+1, -x+1'
'y+1, -z+1, -x+1/2'
'-y+1, -z+1/2, x+1'
'y+5/4, x+3/4, -z+3/4'
'-y+5/4, -x+5/4, -z+5/4'
'y+3/4, -x+3/4, z+5/4'
'-y+3/4, x+5/4, z+3/4'
'x+5/4, z+3/4, -y+3/4'
'-x+3/4, z+5/4, y+3/4'
'-x+5/4, -z+5/4, -y+5/4'
'x+3/4, -z+3/4, y+5/4'
'z+5/4, y+3/4, -x+3/4'
'z+3/4, -y+3/4, x+5/4'
'-z+3/4, y+5/4, x+3/4'
'-z+5/4, -y+5/4, -x+5/4'
'-x, -y, -z'
'x-1/2, y, -z-1/2'
'x, -y-1/2, z-1/2'
'-x-1/2, y-1/2, z'
'-z, -x, -y'
'-z-1/2, x-1/2, y'
'z-1/2, x, -y-1/2'
'z, -x-1/2, y-1/2'
'-y, -z, -x'
'y, -z-1/2, x-1/2'
'-y-1/2, z-1/2, x'
'y-1/2, z, -x-1/2'
'-y-3/4, -x-1/4, z-1/4'
'y-3/4, x-3/4, z-3/4'
'-y-1/4, x-1/4, -z-3/4'
'y-1/4, -x-3/4, -z-1/4'
'-x-3/4, -z-1/4, y-1/4'
'x-1/4, -z-3/4, -y-1/4'
'x-3/4, z-3/4, y-3/4'
'-x-1/4, z-1/4, -y-3/4'
'-z-3/4, -y-1/4, x-1/4'
'-z-1/4, y-1/4, -x-3/4'
'z-1/4, -y-3/4, -x-1/4'
'z-3/4, y-3/4, x-3/4'
'-x+1/2, -y+1/2, -z+1/2'
'x, y+1/2, -z'
'x+1/2, -y, z'
'-x, y, z+1/2'
'-z+1/2, -x+1/2, -y+1/2'
'-z, x, y+1/2'
'z, x+1/2, -y'
'z+1/2, -x, y'
'-y+1/2, -z+1/2, -x+1/2'
'y+1/2, -z, x'
'-y, z, x+1/2'
'y, z+1/2, -x'
'-y-1/4, -x+1/4, z+1/4'
'y-1/4, x-1/4, z-1/4'
'-y+1/4, x+1/4, -z-1/4'
'y+1/4, -x-1/4, -z+1/4'
'-x-1/4, -z+1/4, y+1/4'
'x+1/4, -z-1/4, -y+1/4'
'x-1/4, z-1/4, y-1/4'
'-x+1/4, z+1/4, -y-1/4'
'-z-1/4, -y+1/4, x+1/4'
'-z+1/4, y+1/4, -x-1/4'
'z+1/4, -y-1/4, -x+1/4'
'z-1/4, y-1/4, x-1/4'
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_occupancy
_atom_site_type_symbol
O -0.0363(2) 0.0567(3) 0.1609(3) 0.0073(8) Uani d . 1 O
Y 0 0 0 0.0075(4) Uani d S 1 Y
Ge 0 0.25 0.375 0.0049(4) Uani d S 1 Ge
Ca 0 0.25 0.125 0.0063(5) Uani d S 1 Ca
loop_
_atom_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_22
_atom_site_aniso_U_33
_atom_site_aniso_U_12
_atom_site_aniso_U_13
_atom_site_aniso_U_23
O 0.0066(17) 0.0081(17) 0.0072(17) -0.0011(13) 0.0011(14) -0.0013(13)
Y 0.0075(4) 0.0075(4) 0.0075(4) 0.0003(2) -0.0003(2) 0.0003(2)
Ge 0.0053(4) 0.0053(4) 0.0042(6) 0 0 0
Ca 0.0076(6) 0.0076(6) 0.0038(9) 0 0 0.0018(7)
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ca Ca 0.2262 0.3064 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ge Ge 0.1547 1.8001 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Y Y -2.7962 3.5667 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
|
1009024.cif | #------------------------------------------------------------------------------
#$Date: 2016-02-18 17:37:37 +0200 (Thu, 18 Feb 2016) $
#$Revision: 176729 $
#$URL: svn://www.crystallography.net/cod/cif/1/00/90/1009024.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/. The original data for this entry
# were provided by IUCr Journals, http://journals.iucr.org/.
#
# The file may be used within the scientific community so long as
# proper attribution is given to the journal article from which the
# data were obtained.
#
data_1009024
loop_
_publ_author_name
'L\'evy, David'
'Barbier, Jacques'
_publ_section_title
;
Normal and inverse garnets: Ca~3~Fe~2~Ge~3~O~12~, Ca~3~Y~2~Ge~3~O~12~
and Mg~3~Y~2~Ge~3~O~12~
;
_journal_issue 10
_journal_name_full 'Acta Crystallographica Section C'
_journal_page_first 1611
_journal_page_last 1614
_journal_paper_doi 10.1107/S0108270199007854
_journal_volume 55
_journal_year 1999
_chemical_formula_moiety 'Mg3 Y2 Ge3 O12'
_chemical_formula_sum 'Ge3 Mg3 O12 Y2'
_chemical_formula_weight 660.52
_chemical_name_common Garnet
_chemical_name_systematic
;
?
;
_space_group_IT_number 230
_symmetry_cell_setting cubic
_symmetry_space_group_name_Hall '-I 4bd 2c 3'
_symmetry_space_group_name_H-M 'I a -3 d'
_audit_creation_method SHELXL-97
_cell_angle_alpha 90.00
_cell_angle_beta 90.00
_cell_angle_gamma 90.00
_cell_formula_units_Z 8
_cell_length_a 12.2489(12)
_cell_length_b 12.2489(12)
_cell_length_c 12.2489(12)
_cell_measurement_reflns_used 3474
_cell_measurement_temperature 299(2)
_cell_measurement_theta_max 36.04
_cell_measurement_theta_min 4.04
_cell_volume 1837.8(3)
_computing_cell_refinement 'SAINT (Siemens, 1996)'
_computing_data_collection 'SMART (Siemens, 1996)'
_computing_data_reduction SAINT
_computing_molecular_graphics 'XP in SHELXTL/PC (Sheldrick, 1990b)'
_computing_publication_material SHELXL97
_computing_structure_refinement 'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution 'SHELXS86 (Sheldrick, 1990a)'
_diffrn_ambient_temperature 299(2)
_diffrn_detector_area_resol_mean 819.2
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device
;
Siemens SMART 1K CCD area detector + Siemens P4
;
_diffrn_measurement_method 'area detector'
_diffrn_radiation_monochromator graphite
_diffrn_radiation_source 'fine-focus sealed tube'
_diffrn_radiation_type MoK\a
_diffrn_radiation_wavelength 0.71073
_diffrn_reflns_av_R_equivalents 0.047
_diffrn_reflns_av_sigmaI/netI 0.013
_diffrn_reflns_limit_h_max 20
_diffrn_reflns_limit_h_min -17
_diffrn_reflns_limit_k_max 6
_diffrn_reflns_limit_k_min -19
_diffrn_reflns_limit_l_max 19
_diffrn_reflns_limit_l_min -20
_diffrn_reflns_number 12155
_diffrn_reflns_theta_full 36.38
_diffrn_reflns_theta_max 36.38
_diffrn_reflns_theta_min 4.08
_diffrn_standards_decay_% 0
_exptl_absorpt_coefficient_mu 22.473
_exptl_absorpt_correction_T_max 0.377
_exptl_absorpt_correction_T_min 0.266
_exptl_absorpt_correction_type multi-scan
_exptl_absorpt_process_details '(Sheldrick, 1996)'
_exptl_crystal_colour colourless
_exptl_crystal_density_diffrn 4.775
_exptl_crystal_density_meas ?
_exptl_crystal_density_method 'not measured'
_exptl_crystal_description prism
_exptl_crystal_F_000 2448
_exptl_crystal_size_max 0.07
_exptl_crystal_size_mid 0.05
_exptl_crystal_size_min 0.04
_refine_diff_density_max 0.802
_refine_diff_density_min -0.802
_refine_ls_extinction_coef 0.00056(8)
_refine_ls_extinction_method 'SHELXL97 (Sheldrick, 1997)'
_refine_ls_goodness_of_fit_ref 1.187
_refine_ls_hydrogen_treatment none
_refine_ls_matrix_type full
_refine_ls_number_parameters 18
_refine_ls_number_reflns 378
_refine_ls_number_restraints 0
_refine_ls_restrained_S_all 1.187
_refine_ls_R_factor_all 0.058
_refine_ls_R_factor_gt 0.032
_refine_ls_shift/su_max <0.001
_refine_ls_shift/su_mean 0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w = 1/[\s^2^(Fo^2^)+(0.0244P)^2^+18.3164P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme calc
_refine_ls_wR_factor_ref 0.075
_reflns_number_total 378
_cod_duplicate_entry 2009002
_cod_data_source_file br1247.cif
_cod_data_source_block Mg3Y2Ge3O12
_cod_depositor_comments
;
The following automatic conversions were performed:
'_geom_bond_publ_flag' value 'NO' changed to 'no' according to
/home/saulius/struct/CIF-dictionaries/cif_core.dic dictionary named
'cif_core.dic' version 2.4.2 from 2011-04-26 (14
times).
'_geom_angle_publ_flag' value 'NO' changed to 'no' according
to /home/saulius/struct/CIF-dictionaries/cif_core.dic dictionary
named 'cif_core.dic' version 2.4.2 from 2011-04-26 (163 times).
Automatic conversion script
Id: cif_fix_values 1715 2011-07-08 13:25:40Z adriana
The following automatic conversions were performed:
'_exptl_crystal_density_meas' value 'not measured' was changed to '?'
- the value is perceived as not measured.
Automatic conversion script
Id: cif_fix_values 3008 2015-01-20 13:52:24Z robertas
;
_cod_original_sg_symbol_H-M I_a_-3_d
_cod_database_code 1009024
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x+1/2, -y, z+1/2'
'-x, y+1/2, -z+1/2'
'x+1/2, -y+1/2, -z'
'z, x, y'
'z+1/2, -x+1/2, -y'
'-z+1/2, -x, y+1/2'
'-z, x+1/2, -y+1/2'
'y, z, x'
'-y, z+1/2, -x+1/2'
'y+1/2, -z+1/2, -x'
'-y+1/2, -z, x+1/2'
'y+3/4, x+1/4, -z+1/4'
'-y+3/4, -x+3/4, -z+3/4'
'y+1/4, -x+1/4, z+3/4'
'-y+1/4, x+3/4, z+1/4'
'x+3/4, z+1/4, -y+1/4'
'-x+1/4, z+3/4, y+1/4'
'-x+3/4, -z+3/4, -y+3/4'
'x+1/4, -z+1/4, y+3/4'
'z+3/4, y+1/4, -x+1/4'
'z+1/4, -y+1/4, x+3/4'
'-z+1/4, y+3/4, x+1/4'
'-z+3/4, -y+3/4, -x+3/4'
'x+1/2, y+1/2, z+1/2'
'-x+1, -y+1/2, z+1'
'-x+1/2, y+1, -z+1'
'x+1, -y+1, -z+1/2'
'z+1/2, x+1/2, y+1/2'
'z+1, -x+1, -y+1/2'
'-z+1, -x+1/2, y+1'
'-z+1/2, x+1, -y+1'
'y+1/2, z+1/2, x+1/2'
'-y+1/2, z+1, -x+1'
'y+1, -z+1, -x+1/2'
'-y+1, -z+1/2, x+1'
'y+5/4, x+3/4, -z+3/4'
'-y+5/4, -x+5/4, -z+5/4'
'y+3/4, -x+3/4, z+5/4'
'-y+3/4, x+5/4, z+3/4'
'x+5/4, z+3/4, -y+3/4'
'-x+3/4, z+5/4, y+3/4'
'-x+5/4, -z+5/4, -y+5/4'
'x+3/4, -z+3/4, y+5/4'
'z+5/4, y+3/4, -x+3/4'
'z+3/4, -y+3/4, x+5/4'
'-z+3/4, y+5/4, x+3/4'
'-z+5/4, -y+5/4, -x+5/4'
'-x, -y, -z'
'x-1/2, y, -z-1/2'
'x, -y-1/2, z-1/2'
'-x-1/2, y-1/2, z'
'-z, -x, -y'
'-z-1/2, x-1/2, y'
'z-1/2, x, -y-1/2'
'z, -x-1/2, y-1/2'
'-y, -z, -x'
'y, -z-1/2, x-1/2'
'-y-1/2, z-1/2, x'
'y-1/2, z, -x-1/2'
'-y-3/4, -x-1/4, z-1/4'
'y-3/4, x-3/4, z-3/4'
'-y-1/4, x-1/4, -z-3/4'
'y-1/4, -x-3/4, -z-1/4'
'-x-3/4, -z-1/4, y-1/4'
'x-1/4, -z-3/4, -y-1/4'
'x-3/4, z-3/4, y-3/4'
'-x-1/4, z-1/4, -y-3/4'
'-z-3/4, -y-1/4, x-1/4'
'-z-1/4, y-1/4, -x-3/4'
'z-1/4, -y-3/4, -x-1/4'
'z-3/4, y-3/4, x-3/4'
'-x+1/2, -y+1/2, -z+1/2'
'x, y+1/2, -z'
'x+1/2, -y, z'
'-x, y, z+1/2'
'-z+1/2, -x+1/2, -y+1/2'
'-z, x, y+1/2'
'z, x+1/2, -y'
'z+1/2, -x, y'
'-y+1/2, -z+1/2, -x+1/2'
'y+1/2, -z, x'
'-y, z, x+1/2'
'y, z+1/2, -x'
'-y-1/4, -x+1/4, z+1/4'
'y-1/4, x-1/4, z-1/4'
'-y+1/4, x+1/4, -z-1/4'
'y+1/4, -x-1/4, -z+1/4'
'-x-1/4, -z+1/4, y+1/4'
'x+1/4, -z-1/4, -y+1/4'
'x-1/4, z-1/4, y-1/4'
'-x+1/4, z+1/4, -y-1/4'
'-z-1/4, -y+1/4, x+1/4'
'-z+1/4, y+1/4, -x-1/4'
'z+1/4, -y-1/4, -x+1/4'
'z-1/4, y-1/4, x-1/4'
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_occupancy
_atom_site_type_symbol
Y 0 0.25 0.125 0.00755(19) Uani d SP 0.67 Y
Mg1 0 0.25 0.125 0.00755(19) Uani d SP 0.33 Mg
Mg2 0 0 0 0.0084(4) Uani d S 1 Mg
Ge 0 0.25 0.375 0.00778(19) Uani d S 1 Ge
O -0.03093(19) 0.05582(19) 0.15607(18) 0.0094(4) Uani d . 1 O
loop_
_atom_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_22
_atom_site_aniso_U_33
_atom_site_aniso_U_12
_atom_site_aniso_U_13
_atom_site_aniso_U_23
Y 0.0085(2) 0.0085(2) 0.0056(3) 0.0019(3) 0 0
Mg1 0.0085(2) 0.0085(2) 0.0056(3) 0.0019(3) 0 0
Mg2 0.0084(4) 0.0084(4) 0.0084(4) -0.0008(6) -0.0008(6) -0.0008(6)
Ge 0.0063(2) 0.0063(2) 0.0107(3) 0 0 0
O 0.0115(10) 0.0106(10) 0.0061(9) -0.0017(8) 0.0009(8) -0.0002(7)
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Mg Mg 0.0486 0.0363 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ge Ge 0.1547 1.8001 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Y Y -2.7962 3.5667 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle
_geom_angle_publ_flag
O Y O 48_444 9 112.42(11) no
O Y O 48_444 21_455 70.04(11) no
O Y O 9 21_455 163.73(11) no
O Y O 48_444 36_454 163.73(11) no
O Y O 9 36_454 70.04(11) no
O Y O 21_455 36_454 112.42(11) no
O Y O 48_444 13_455 124.30(5) no
O Y O 9 13_455 94.68(7) no
O Y O 21_455 13_455 72.07(11) no
O Y O 36_454 13_455 70.30(9) no
O Y O 48_444 26_454 94.68(7) no
O Y O 9 26_454 124.30(5) no
O Y O 21_455 26_454 70.30(9) no
O Y O 36_454 26_454 72.07(11) no
O Y O 13_455 26_454 109.11(11) no
O Y O 48_444 . 70.30(9) no
O Y O 9 . 72.07(11) no
O Y O 21_455 . 94.68(7) no
O Y O 36_454 . 124.30(5) no
O Y O 13_455 . 73.82(11) no
O Y O 26_454 . 162.04(10) no
O Y O 48_444 38_444 72.07(11) no
O Y O 9 38_444 70.30(9) no
O Y O 21_455 38_444 124.30(5) no
O Y O 36_454 38_444 94.68(7) no
O Y O 13_455 38_444 162.04(10) no
O Y O 26_454 38_444 73.82(11) no
O Y O . 38_444 109.11(11) no
O Y Ge 48_444 . 35.02(6) no
O Y Ge 9 . 144.98(6) no
O Y Ge 21_455 . 35.02(6) no
O Y Ge 36_454 . 144.98(6) no
O Y Ge 13_455 . 98.98(5) no
O Y Ge 26_454 . 81.02(5) no
O Y Ge . . 81.02(5) no
O Y Ge 38_444 . 98.98(5) no
O Y Ge 48_444 51_565 144.98(6) no
O Y Ge 9 51_565 35.02(6) no
O Y Ge 21_455 51_565 144.98(6) no
O Y Ge 36_454 51_565 35.02(6) no
O Y Ge 13_455 51_565 81.02(5) no
O Y Ge 26_454 51_565 98.98(5) no
O Y Ge . 51_565 98.98(5) no
O Y Ge 38_444 51_565 81.02(5) no
Ge Y Ge . 51_565 180.0 no
O Y Mg2 48_444 . 95.97(6) no
O Y Mg2 9 . 36.15(6) no
O Y Mg2 21_455 . 128.94(6) no
O Y Mg2 36_454 . 94.30(6) no
O Y Mg2 13_455 . 77.95(6) no
O Y Mg2 26_454 . 160.44(5) no
O Y Mg2 . . 36.61(5) no
O Y Mg2 38_444 . 93.97(5) no
Ge Y Mg2 . . 116.6 no
Ge Y Mg2 51_565 . 63.4 no
O Y Mg2 48_444 38_444 36.15(6) no
O Y Mg2 9 38_444 95.97(6) no
O Y Mg2 21_455 38_444 94.30(6) no
O Y Mg2 36_454 38_444 128.94(6) no
O Y Mg2 13_455 38_444 160.44(5) no
O Y Mg2 26_454 38_444 77.95(6) no
O Y Mg2 . 38_444 93.97(5) no
O Y Mg2 38_444 38_444 36.61(5) no
Ge Y Mg2 . 38_444 63.4 no
Ge Y Mg2 51_565 38_444 116.6 no
Mg2 Y Mg2 . 38_444 101.5 no
O Mg2 O 57 9 180.00(19) no
O Mg2 O 57 53 85.64(9) no
O Mg2 O 9 53 94.36(9) no
O Mg2 O 57 5 94.36(9) no
O Mg2 O 9 5 85.64(9) no
O Mg2 O 53 5 180.00(19) no
O Mg2 O 57 49 85.64(9) no
O Mg2 O 9 49 94.36(9) no
O Mg2 O 53 49 85.64(9) no
O Mg2 O 5 49 94.36(9) no
O Mg2 O 57 . 94.36(9) no
O Mg2 O 9 . 85.64(9) no
O Mg2 O 53 . 94.36(9) no
O Mg2 O 5 . 85.64(9) no
O Mg2 O 49 . 180.00(14) no
O Mg2 Y 57 . 138.23(7) no
O Mg2 Y 9 . 41.77(7) no
O Mg2 Y 53 . 89.08(6) no
O Mg2 Y 5 . 90.92(6) no
O Mg2 Y 49 . 135.24(7) no
O Mg2 Y . . 44.76(7) no
O Mg2 Y 57 9 135.24(7) no
O Mg2 Y 9 9 44.76(7) no
O Mg2 Y 53 9 138.23(7) no
O Mg2 Y 5 9 41.77(7) no
O Mg2 Y 49 9 89.08(6) no
O Mg2 Y . 9 90.92(6) no
Y Mg2 Y . 9 66.4 no
O Mg2 Y 57 57 44.76(7) no
O Mg2 Y 9 57 135.24(7) no
O Mg2 Y 53 57 41.77(7) no
O Mg2 Y 5 57 138.23(7) no
O Mg2 Y 49 57 90.92(6) no
O Mg2 Y . 57 89.08(6) no
Y Mg2 Y . 57 113.6 no
Y Mg2 Y 9 57 180.0 no
O Mg2 Mg1 57 49 41.77(7) no
O Mg2 Mg1 9 49 138.23(7) no
O Mg2 Mg1 53 49 90.92(6) no
O Mg2 Mg1 5 49 89.08(6) no
O Mg2 Mg1 49 49 44.76(7) no
O Mg2 Mg1 . 49 135.24(7) no
Y Mg2 Mg1 . 49 180.0 no
Y Mg2 Mg1 9 49 113.6 no
Y Mg2 Mg1 57 49 66.4 no
O Mg2 Mg1 57 5 89.08(6) no
O Mg2 Mg1 9 5 90.92(6) no
O Mg2 Mg1 53 5 135.24(7) no
O Mg2 Mg1 5 5 44.76(7) no
O Mg2 Mg1 49 5 138.23(7) no
O Mg2 Mg1 . 5 41.77(7) no
Y Mg2 Mg1 . 5 66.4 no
Y Mg2 Mg1 9 5 66.4 no
Y Mg2 Mg1 57 5 113.6 no
Mg1 Mg2 Mg1 49 5 113.6 no
O Mg2 Mg1 57 53 90.92(6) no
O Mg2 Mg1 9 53 89.08(6) no
O Mg2 Mg1 53 53 44.76(7) no
O Mg2 Mg1 5 53 135.24(7) no
O Mg2 Mg1 49 53 41.77(7) no
O Mg2 Mg1 . 53 138.23(7) no
Y Mg2 Mg1 . 53 113.6 no
Y Mg2 Mg1 9 53 113.6 no
Y Mg2 Mg1 57 53 66.4 no
Mg1 Mg2 Mg1 49 53 66.4 no
Mg1 Mg2 Mg1 5 53 180.0 no
O Ge O 58_566 21_455 115.20(8) no
O Ge O 58_566 48_444 115.20(8) no
O Ge O 21_455 48_444 98.55(15) no
O Ge O 58_566 83 98.55(15) no
O Ge O 21_455 83 115.19(8) no
O Ge O 48_444 83 115.19(8) no
O Ge Y 58_566 51_566 49.27(8) no
O Ge Y 21_455 51_566 130.73(8) no
O Ge Y 48_444 51_566 130.73(8) no
O Ge Y 83 51_566 49.27(8) no
O Ge Y 58_566 . 130.73(8) no
O Ge Y 21_455 . 49.27(8) no
O Ge Y 48_444 . 49.27(8) no
O Ge Y 83 . 130.73(8) no
Y Ge Y 51_566 . 180.0 no
O Ge Mg1 58_566 51_566 49.27(8) no
O Ge Mg1 21_455 51_566 130.73(8) no
O Ge Mg1 48_444 51_566 130.73(8) no
O Ge Mg1 83 51_566 49.27(8) no
Y Ge Mg1 51_566 51_566 0.0 no
Y Ge Mg1 . 51_566 180.0 no
Ge O Mg2 55_556 . 126.48(12) no
Ge O Mg1 55_556 5 95.71(10) no
Mg2 O Mg1 . 5 102.09(10) no
Ge O Y 55_556 5 95.71(10) no
Mg2 O Y . 5 102.09(10) no
Mg1 O Y 5 5 0.0 no
Ge O Y 55_556 . 125.50(12) no
Mg2 O Y . . 98.63(9) no
Mg1 O Y 5 . 103.64(8) no
Y O Y 5 . 103.64(8) no
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_2
_geom_bond_distance
_geom_bond_publ_flag
Y O 48_444 2.332(2) n
Y O 9 2.332(2) n
Y O 21_455 2.332(2) n
Y O 36_454 2.332(2) n
Y O 13_455 2.438(2) n
Y O 26_454 2.438(2) n
Y O . 2.438(2) n
Y O 38_444 2.438(2) n
Y Ge . 3.0622(3) no
Y Ge 51_565 3.0622(3) no
Y Mg2 . 3.4237(3) no
Y Mg2 38_444 3.4237(3) no
Mg2 O 57 2.065(2) n
Mg2 O 9 2.065(2) n
Mg2 O 53 2.065(2) n
Mg2 O 5 2.065(2) n
Mg2 O 49 2.065(2) n
Mg2 O . 2.065(2) n
Mg2 Y 9 3.4237(3) no
Mg2 Y 57 3.4237(3) no
Mg2 Mg1 49 3.4237(3) no
Mg2 Mg1 5 3.4237(3) no
Mg2 Mg1 53 3.4237(3) no
Ge O 58_566 1.766(2) n
Ge O 21_455 1.766(2) n
Ge O 48_444 1.766(2) n
Ge O 83 1.766(2) n
Ge Y 51_566 3.0622(3) no
Ge Mg1 51_566 3.0622(3) no
O Ge 55_556 1.766(2) no
O Mg1 5 2.332(2) no
O Y 5 2.332(2) no
|
1009025.cif | #------------------------------------------------------------------------------
#$Date: 2016-02-14 16:26:36 +0200 (Sun, 14 Feb 2016) $
#$Revision: 176435 $
#$URL: svn://www.crystallography.net/cod/cif/1/00/90/1009025.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_1009025
loop_
_publ_author_name
'Muller, C'
'Baudour, J-L'
'Madigou, V'
'Bouree, F'
'Kiat, J-M'
'Favotto, C'
'Roubin, M'
_publ_section_title
;
Temperature-dependent neutron powder diffraction evidence for splitting
of the cationic sites in the ferroelectric Pb Hf0.4 Ti0.6 O3
;
_journal_coden_ASTM ASBSDK
_journal_name_full 'Acta Crystallographica B (39,1983-)'
_journal_page_first 8
_journal_page_last 16
_journal_volume 55
_journal_year 1999
_chemical_formula_structural 'Pb ((Hf0.4 Ti0.6) O3)'
_chemical_formula_sum 'Hf0.4 O3 Pb Ti0.6'
_chemical_name_systematic 'Lead hafnium titanium oxide (1/0.4/0.6/3)'
_space_group_IT_number 99
_symmetry_cell_setting tetragonal
_symmetry_Int_Tables_number 99
_symmetry_space_group_name_Hall 'P 4 -2'
_symmetry_space_group_name_H-M 'P 4 m m'
_cell_angle_alpha 90
_cell_angle_beta 90
_cell_angle_gamma 90
_cell_formula_units_Z 1
_cell_length_a 3.999(1)
_cell_length_b 3.999(1)
_cell_length_c 4.120(1)
_cell_volume 65.9
_refine_ls_R_factor_all 0.087
_cod_original_formula_sum 'Hf.4 O3 Pb Ti.6'
_cod_database_code 1009025
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
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+ 1 a 0. 0. 0. 1. 0 d
Hf1 Hf3+ 1 b 0.5 0.5 0.539(3) 0.42 0 d
Ti1 Ti4+ 1 b 0.5 0.5 0.499(3) 0.58 0 d
O1 O2- 1 b 0.5 0.5 0.095(2) 1. 0 d
O2 O2- 2 c 0.5 0. 0.615(2) 1. 0 d
loop_
_atom_type_symbol
_atom_type_oxidation_number
Pb2+ 2.420
Hf3+ 3.000
Ti4+ 4.000
O2- -2.000
|
1009026.cif | #------------------------------------------------------------------------------
#$Date: 2016-02-14 16:26:36 +0200 (Sun, 14 Feb 2016) $
#$Revision: 176435 $
#$URL: svn://www.crystallography.net/cod/cif/1/00/90/1009026.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_1009026
loop_
_publ_author_name
'Muller, C'
'Baudour, J-L'
'Madigou, V'
'Bouree, F'
'Kiat, J-M'
'Favotto, C'
'Roubin, M'
_publ_section_title
;
Temperature-dependent neutron powder diffraction evidence for splitting
of the cationic sites in the ferroelectric Pb Hf0.4 Ti0.6 O3
;
_journal_coden_ASTM ASBSDK
_journal_name_full 'Acta Crystallographica B (39,1983-)'
_journal_page_first 8
_journal_page_last 16
_journal_volume 55
_journal_year 1999
_chemical_formula_structural 'Pb ((Hf0.4 Ti0.6) O3)'
_chemical_formula_sum 'Hf0.4 O3 Pb Ti0.6'
_chemical_name_systematic 'Lead hafnium titanium oxide (1/0.4/0.6/3)'
_space_group_IT_number 99
_symmetry_cell_setting tetragonal
_symmetry_Int_Tables_number 99
_symmetry_space_group_name_Hall 'P 4 -2'
_symmetry_space_group_name_H-M 'P 4 m m'
_cell_angle_alpha 90
_cell_angle_beta 90
_cell_angle_gamma 90
_cell_formula_units_Z 1
_cell_length_a 4.012(1)
_cell_length_b 4.012(1)
_cell_length_c 4.100(1)
_cell_volume 66.0
_refine_ls_R_factor_all 0.073
_cod_original_formula_sum 'Hf.4 O3 Pb Ti.6'
_cod_database_code 1009026
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
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+ 1 a 0. 0. 0. 1. 0 d
Hf1 Hf3+ 1 b 0.5 0.5 0.535(2) 0.42 0 d
Ti1 Ti4+ 1 b 0.5 0.5 0.495(4) 0.58 0 d
O1 O2- 1 b 0.5 0.5 0.079(2) 1. 0 d
O2 O2- 2 c 0.5 0. 0.597(1) 1. 0 d
loop_
_atom_type_symbol
_atom_type_oxidation_number
Pb2+ 2.420
Hf3+ 3.000
Ti4+ 4.000
O2- -2.000
|
1009027.cif | #------------------------------------------------------------------------------
#$Date: 2016-02-14 16:26:36 +0200 (Sun, 14 Feb 2016) $
#$Revision: 176435 $
#$URL: svn://www.crystallography.net/cod/cif/1/00/90/1009027.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_1009027
loop_
_publ_author_name
'Muller, C'
'Baudour, J-L'
'Madigou, V'
'Bouree, F'
'Kiat, J-M'
'Favotto, C'
'Roubin, M'
_publ_section_title
;
Temperature-dependent neutron powder diffraction evidence for splitting
of the cationic sites in the ferroelectric Pb Hf0.4 Ti0.6 O3
;
_journal_coden_ASTM ASBSDK
_journal_name_full 'Acta Crystallographica B (39,1983-)'
_journal_page_first 8
_journal_page_last 16
_journal_volume 55
_journal_year 1999
_chemical_formula_structural 'Pb ((Hf0.4 Ti0.6) O3)'
_chemical_formula_sum 'Hf0.4 O3 Pb Ti0.6'
_chemical_name_systematic 'Lead hafnium titanium oxide (1/0.4/0.6/3)'
_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 4.046(1)
_cell_length_b 4.046(1)
_cell_length_c 4.046(1)
_cell_volume 66.2
_refine_ls_R_factor_all 0.046
_cod_original_formula_sum 'Hf.4 O3 Pb Ti.6'
_cod_database_code 1009027
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
Pb1 Pb2+ 1 a 0. 0. 0. 1. 0 d
Hf1 Hf3+ 1 b 0.5 0.5 0.5 0.42 0 d
Ti1 Ti4+ 6 f 0.5 0.5 0.54 0.097 0 d
O1 O2- 3 c 0.5 0.5 0. 1. 0 d
loop_
_atom_type_symbol
_atom_type_oxidation_number
Pb2+ 2.410
Hf3+ 3.000
Ti4+ 4.000
O2- -2.000
|
1009028.cif | #------------------------------------------------------------------------------
#$Date: 2015-01-27 21:58:39 +0200 (Tue, 27 Jan 2015) $
#$Revision: 130149 $
#$URL: svn://www.crystallography.net/cod/cif/1/00/90/1009028.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_1009028
loop_
_publ_author_name
'Klein, W M'
'Jansen, M'
_publ_section_title
;
Darstellung und Kristallstruktur von LithiumozonidAmmoniakat (1/5) (Li
O3) 5(N H3)
;
_journal_coden_ASTM ZNBSEN
_journal_name_full
;
Zeitschrift fuer Naturforschung, Teil B. Anorganische Chemie,
Organische Chemie (42,1987-)
;
_journal_page_first 1345
_journal_page_last 1349
_journal_volume 54
_journal_year 1999
_chemical_formula_structural '(Li O3) (N H3)5'
_chemical_formula_sum 'H15 Li N5 O3'
_chemical_name_systematic 'Lithiumozonide - ammonia(1/5)'
_space_group_IT_number 33
_symmetry_cell_setting orthorhombic
_symmetry_Int_Tables_number 33
_symmetry_space_group_name_Hall 'P -2n -2ac'
_symmetry_space_group_name_H-M 'P c 21 n'
_cell_angle_alpha 90
_cell_angle_beta 90
_cell_angle_gamma 90
_cell_formula_units_Z 4
_cell_length_a 12.319(5)
_cell_length_b 6.374(2)
_cell_length_c 11.048(4)
_cell_volume 867.5
_refine_ls_R_factor_all 0.0986
_cod_database_code 1009028
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
-x,1/2+y,-z
1/2+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
O1 0.0381(14) 0.0079(12) 0.0010(14) 0.0374(15) -0.0095(15) 0.046(2)
O2 0.048(2) 0.005(2) 0.004(3) 0.107(4) -0.093(4) 0.146(5)
O3 0.069(2) 0.0053(15) 0.029(2) 0.0319(14) -0.001(2) 0.060(2)
Li1 0.026(2) 0.002(2) -0.003(2) 0.029(3) -0.001(3) 0.028(3)
N1 0.034(2) -0.0002(14) -0.005(2) 0.032(2) 0.001(2) 0.039(2)
N2 0.0227(14) -0.0020(13) -0.0003(12) 0.034(2) 0.0001(14) 0.0267(15)
N3 0.0240(14) 0.0003(15) -0.0002(13) 0.035(2) -0.004(2) 0.0292(14)
N4 0.0267(14) .0000(14) 0.0013(13) 0.035(2) 0.001(2) 0.028(2)
N5 0.030(2) 0.007(2) -0.002(2) 0.046(2) -0.011(2) 0.036(2)
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_symmetry_multiplicity
_atom_site_Wyckoff_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
_atom_site_attached_hydrogens
_atom_site_calc_flag
O1 O0- 4 a 0.0878(2) 0.6339(4) 0.9973(3) 1. 0 d
O2 O0- 4 a 0.0145(3) 0.7502(8) 1.0347(6) 1. 0 d
O3 O0- 4 a 0.0161(3) 0.9038(5) 1.1000(4) 1. 0 d
Li1 Li1+ 4 a -0.2076(4) 1.3671(8) 0.8687(6) 1. 0 d
N1 N3- 4 a -0.1982(3) 0.6914(5) 0.8663(4) 1. 0 d
H1 H1+ 4 a -0.2494(38) 0.7510(74) 0.8938(42) 1. 0 d
H2 H1+ 4 a -0.1878(54) 0.7493(123) 0.7943(67) 1. 0 d
H3 H1+ 4 a -0.1577(37) 0.7400(71) 0.9017(40) 1. 0 d
N2 N3- 4 a -0.2862(3) 1.2914(6) 1.0269(3) 1. 0 d
H4 H1+ 4 a -0.2337(32) 1.2896(66) 1.0759(39) 1. 0 d
H5 H1+ 4 a -0.3187(38) 1.1705(73) 1.0320(48) 1. 0 d
H6 H1+ 4 a -0.3416(37) 1.3711(70) 1.0447(43) 1. 0 d
N3 N3- 4 a -0.2731(3) 1.2645(7) 0.7079(3) 1. 0 d
H7 H1+ 4 a -0.2157(44) 1.2655(100) 0.6390(52) 1. 0 d
H8 H1+ 4 a -0.3140(58) 1.3197(114) 0.6764(63) 1. 0 d
H9 H1+ 4 a -0.2927(42) 1.1337(97) 0.7025(56) 1. 0 d
N4 N3- 4 a -0.0511(3) 1.2474(7) 0.8787(3) 1. 0 d
H10 H1+ 4 a -0.0305(28) 1.2195(58) 0.8084(37) 1. 0 d
H11 H1+ 4 a -0.0368(40) 1.1477(75) 0.9141(47) 1. 0 d
H12 H1+ 4 a -0.0031(40) 1.3383(87) 0.8914(51) 1. 0 d
N5 N3- 4 a -0.0746(3) 1.3220(7) 1.2058(4) 1. 0 d
H13 H1+ 4 a -0.0569(33) 1.2021(70) 1.1782(40) 1. 0 d
H14 H1+ 4 a -0.0601(41) 1.3240(79) 1.2905(52) 1. 0 d
H15 H1+ 4 a -0.0313(61) 1.3928(106) 1.1768(68) 1. 0 d
loop_
_atom_type_symbol
_atom_type_oxidation_number
O0- -0.330
Li1+ 1.000
N3- -3.000
H1+ 1.000
|
1009029.cif | #------------------------------------------------------------------------------
#$Date: 2016-02-14 16:26:36 +0200 (Sun, 14 Feb 2016) $
#$Revision: 176435 $
#$URL: svn://www.crystallography.net/cod/cif/1/00/90/1009029.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_1009029
loop_
_publ_author_name
'Peterson, S W'
'Levy, H A'
_publ_section_title
;
A single crystal neutron diffraction determination of the hydrogen
position in potassium bifluoride
;
_journal_coden_ASTM JCPSA6
_journal_name_full 'Journal of Chemical Physics'
_journal_page_first 704
_journal_page_last 707
_journal_paper_doi 10.1063/1.1700520
_journal_volume 20
_journal_year 1952
_chemical_formula_structural 'K H F2'
_chemical_formula_sum 'F2 H K'
_chemical_name_systematic 'Potassium hydrogendifluoride - $-alpha'
_space_group_IT_number 140
_symmetry_cell_setting tetragonal
_symmetry_Int_Tables_number 140
_symmetry_space_group_name_Hall '-I 4 2c'
_symmetry_space_group_name_H-M 'I 4/m c m'
_cell_angle_alpha 90
_cell_angle_beta 90
_cell_angle_gamma 90
_cell_formula_units_Z 4
_cell_length_a 5.67
_cell_length_b 5.67
_cell_length_c 6.81
_cell_volume 218.9
_cod_original_formula_sum 'H F2 K'
_cod_database_code 1009029
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
-x,-y,z
x,-y,1/2+z
-x,y,1/2+z
-y,x,z
y,-x,z
y,x,1/2+z
-y,-x,1/2+z
-x,-y,-z
x,y,-z
-x,y,1/2-z
x,-y,1/2-z
y,-x,-z
-y,x,-z
-y,-x,1/2-z
y,x,1/2-z
1/2+x,1/2+y,1/2+z
1/2-x,1/2-y,1/2+z
1/2+x,1/2-y,z
1/2-x,1/2+y,z
1/2-y,1/2+x,1/2+z
1/2+y,1/2-x,1/2+z
1/2+y,1/2+x,z
1/2-y,1/2-x,z
1/2-x,1/2-y,1/2-z
1/2+x,1/2+y,1/2-z
1/2-x,1/2+y,-z
1/2+x,1/2-y,-z
1/2+y,1/2-x,1/2-z
1/2-y,1/2+x,1/2-z
1/2-y,1/2-x,-z
1/2+y,1/2+x,-z
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_symmetry_multiplicity
_atom_site_Wyckoff_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
_atom_site_attached_hydrogens
_atom_site_calc_flag
K1 K1+ 4 a 0. 0. 0.25 1. 0 d
H1 H1+ 4 d 0. 0.5 0. 1. 0 d
F1 F1- 8 h 0.1408 0.6408 0. 1. 0 d
loop_
_atom_type_symbol
_atom_type_oxidation_number
K1+ 1.000
H1+ 1.000
F1- -1.000
|
1009030.cif | #------------------------------------------------------------------------------
#$Date: 2015-01-27 21:58:39 +0200 (Tue, 27 Jan 2015) $
#$Revision: 130149 $
#$URL: svn://www.crystallography.net/cod/cif/1/00/90/1009030.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_1009030
loop_
_publ_author_name
'Joubert-Bettan, C A'
'Lachenal, R'
'Bertaut, E F'
'Parthe, E'
_publ_section_title
;
The crystal structures of Na2 Zn Si O4, Na2 Zn Ge O4 and Na2 Mg Ge O4
;
_journal_coden_ASTM JSSCBI
_journal_name_full 'Journal of Solid State Chemistry'
_journal_page_first 1
_journal_page_last 5
_journal_paper_doi 10.1016/0022-4596(69)90001-2
_journal_volume 1
_journal_year 1969
_chemical_formula_structural 'Na2 Zn (Si O4)'
_chemical_formula_sum 'Na2 O4 Si Zn'
_chemical_name_systematic 'Disodium zinc silicate'
_space_group_IT_number 7
_symmetry_cell_setting monoclinic
_symmetry_Int_Tables_number 7
_symmetry_space_group_name_Hall 'P -2yac'
_symmetry_space_group_name_H-M 'P 1 n 1'
_cell_angle_alpha 90
_cell_angle_beta 90.1
_cell_angle_gamma 90
_cell_formula_units_Z 2
_cell_length_a 7.02
_cell_length_b 5.44
_cell_length_c 5.24
_cell_volume 200.1
_refine_ls_R_factor_all 0.15
_cod_database_code 1009030
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
1/2+x,-y,1/2+z
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_symmetry_multiplicity
_atom_site_Wyckoff_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
_atom_site_attached_hydrogens
_atom_site_calc_flag
Na1 Na1+ 2 a 0.746 0.695 0.997 1. 0 d
Na2 Na1+ 2 a 0.505 0.177 0.997 1. 0 d
Zn1 Zn2+ 2 a 0.003 0.192 0.999 1. 0 d
Si1 Si4+ 2 a 0.245 0.688 0. 1. 0 d
O1 O2- 2 a 0.724 0.601 0.435 1. 0 d
O2 O2- 2 a 0.556 0.154 0.437 1. 0 d
O3 O2- 2 a 0.935 0.221 0.359 1. 0 d
O4 O2- 2 a 0.286 0.689 0.302 1. 0 d
loop_
_atom_type_symbol
_atom_type_oxidation_number
Na1+ 1.000
Zn2+ 2.000
Si4+ 4.000
O2- -2.000
|
1009031.cif | #------------------------------------------------------------------------------
#$Date: 2023-11-14 20:05:30 +0200 (Tue, 14 Nov 2023) $
#$Revision: 287588 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/00/90/1009031.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_1009031
loop_
_publ_author_name
'Waser, J.'
'Levy, H. A.'
'Peterson, S. W.'
_publ_section_title
;
The structure of PdO
Locality: synthetic
;
_journal_name_full 'Acta Crystallographica'
_journal_page_first 661
_journal_page_last 663
_journal_paper_doi 10.1107/S0365110X53001800
_journal_volume 6
_journal_year 1953
_chemical_compound_source synthetic
_chemical_formula_structural 'Pd O'
_chemical_formula_sum 'O Pd'
_chemical_name_mineral Palladinite
_chemical_name_systematic 'Palladium oxide'
_space_group_IT_number 131
_space_group_name_Hall '-P 4c 2 (x,y+1/2,z)'
_space_group_name_H-M_alt 'P 42/m m c (a,b+1/2,c)'
_symmetry_cell_setting tetragonal
_symmetry_Int_Tables_number 131
_symmetry_space_group_name_H-M 'P 42/m m c (a,b+1/2,c)'
_cell_angle_alpha 90
_cell_angle_beta 90
_cell_angle_gamma 90
_cell_formula_units_Z 2
_cell_length_a 3.03(1)
_cell_length_b 3.03(1)
_cell_length_c 5.33(2)
_cell_volume 48.9
_exptl_crystal_density_diffrn 8.308
_cod_original_sg_symbol_H-M 'P 42/m m c S'
_cod_database_code 1009031
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
-x,-y,z
1/2-y,1/2+x,1/2+z
1/2+y,1/2-x,1/2+z
-x,y,-z
x,-y,-z
1/2+y,1/2+x,1/2-z
1/2-y,1/2-x,1/2-z
-x,-y,-z
x,y,-z
1/2+y,1/2-x,1/2-z
1/2-y,1/2+x,1/2-z
x,-y,z
-x,y,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
Pd1 Pd2+ 2 a 0. 0. 0. 1. 0 d
O1 O2- 2 f 0.5 0. 0.25 1. 0 d
loop_
_atom_type_symbol
_atom_type_oxidation_number
Pd2+ 2.000
O2- -2.000
loop_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 ChemSpider 66602
_database_code_amcsd 0009157
|
1009032.cif | #------------------------------------------------------------------------------
#$Date: 2015-01-27 21:58:39 +0200 (Tue, 27 Jan 2015) $
#$Revision: 130149 $
#$URL: svn://www.crystallography.net/cod/cif/1/00/90/1009032.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_1009032
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 'Th B6'
_chemical_formula_sum 'B6 Th'
_chemical_name_systematic 'Thorium boride (1/6)'
_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 4.1132
_cell_length_b 4.1132
_cell_length_c 4.1132
_cell_volume 69.6
_cod_database_code 1009032
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
Th1 Th0 1 b 0.5 0.5 0.5 1. 0 d
B1 B0 6 e 0.293 0. 0. 1. 0 d
loop_
_atom_type_symbol
_atom_type_oxidation_number
Th0 0.000
B0 0.000
|
1009033.cif | #------------------------------------------------------------------------------
#$Date: 2015-01-27 21:58:39 +0200 (Tue, 27 Jan 2015) $
#$Revision: 130149 $
#$URL: svn://www.crystallography.net/cod/cif/1/00/90/1009033.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_1009033
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_compound_source synthetic
_chemical_formula_structural 'Fe2 O3 (Ca O)2'
_chemical_formula_sum 'Ca2 Fe2 O5'
_chemical_name_mineral Srebrodolskite
_chemical_name_systematic 'Diiron(III) dicalcium 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 4
_cell_length_a 5.64
_cell_length_b 14.68
_cell_length_c 5.39
_cell_volume 446.3
_exptl_crystal_density_meas 4.04
_refine_ls_R_factor_all 0.147
_cod_database_code 1009033
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. 1. 0 d
Fe2 Fe3+ 4 c -0.072 0.25 -0.055 1. 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
Ca2+ 2.000
O2- -2.000
|
1009034.cif | #------------------------------------------------------------------------------
#$Date: 2015-01-27 21:58:39 +0200 (Tue, 27 Jan 2015) $
#$Revision: 130149 $
#$URL: svn://www.crystallography.net/cod/cif/1/00/90/1009034.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_1009034
loop_
_publ_author_name
'Bertaut, F'
'Blum, P'
_publ_section_title
;
Structure d'une nouvelle variete de ferrite de sodium (Fe Na O2)
;
_journal_coden_ASTM COREAF
_journal_name_full
;
Comptes Rendus Hebdomadaires des Seances de l'Academie des Sciences
(1884 - 1965)
;
_journal_page_first 429
_journal_page_last 431
_journal_volume 239
_journal_year 1954
_chemical_formula_structural 'Na Fe O2'
_chemical_formula_sum 'Fe Na O2'
_chemical_name_systematic 'Sodium iron(III) oxide - $-beta'
_space_group_IT_number 33
_symmetry_cell_setting orthorhombic
_symmetry_Int_Tables_number 33
_symmetry_space_group_name_Hall 'P 2c -2n'
_symmetry_space_group_name_H-M 'P n a 21'
_cell_angle_alpha 90
_cell_angle_beta 90
_cell_angle_gamma 90
_cell_formula_units_Z 4
_cell_length_a 5.672
_cell_length_b 7.136
_cell_length_c 5.377
_cell_volume 217.6
_exptl_crystal_density_meas 3.38
_cod_database_code 1009034
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
-x,-y,1/2+z
1/2-x,1/2+y,1/2+z
1/2+x,1/2-y,z
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_symmetry_multiplicity
_atom_site_Wyckoff_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
_atom_site_attached_hydrogens
_atom_site_calc_flag
Fe1 Fe3+ 4 a 0.075 0.128 0. 1. 0 d
Na1 Na1+ 4 a 0.4 0.135 0.5 1. 0 d
O1 O2- 4 a 0.05 0.1 0.33 1. 0 d
O2 O2- 4 a 0.38 0.125 -0.1 1. 0 d
loop_
_atom_type_symbol
_atom_type_oxidation_number
Fe3+ 3.000
Na1+ 1.000
O2- -2.000
|
1009035.cif | #------------------------------------------------------------------------------
#$Date: 2015-01-27 21:58:39 +0200 (Tue, 27 Jan 2015) $
#$Revision: 130149 $
#$URL: svn://www.crystallography.net/cod/cif/1/00/90/1009035.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_1009035
loop_
_publ_author_name
'Bertaut, F'
'Blum, P'
_publ_section_title 'Etude des borures de chrome.'
_journal_coden_ASTM COREAF
_journal_name_full
;
Comptes Rendus Hebdomadaires des Seances de l'Academie des Sciences
(1884 - 1965)
;
_journal_page_first 1055
_journal_page_last 1056
_journal_volume 236
_journal_year 1953
_chemical_formula_structural 'Cr5 B3'
_chemical_formula_sum 'B3 Cr5'
_chemical_name_systematic 'Chromium bromide (5/3)'
_space_group_IT_number 140
_symmetry_cell_setting tetragonal
_symmetry_Int_Tables_number 140
_symmetry_space_group_name_Hall '-I 4 2c'
_symmetry_space_group_name_H-M 'I 4/m c m'
_cell_angle_alpha 90
_cell_angle_beta 90
_cell_angle_gamma 90
_cell_formula_units_Z 4
_cell_length_a 5.46
_cell_length_b 5.46
_cell_length_c 10.64
_cell_volume 317.2
_cod_database_code 1009035
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
-x,-y,z
x,-y,1/2+z
-x,y,1/2+z
-y,x,z
y,-x,z
y,x,1/2+z
-y,-x,1/2+z
-x,-y,-z
x,y,-z
-x,y,1/2-z
x,-y,1/2-z
y,-x,-z
-y,x,-z
-y,-x,1/2-z
y,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,z
1/2-x,1/2+y,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,z
1/2-y,1/2-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,-z
1/2+x,1/2-y,-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,-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
Cr1 Cr0 16 l 0.166 0.666 0.15 1. 0 d
Cr2 Cr0 4 c 0. 0. 0. 1. 0 d
B1 B0 4 a 0. 0. 0.25 1. 0 d
B2 B0 8 h 0.625 0.125 0. 1. 0 d
loop_
_atom_type_symbol
_atom_type_oxidation_number
Cr0 0.000
B0 0.000
|
1009036.cif | #------------------------------------------------------------------------------
#$Date: 2015-01-27 21:58:39 +0200 (Tue, 27 Jan 2015) $
#$Revision: 130149 $
#$URL: svn://www.crystallography.net/cod/cif/1/00/90/1009036.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_1009036
loop_
_publ_author_name
'Bertaut, E F'
'Blum, P'
'Magnano, G'
_publ_section_title
;
Structure des vanadite, chromite et ferrite monocalciques
;
_journal_coden_ASTM BUFCAE
_journal_name_full
;
Bulletin de la Societe Francaise de Mineralogie et de Cristallographie
(72,1949-100,1977)
;
_journal_page_first 536
_journal_page_last 561
_journal_volume 79
_journal_year 1956
_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
_refine_ls_R_factor_all 0.15
_cod_database_code 1009036
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 0.109 0.068 0.25 1. 0 d
V2 V3+ 4 c 0.606 0.077 0.25 1. 0 d
Ca1 Ca2+ 4 c 0.35 0.242 0.25 1. 0 d
O1 O2- 4 c 0.648 0.289 0.25 1. 0 d
O2 O2- 4 c -0.016 0.387 0.25 1. 0 d
O3 O2- 4 c 0.225 0.47 0.25 1. 0 d
O4 O2- 4 c -0.078 0.071 0.25 1. 0 d
loop_
_atom_type_symbol
_atom_type_oxidation_number
V3+ 3.000
Ca2+ 2.000
O2- -2.000
|
1009037.cif | #------------------------------------------------------------------------------
#$Date: 2015-01-27 21:58:39 +0200 (Tue, 27 Jan 2015) $
#$Revision: 130149 $
#$URL: svn://www.crystallography.net/cod/cif/1/00/90/1009037.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_1009037
loop_
_publ_author_name
'Hodeau, J L'
'Marezio, M'
'Roucau, C'
'Ayroles, R'
'Meerschaut, A'
'Rouxel, J'
'Monceau, P'
_publ_section_title
;
Charge density waves in Nb Se3 at 145 K: Crystal structures x-ray and
electron diffraction studies
;
_journal_coden_ASTM JPSOAW
_journal_name_full 'Journal of Physics C'
_journal_page_first 4117
_journal_page_last 4134
_journal_paper_doi 10.1088/0022-3719/11/20/009
_journal_volume 11
_journal_year 1978
_chemical_formula_structural 'Nb Se3'
_chemical_formula_sum 'Nb Se3'
_chemical_name_systematic 'Niobium selenide (1/3)'
_space_group_IT_number 11
_symmetry_cell_setting monoclinic
_symmetry_Int_Tables_number 11
_symmetry_space_group_name_Hall '-P 2yb'
_symmetry_space_group_name_H-M 'P 1 21/m 1'
_cell_angle_alpha 90
_cell_angle_beta 109.47(1)
_cell_angle_gamma 90
_cell_formula_units_Z 6
_cell_length_a 10.009(1)
_cell_length_b 3.4805(6)
_cell_length_c 15.629(2)
_cell_volume 513.3
_refine_ls_R_factor_all 0.046
_cod_database_code 1009037
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
-x,1/2+y,-z
-x,-y,-z
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
Nb1 Nb5+ 2 e 0.6532(3) 0.25 0.1185(2) 1. 0 d
Nb2 Nb5+ 2 e 0.3162(3) 0.75 0.2059(2) 1. 0 d
Nb3 Nb5+ 2 e 0.2942(3) 0.25 0.4613(2) 1. 0 d
Se1 Se2- 2 e 0.4421(3) 0.75 0.0665(2) 1. 0 d
Se2 Se2- 2 e 0.8344(3) 0.75 0.0877(2) 1. 0 d
Se3 Se2- 2 e 0.8035(3) 0.75 0.2390(2) 1. 0 d
Se4 Se2- 2 e 0.1644(3) 0.25 0.0869(2) 1. 0 d
Se5 Se2- 2 e 0.1788(3) 0.25 0.2759(2) 1. 0 d
Se6 Se2- 2 e 0.5273(3) 0.25 0.2488(2) 1. 0 d
Se7 Se1- 2 e 0.0826(3) 0.75 0.4246(2) 1. 0 d
Se8 Se2- 2 e 0.4441(3) 0.75 0.4054(2) 1. 0 d
Se9 Se1- 2 e 0.2443(3) 0.75 0.5755(2) 1. 0 d
loop_
_atom_type_symbol
_atom_type_oxidation_number
Nb5+ 5.000
Se2- -2.000
Se1- -1.000
|
1009038.cif | #------------------------------------------------------------------------------
#$Date: 2015-01-27 21:58:39 +0200 (Tue, 27 Jan 2015) $
#$Revision: 130149 $
#$URL: svn://www.crystallography.net/cod/cif/1/00/90/1009038.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_1009038
loop_
_publ_author_name
'Bertaut, F'
'Deschamps, A'
'Pauthenet, R'
_publ_section_title
;
Etude de la substitution de Fe par Al, Ga et Cr dans l'hexaferrite de
baryum, Ba O, (Fe2 O3)6
;
_journal_coden_ASTM COREAF
_journal_name_full
;
Comptes Rendus Hebdomadaires des Seances de l'Academie des Sciences
(1884 - 1965)
;
_journal_page_first 2594
_journal_page_last 2597
_journal_volume 246
_journal_year 1958
_chemical_formula_structural 'Ba Fe12 O19'
_chemical_formula_sum 'Ba Fe12 O19'
_chemical_name_systematic 'Barium dodecairon(III) oxide'
_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 5.889
_cell_length_b 5.889
_cell_length_c 23.18199
_cell_volume 696.2
_cod_database_code 1009038
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
-y,x-y,z
y-x,-x,z
-y,-x,z
y-x,y,z
x,x-y,z
-x,-y,-z
y,y-x,-z
x-y,x,-z
y,x,-z
x-y,-y,-z
-x,y-x,-z
-x,-y,1/2+z
y,y-x,1/2+z
x-y,x,1/2+z
y,x,1/2+z
x-y,-y,1/2+z
-x,y-x,1/2+z
x,y,1/2-z
-y,x-y,1/2-z
y-x,-x,1/2-z
-y,-x,1/2-z
y-x,y,1/2-z
x,x-y,1/2-z
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_symmetry_multiplicity
_atom_site_Wyckoff_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
_atom_site_attached_hydrogens
_atom_site_calc_flag
Ba1 Ba2+ 2 d 0.6667 0.3333 0.25 1. 0 d
Fe1 Fe3+ 2 a 0. 0. 0. 1. 0 d
Fe2 Fe3+ 4 e 0. 0. 0.257 0.5 0 d
Fe3 Fe3+ 4 f 0.3333 0.6667 0.027 1. 0 d
Fe4 Fe3+ 4 f 0.3333 0.6667 0.19 1. 0 d
Fe5 Fe3+ 12 k 0.169 0.338 -0.108 1. 0 d
O1 O2- 12 k -1. -1. -1. 3.17 0 dum
loop_
_atom_type_symbol
_atom_type_oxidation_number
Ba2+ 2.000
Fe3+ 3.000
O2- -2.000
|
1009039.cif | #------------------------------------------------------------------------------
#$Date: 2016-02-14 16:26:36 +0200 (Sun, 14 Feb 2016) $
#$Revision: 176435 $
#$URL: svn://www.crystallography.net/cod/cif/1/00/90/1009039.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_1009039
loop_
_publ_author_name
'Sapina, F'
'Gomez-Romero, P'
'Marcos, M D'
'Amoros, P'
'Ibanez, R'
'Beltran, D'
'Navarro, R'
'Rillo, C'
'Lera, F'
_publ_section_title
;
Two new cobalt(II) compounds exhibiting weak ferromagnetism: magnetic
susceptibility study of Co H P O3 . H2 O and Co Cl (H2 P O2) . (H2 O)
and crystal structure of Co H P O3 . H2 O
;
_journal_coden_ASTM EJSCE5
_journal_name_full
;
European Journal of Solid State Inorganic Chemistry
;
_journal_page_first 603
_journal_page_last 617
_journal_volume 26
_journal_year 1989
_chemical_formula_structural 'Co (H P O3) (H2 O)'
_chemical_formula_sum 'Co H3 O4 P'
_chemical_name_systematic 'Cobalt hydrogenphosphate(III) hydrate'
_space_group_IT_number 29
_symmetry_cell_setting orthorhombic
_symmetry_Int_Tables_number 29
_symmetry_space_group_name_Hall 'P 2c -2ac'
_symmetry_space_group_name_H-M 'P c a 21'
_cell_angle_alpha 90
_cell_angle_beta 90
_cell_angle_gamma 90
_cell_formula_units_Z 8
_cell_length_a 8.984(2)
_cell_length_b 7.918(2)
_cell_length_c 10.139(8)
_cell_volume 721.2
_refine_ls_R_factor_all 0.036
_cod_original_formula_sum 'H3 Co O4 P'
_cod_database_code 1009039
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
-x,-y,1/2+z
1/2-x,y,1/2+z
1/2+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
Co1 Co2+ 4 a 0.09382(9) 0.1250(1) 0.08 1. 0 d
Co2 Co2+ 4 a -0.0952 -0.1302(1) -0.06374(8) 1. 0 d
P1 P3+ 4 a 0.2465(2) -0.2304(2) -0.0232(2) 1. 0 d
P2 P3+ 4 a 0.0921(1) 0.1325(2) -0.2430(2) 1. 0 d
O1 O2- 4 a 0.0602(6) 0.3826(6) 0.1242(5) 1. 2 d
O2 O2- 4 a -0.0654(5) -0.3811(6) -0.1089(4) 1. 2 d
O3 O2- 4 a 0.1128(5) -0.1352(5) 0.0272(4) 1. 0 d
O4 O2- 4 a 0.2696(5) -0.4014(6) 0.0402(4) 1. 0 d
O5 O2- 4 a -0.1113(4) 0.1215(5) -0.0153(5) 1. 0 d
O6 O2- 4 a 0.1862(5) 0.1521(6) -0.1179(4) 1. 0 d
O7 O2- 4 a 0.3134(5) 0.1594(6) 0.1347(4) 1. 0 d
O8 O2- 4 a -0.0061(4) 0.0368(4) 0.2540(4) 1. 0 d
H1 H1+ 4 a 0.220(6) -0.267(8) -0.161(7) 1. 0 d
H2 H1+ 4 a -0.010(6) 0.280(6) -0.252(7) 1. 0 d
H3 H1+ 4 a 0.114(8) 0.46(1) 0.104(7) 1. 0 d
H4 H1+ 4 a -0.045(8) 0.404(9) 0.107(7) 1. 0 d
H5 H1+ 4 a -0.136(7) -0.44(1) -0.071(6) 1. 0 d
H6 H1+ 4 a 0.059(7) 0.395(8) 0.314(6) 1. 0 d
loop_
_atom_type_symbol
_atom_type_oxidation_number
Co2+ 2.000
P3+ 3.000
O2- -2.000
H1+ 1.000
|
1009040.cif | #------------------------------------------------------------------------------
#$Date: 2015-01-27 21:58:39 +0200 (Tue, 27 Jan 2015) $
#$Revision: 130149 $
#$URL: svn://www.crystallography.net/cod/cif/1/00/90/1009040.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_1009040
loop_
_publ_author_name
'Nardin, M'
'Lorthioir, C'
'Barberon, M M'
'Madar, R'
'Fruchart, E'
'Fruchart, R'
_publ_section_title
;
Etude de cinq nouveaus nitrures M Cr3 N de type perovskite
;
_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 2168
_journal_page_last 2171
_journal_volume 274
_journal_year 1972
_chemical_formula_structural 'Ir Mn3 N'
_chemical_formula_sum 'Ir Mn3 N'
_chemical_name_systematic 'Iridium manganese nitride (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 3.913
_cell_length_b 3.913
_cell_length_c 3.913
_cell_volume 59.9
_cod_database_code 1009040
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
Ir1 Ir0 1 a 0. 0. 0. 1. 0 d
Mn1 Mn0 3 c 0. 0.5 0.5 1. 0 d
N1 N0 1 b 0.5 0.5 0.5 1. 0 d
loop_
_atom_type_symbol
_atom_type_oxidation_number
Ir0 0.000
Mn0 0.000
N0 0.000
|
1009041.cif | #------------------------------------------------------------------------------
#$Date: 2016-02-18 17:37:37 +0200 (Thu, 18 Feb 2016) $
#$Revision: 176729 $
#$URL: svn://www.crystallography.net/cod/cif/1/00/90/1009041.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_1009041
loop_
_publ_author_name
'Eisenmann, B'
'Klein, J'
_publ_section_title
;
Na5 Sn Sb3 and K8 Sn Sb4, zwei neue Zintlphasennn mit tetraedrischen Sn
Sb4-Baueinheiten
;
_journal_coden_ASTM ZNBSEN
_journal_name_full
;
Zeitschrift fuer Naturforschung, Teil B. Anorganische Chemie,
Organische Chemie (42,1987-)
;
_journal_page_first 1156
_journal_page_last 1160
_journal_volume 43
_journal_year 1988
_chemical_formula_structural 'K8 Sn Sb4'
_chemical_formula_sum 'K8 Sb4 Sn'
_chemical_name_systematic 'Potassium tin antimonide (8/1/4)'
_space_group_IT_number 227
_symmetry_cell_setting cubic
_symmetry_space_group_name_Hall 'F 4d 2 3 -1d'
_symmetry_space_group_name_H-M 'F d -3 m :1'
_cell_angle_alpha 90
_cell_angle_beta 90
_cell_angle_gamma 90
_cell_formula_units_Z 8
_cell_length_a 16.27899(300)
_cell_length_b 16.27899
_cell_length_c 16.27899
_cell_volume 4314.0
_refine_ls_R_factor_all 0.054
_cod_original_sg_symbol_H-M 'F d -3 m S'
_cod_database_code 1009041
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
1/4-x,1/4-y,1/4-z
1/4-y,1/4-z,1/4-x
1/4-z,1/4-x,1/4-y
1/4-x,1/4-z,1/4-y
1/4-y,1/4-x,1/4-z
1/4-z,1/4-y,1/4-x
1/4-x,1/4+y,1/4+z
1/4-y,1/4+z,1/4+x
1/4-z,1/4+x,1/4+y
1/4-x,1/4+z,1/4+y
1/4-y,1/4+x,1/4+z
1/4-z,1/4+y,1/4+x
1/4+x,1/4-y,1/4+z
1/4+y,1/4-z,1/4+x
1/4+z,1/4-x,1/4+y
1/4+x,1/4-z,1/4+y
1/4+y,1/4-x,1/4+z
1/4+z,1/4-y,1/4+x
1/4+x,1/4+y,1/4-z
1/4+y,1/4+z,1/4-x
1/4+z,1/4+x,1/4-y
1/4+x,1/4+z,1/4-y
1/4+y,1/4+x,1/4-z
1/4+z,1/4+y,1/4-x
x,1/2+y,1/2+z
1/2+x,y,1/2+z
1/2+x,1/2+y,z
y,1/2+z,1/2+x
1/2+y,z,1/2+x
1/2+y,1/2+z,x
z,1/2+x,1/2+y
1/2+z,x,1/2+y
1/2+z,1/2+x,y
x,1/2+z,1/2+y
1/2+x,z,1/2+y
1/2+x,1/2+z,y
y,1/2+x,1/2+z
1/2+y,x,1/2+z
1/2+y,1/2+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
1/4-x,3/4-y,3/4-z
3/4-x,1/4-y,3/4-z
3/4-x,3/4-y,1/4-z
1/4-y,3/4-z,3/4-x
3/4-y,1/4-z,3/4-x
3/4-y,3/4-z,1/4-x
1/4-z,3/4-x,3/4-y
3/4-z,1/4-x,3/4-y
3/4-z,3/4-x,1/4-y
1/4-x,3/4-z,3/4-y
3/4-x,1/4-z,3/4-y
3/4-x,3/4-z,1/4-y
1/4-y,3/4-x,3/4-z
3/4-y,1/4-x,3/4-z
3/4-y,3/4-x,1/4-z
1/4-z,3/4-y,3/4-x
3/4-z,1/4-y,3/4-x
3/4-z,3/4-y,1/4-x
1/4-x,3/4+y,3/4+z
3/4-x,1/4+y,3/4+z
3/4-x,3/4+y,1/4+z
1/4-y,3/4+z,3/4+x
3/4-y,1/4+z,3/4+x
3/4-y,3/4+z,1/4+x
1/4-z,3/4+x,3/4+y
3/4-z,1/4+x,3/4+y
3/4-z,3/4+x,1/4+y
1/4-x,3/4+z,3/4+y
3/4-x,1/4+z,3/4+y
3/4-x,3/4+z,1/4+y
1/4-y,3/4+x,3/4+z
3/4-y,1/4+x,3/4+z
3/4-y,3/4+x,1/4+z
1/4-z,3/4+y,3/4+x
3/4-z,1/4+y,3/4+x
3/4-z,3/4+y,1/4+x
1/4+x,3/4-y,3/4+z
3/4+x,1/4-y,3/4+z
3/4+x,3/4-y,1/4+z
1/4+y,3/4-z,3/4+x
3/4+y,1/4-z,3/4+x
3/4+y,3/4-z,1/4+x
1/4+z,3/4-x,3/4+y
3/4+z,1/4-x,3/4+y
3/4+z,3/4-x,1/4+y
1/4+x,3/4-z,3/4+y
3/4+x,1/4-z,3/4+y
3/4+x,3/4-z,1/4+y
1/4+y,3/4-x,3/4+z
3/4+y,1/4-x,3/4+z
3/4+y,3/4-x,1/4+z
1/4+z,3/4-y,3/4+x
3/4+z,1/4-y,3/4+x
3/4+z,3/4-y,1/4+x
1/4+x,3/4+y,3/4-z
3/4+x,1/4+y,3/4-z
3/4+x,3/4+y,1/4-z
1/4+y,3/4+z,3/4-x
3/4+y,1/4+z,3/4-x
3/4+y,3/4+z,1/4-x
1/4+z,3/4+x,3/4-y
3/4+z,1/4+x,3/4-y
3/4+z,3/4+x,1/4-y
1/4+x,3/4+z,3/4-y
3/4+x,1/4+z,3/4-y
3/4+x,3/4+z,1/4-y
1/4+y,3/4+x,3/4-z
3/4+y,1/4+x,3/4-z
3/4+y,3/4+x,1/4-z
1/4+z,3/4+y,3/4-x
3/4+z,1/4+y,3/4-x
3/4+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
K1 K1+ 16 c 0.125 0.125 0.125 1. 0 d
K2 K1+ 48 f 0.2737 0. 0. 1. 0 d
Sn1 Sn4+ 8 a 0. 0. 0. 1. 0 d
Sb1 Sb3- 32 e 0.3528 0.3528 0.3528 1. 0 d
loop_
_atom_type_symbol
_atom_type_oxidation_number
K1+ 1.000
Sn4+ 4.000
Sb3- -3.000
|
1009042.cif | #------------------------------------------------------------------------------
#$Date: 2015-01-27 21:58:39 +0200 (Tue, 27 Jan 2015) $
#$Revision: 130149 $
#$URL: svn://www.crystallography.net/cod/cif/1/00/90/1009042.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_1009042
loop_
_publ_author_name
'Ballestracci, R'
'Bertaut, E-F'
_publ_section_title
;
Etude cristallographique de nouvaux seleniures des terres rares et de
sodium
;
_journal_coden_ASTM BUFCAE
_journal_name_full
;
Bulletin de la Societe Francaise de Mineralogie et de Cristallographie
(72,1949-100,1977)
;
_journal_page_first 136
_journal_page_last 138
_journal_volume 88
_journal_year 1965
_chemical_formula_structural 'Na La Se2'
_chemical_formula_sum 'La Na Se2'
_chemical_name_systematic 'Sodium lanthanum selenide'
_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 2
_cell_length_a 6.105
_cell_length_b 6.105
_cell_length_c 6.105
_cell_volume 227.5
_cod_database_code 1009042
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
Na1 Na1+ 4 a 0. 0. 0. 0.5 0 d
La1 La3+ 4 a 0. 0. 0. 0.5 0 d
Se1 Se2- 4 b 0.5 0.5 0.5 1. 0 d
loop_
_atom_type_symbol
_atom_type_oxidation_number
Na1+ 1.000
La3+ 3.000
Se2- -2.000
|
1009043.cif | #------------------------------------------------------------------------------
#$Date: 2015-01-27 21:58:39 +0200 (Tue, 27 Jan 2015) $
#$Revision: 130149 $
#$URL: svn://www.crystallography.net/cod/cif/1/00/90/1009043.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_1009043
loop_
_publ_author_name
'Bertaut, F'
_publ_section_title 'La structure de sulfure de fer'
_journal_coden_ASTM JPRAAJ
_journal_name_full 'Journal de Physique et du Radium'
_journal_page_first 775
_journal_page_last 775
_journal_volume 15
_journal_year 1954
_chemical_compound_source synthetic
_chemical_formula_structural 'Fe S'
_chemical_formula_sum 'Fe S'
_chemical_name_mineral 'Troilite 2H'
_chemical_name_systematic 'Iron sulfide - LT'
_space_group_IT_number 190
_symmetry_cell_setting hexagonal
_symmetry_Int_Tables_number 190
_symmetry_space_group_name_Hall 'P -6c -2c'
_symmetry_space_group_name_H-M 'P -6 2 c'
_cell_angle_alpha 90
_cell_angle_beta 90
_cell_angle_gamma 120
_cell_formula_units_Z 12
_cell_length_a 5.968
_cell_length_b 5.968
_cell_length_c 11.74
_cell_volume 362.1
_exptl_crystal_density_meas 4.8
_refine_ls_R_factor_all 0.195
_cod_database_code 1009043
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
-y,x-y,z
y-x,-x,z
x,y,1/2-z
-y,x-y,1/2-z
y-x,-x,1/2-z
y,x,1/2+z
x-y,-y,1/2+z
-x,y-x,1/2+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
Fe1 Fe2+ 12 i 0.36 0.04 0.125 1. 0 d
S1 S2- 2 a 0. 0. 0. 1. 0 d
S2 S2- 4 f 0.3333 0.6667 0.016 1. 0 d
S3 S2- 6 h 0.6667 0. 0.25 1. 0 d
loop_
_atom_type_symbol
_atom_type_oxidation_number
Fe2+ 2.000
S2- -2.000
|
1009044.cif | #------------------------------------------------------------------------------
#$Date: 2015-01-27 21:58:39 +0200 (Tue, 27 Jan 2015) $
#$Revision: 130149 $
#$URL: svn://www.crystallography.net/cod/cif/1/00/90/1009044.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_1009044
loop_
_publ_author_name
'Fruchart, D'
'Bertaut, E F'
'Madar, R'
'Lorthioir, G'
'Fruchart, R'
_publ_section_title
;
Structure magnetique et rotation de spin de Mn3 Ni N
;
_journal_coden_ASTM SSCOA4
_journal_name_full 'Solid State Communications'
_journal_page_first 1793
_journal_page_last 1797
_journal_paper_doi 10.1016/0038-1098(71)90092-5
_journal_volume 9
_journal_year 1971
_chemical_formula_structural 'Mn3 Ni N'
_chemical_formula_sum 'Mn3 N Ni'
_chemical_name_systematic 'Manganese nickel nitride (3/1/1)'
_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 3.886
_cell_length_b 3.886
_cell_length_c 3.886
_cell_volume 58.7
_refine_ls_R_factor_all 0.06
_cod_database_code 1009044
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
Ni1 Ni0 1 a 0. 0. 0. 1. 0 d
Mn1 Mn0 3 c 0. 0.5 0.5 1. 0 d
N1 N0 1 b 0.5 0.5 0.5 1. 0 d
loop_
_atom_type_symbol
_atom_type_oxidation_number
Ni0 0.000
Mn0 0.000
N0 0.000
|
1009045.cif | #------------------------------------------------------------------------------
#$Date: 2015-01-27 21:58:39 +0200 (Tue, 27 Jan 2015) $
#$Revision: 130149 $
#$URL: svn://www.crystallography.net/cod/cif/1/00/90/1009045.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_1009045
loop_
_publ_author_name
'Nardin, M'
'Lorthioir, G'
'Barberon, M M'
'Madar, R'
'Fruchart, E'
'Fruchart, R'
_publ_section_title
;
Etude de cinq nouveaux nitrures M Cr3 N de type perovskite
;
_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 2168
_journal_page_last 2171
_journal_volume 274
_journal_year 1972
_chemical_formula_structural 'Mn3 Pd N'
_chemical_formula_sum 'Mn3 N Pd'
_chemical_name_systematic 'Manganese palladium nitride (3/1/1)'
_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 3.979
_cell_length_b 3.979
_cell_length_c 3.979
_cell_volume 63.0
_refine_ls_R_factor_all 0.06
_cod_database_code 1009045
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
Pd1 Pd0 1 a 0. 0. 0. 1. 0 d
Mn2 Mn0 3 c 0. 0.5 0.5 1. 0 d
N1 N0 1 b 0.5 0.5 0.5 1. 0 d
loop_
_atom_type_symbol
_atom_type_oxidation_number
Pd0 0.000
Mn0 0.000
N0 0.000
|
1009046.cif | #------------------------------------------------------------------------------
#$Date: 2015-01-27 21:58:39 +0200 (Tue, 27 Jan 2015) $
#$Revision: 130149 $
#$URL: svn://www.crystallography.net/cod/cif/1/00/90/1009046.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_1009046
loop_
_publ_author_name
'Nardin, M'
'Lorthioir, G'
'Barberon, M M'
'Madar, R'
'Fruchart, E'
'Fruchart, R'
_publ_section_title
;
Etude de cinq nouveaux nitrures M Cr3 N de type perovskite
;
_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 2168
_journal_page_last 2171
_journal_volume 274
_journal_year 1972
_chemical_formula_structural 'Mn3 Pt N'
_chemical_formula_sum 'Mn3 N Pt'
_chemical_name_systematic 'Manganese platinum nitride (3/1/1)'
_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 3.972
_cell_length_b 3.972
_cell_length_c 3.972
_cell_volume 62.7
_refine_ls_R_factor_all 0.06
_cod_database_code 1009046
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
Pt1 Pt0 1 a 0. 0. 0. 1. 0 d
Mn1 Mn0 3 c 0. 0.5 0.5 1. 0 d
N1 N0 1 b 0.5 0.5 0.5 1. 0 d
loop_
_atom_type_symbol
_atom_type_oxidation_number
Pt0 0.000
Mn0 0.000
N0 0.000
|
1009047.cif | #------------------------------------------------------------------------------
#$Date: 2016-02-14 16:26:36 +0200 (Sun, 14 Feb 2016) $
#$Revision: 176435 $
#$URL: svn://www.crystallography.net/cod/cif/1/00/90/1009047.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_1009047
loop_
_publ_author_name
'Kren, E'
'Barberon, M M'
'Fruchart, R'
_publ_section_title
;
Neutron diffraction study of the hexagonal nitrides Mn3 Rh N0.2 and Mn3
Pt N0.25
;
_journal_coden_ASTM IJMNAE
_journal_name_full 'International Journal of Magnetism'
_journal_page_first 341
_journal_page_last 344
_journal_volume 1
_journal_year 1971
_chemical_formula_structural 'Mn3 Pt N0.25'
_chemical_formula_sum 'Mn3 N0.25 Pt'
_chemical_name_systematic 'Manganese platinum nitride (3/1/0.25)'
_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 5.496(1)
_cell_length_b 5.496
_cell_length_c 4.500(1)
_cell_volume 117.7
_cod_original_formula_sum 'Mn3 N.25 Pt'
_cod_database_code 1009047
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
-y,x-y,z
y-x,-x,z
-y,-x,z
y-x,y,z
x,x-y,z
-x,-y,-z
y,y-x,-z
x-y,x,-z
y,x,-z
x-y,-y,-z
-x,y-x,-z
-x,-y,1/2+z
y,y-x,1/2+z
x-y,x,1/2+z
y,x,1/2+z
x-y,-y,1/2+z
-x,y-x,1/2+z
x,y,1/2-z
-y,x-y,1/2-z
y-x,-x,1/2-z
-y,-x,1/2-z
y-x,y,1/2-z
x,x-y,1/2-z
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_symmetry_multiplicity
_atom_site_Wyckoff_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
_atom_site_attached_hydrogens
_atom_site_calc_flag
Pt1 Pt0 2 c 0.3333 0.6667 0.25 1. 0 d
Mn1 Mn0 6 h 0.833 0.666 0.25 1. 0 d
N1 N0 2 a 0. 0. 0. 0.25 0 d
loop_
_atom_type_symbol
_atom_type_oxidation_number
Pt0 0.000
Mn0 0.000
N0 0.000
|
1009048.cif | #------------------------------------------------------------------------------
#$Date: 2015-01-27 21:58:39 +0200 (Tue, 27 Jan 2015) $
#$Revision: 130149 $
#$URL: svn://www.crystallography.net/cod/cif/1/00/90/1009048.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_1009048
loop_
_publ_author_name
'Nardin, M'
'Lorthioir, G'
'Barberon, M M'
'Madar, R'
'Fruchart, E'
'Fruchart, R'
_publ_section_title
;
Etude de cinq nouveaux nitrures M Cr3 N de type perovskite
;
_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 2168
_journal_page_last 2171
_journal_volume 274
_journal_year 1972
_chemical_formula_structural 'Mn3 Rh N'
_chemical_formula_sum 'Mn3 N Rh'
_chemical_name_systematic 'Manganese rhodium nitride (3/1/1)'
_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 3.938
_cell_length_b 3.938
_cell_length_c 3.938
_cell_volume 61.1
_cod_database_code 1009048
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
Rh1 Rh0 1 a 0. 0. 0. 1. 0 d
Mn1 Mn0 3 c 0. 0.5 0.5 1. 0 d
N1 N0 1 b 0.5 0.5 0.5 1. 0 d
loop_
_atom_type_symbol
_atom_type_oxidation_number
Rh0 0.000
Mn0 0.000
N0 0.000
|
1009049.cif | #------------------------------------------------------------------------------
#$Date: 2016-02-14 16:26:36 +0200 (Sun, 14 Feb 2016) $
#$Revision: 176435 $
#$URL: svn://www.crystallography.net/cod/cif/1/00/90/1009049.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_1009049
loop_
_publ_author_name
'Kren, E'
'Barberon, M M'
'Fruchart, R'
_publ_section_title
;
Neutron diffraction study of the hexagonal nitrides Mn3 Rh N0.2 and Mn3
Pt N0.25
;
_journal_coden_ASTM IJMNAE
_journal_name_full 'International Journal of Magnetism'
_journal_page_first 341
_journal_page_last 344
_journal_volume 1
_journal_year 1971
_chemical_formula_structural 'Mn3 Rh N0.2'
_chemical_formula_sum 'Mn3 N0.2 Rh'
_chemical_name_systematic 'Manganese rhodium nitride (3/1/0.2)'
_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 5.45(1)
_cell_length_b 5.45
_cell_length_c 4.45(1)
_cell_volume 114.5
_cod_original_formula_sum 'Mn3 N.2 Rh'
_cod_database_code 1009049
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
-y,x-y,z
y-x,-x,z
-y,-x,z
y-x,y,z
x,x-y,z
-x,-y,-z
y,y-x,-z
x-y,x,-z
y,x,-z
x-y,-y,-z
-x,y-x,-z
-x,-y,1/2+z
y,y-x,1/2+z
x-y,x,1/2+z
y,x,1/2+z
x-y,-y,1/2+z
-x,y-x,1/2+z
x,y,1/2-z
-y,x-y,1/2-z
y-x,-x,1/2-z
-y,-x,1/2-z
y-x,y,1/2-z
x,x-y,1/2-z
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_symmetry_multiplicity
_atom_site_Wyckoff_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
_atom_site_attached_hydrogens
_atom_site_calc_flag
Rh1 Rh0 2 c 0.3333 0.6667 0.25 1. 0 d
Mn1 Mn0 6 h 0.833 0.666 0.25 1. 0 d
N1 N0 2 a 0. 0. 0. 0.2 0 d
loop_
_atom_type_symbol
_atom_type_oxidation_number
Rh0 0.000
Mn0 0.000
N0 0.000
|
1009050.cif | #------------------------------------------------------------------------------
#$Date: 2015-01-27 21:58:39 +0200 (Tue, 27 Jan 2015) $
#$Revision: 130149 $
#$URL: svn://www.crystallography.net/cod/cif/1/00/90/1009050.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_1009050
loop_
_publ_author_name
'Nardin, M'
'Lorthioir, G'
'Barberon, M M'
'Madar, R'
'Fruchart, E'
'Fruchart, R'
_publ_section_title
;
Etude de cinq nouveaux nitrures M Cr3 N de type perovskite
;
_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 2168
_journal_page_last 2171
_journal_volume 274
_journal_year 1972
_chemical_formula_structural 'Mn3 Sn N'
_chemical_formula_sum 'Mn3 N Sn'
_chemical_name_systematic 'Manganese tin nitride (3/1/1)'
_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 4.06
_cell_length_b 4.06
_cell_length_c 4.06
_cell_volume 66.9
_cod_database_code 1009050
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
Sn1 Sn0 1 a 0. 0. 0. 1. 0 d
Mn2 Mn0 3 c 0. 0.5 0.5 1. 0 d
N1 N0 1 b 0.5 0.5 0.5 1. 0 d
loop_
_atom_type_symbol
_atom_type_oxidation_number
Sn0 0.000
Mn0 0.000
N0 0.000
|
1009051.cif | #------------------------------------------------------------------------------
#$Date: 2015-01-27 21:58:39 +0200 (Tue, 27 Jan 2015) $
#$Revision: 130149 $
#$URL: svn://www.crystallography.net/cod/cif/1/00/90/1009051.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_1009051
loop_
_publ_author_name
'Fruchart, D'
'Bertaut, E F'
'Madar, R'
'Fruchart, R'
_publ_section_title 'Diffraction neutronique de Mn3 Zn N'
_journal_coden_ASTM JPQCAK
_journal_issue 1
_journal_name_full 'Journal de Physique (Paris), Colloque.'
_journal_page_first 876
_journal_page_last 877
_journal_volume 32
_journal_year 1971
_chemical_formula_structural 'Mn3 Zn N'
_chemical_formula_sum 'Mn3 N Zn'
_chemical_name_systematic 'Manganese zinc nitride (3/1/1)'
_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 3.902
_cell_length_b 3.902
_cell_length_c 3.902
_cell_volume 59.4
_exptl_crystal_density_meas 5.69
_cod_database_code 1009051
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
Mn1 Mn0 3 c 0. 0.5 0.5 1. 0 d
Zn1 Zn0 1 a 0. 0. 0. 1. 0 d
N1 N0 1 b 0.5 0.5 0.5 1. 0 d
loop_
_atom_type_symbol
_atom_type_oxidation_number
Mn0 0.000
Zn0 0.000
N0 0.000
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