file_name stringlengths 11 11 | content stringlengths 1.16k 56.6M |
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1010476.cif | #------------------------------------------------------------------------------
#$Date: 2015-01-27 21:58:39 +0200 (Tue, 27 Jan 2015) $
#$Revision: 130149 $
#$URL: svn://www.crystallography.net/cod/cif/1/01/04/1010476.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_1010476
loop_
_publ_author_name
'Bjurstroem, T'
_publ_section_title
;
Roentgenanalyse der Systeme Eisen-Bor, Kobalt-Bor und Nickel-Bor
;
_journal_coden_ASTM ARKGAJ
_journal_name_full 'Arkiv foer Kemi, Mineralogi och Geologi, A'
_journal_page_first 1
_journal_page_last 12
_journal_volume 11
_journal_year 1933
_chemical_formula_structural 'Ni2 B'
_chemical_formula_sum 'B Ni2'
_chemical_name_systematic 'Nickel boride (2/1)'
_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 4
_cell_length_a 4.98
_cell_length_b 4.98
_cell_length_c 4.236
_cell_volume 105.1
_cod_database_code 1010476
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
Ni1 Ni0 8 i 0.167 0.167 0.25 1. 0 d
B1 B0 4 c 0.5 0. 0. 1. 0 d
loop_
_atom_type_symbol
_atom_type_oxidation_number
Ni0 0.000
B0 0.000
|
1010477.cif | #------------------------------------------------------------------------------
#$Date: 2015-01-27 21:58:39 +0200 (Tue, 27 Jan 2015) $
#$Revision: 130149 $
#$URL: svn://www.crystallography.net/cod/cif/1/01/04/1010477.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_1010477
loop_
_publ_author_name
'Bjurstroem, T'
_publ_section_title
;
Roentgenanalyse der Systeme Eisen-Bor, Kobalt-Bor und Nickel-Bor
;
_journal_coden_ASTM ARKGAJ
_journal_name_full 'Arkiv foer Kemi, Mineralogi och Geologi, A'
_journal_page_first 1
_journal_page_last 12
_journal_volume 11
_journal_year 1933
_chemical_formula_structural 'Fe B'
_chemical_formula_sum 'B Fe'
_chemical_name_systematic 'Iron boride (1/1)'
_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 4.053
_cell_length_b 5.495
_cell_length_c 2.946
_cell_volume 65.6
_cod_database_code 1010477
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
1/2-x,1/2+y,1/2-z
-x,-y,1/2+z
1/2+x,1/2-y,-z
-x,-y,-z
1/2+x,1/2-y,1/2+z
x,y,1/2-z
1/2-x,1/2+y,z
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_symmetry_multiplicity
_atom_site_Wyckoff_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
_atom_site_attached_hydrogens
_atom_site_calc_flag
Fe1 Fe0 4 c 0.125 0.18 0.25 1. 0 d
B1 B0 4 c -0.39 0.036 0.25 1. 0 d
loop_
_atom_type_symbol
_atom_type_oxidation_number
Fe0 0.000
B0 0.000
|
1010478.cif | #------------------------------------------------------------------------------
#$Date: 2015-01-27 21:58:39 +0200 (Tue, 27 Jan 2015) $
#$Revision: 130149 $
#$URL: svn://www.crystallography.net/cod/cif/1/01/04/1010478.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_1010478
loop_
_publ_author_name
'Bjurstroem, T'
_publ_section_title
;
Roentgenanalyse der Systeme Eisen-Bor, Kobalt-Bor und Nickel-Bor
;
_journal_coden_ASTM ARKGAJ
_journal_name_full 'Arkiv foer Kemi, Mineralogi och Geologi, A'
_journal_page_first 1
_journal_page_last 12
_journal_volume 11
_journal_year 1933
_chemical_formula_structural 'Co B'
_chemical_formula_sum 'B Co'
_chemical_name_systematic 'Cobalt boride (1/1)'
_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 3.948
_cell_length_b 5.243
_cell_length_c 3.307
_cell_volume 68.5
_cod_database_code 1010478
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
Co1 Co0 4 c 0.125 0.18 0.25 1. 0 d
B1 B0 4 c -0.36 0.037 0.25 1. 0 d
loop_
_atom_type_symbol
_atom_type_oxidation_number
Co0 0.000
B0 0.000
|
1010479.cif | #------------------------------------------------------------------------------
#$Date: 2017-09-11 16:25:09 +0300 (Mon, 11 Sep 2017) $
#$Revision: 200452 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/01/04/1010479.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_1010479
loop_
_publ_author_name
'Brown, C J'
'Cox, E G'
_publ_section_title
;
The Crystal Structure of Potassium Sulphamate
;
_journal_coden_ASTM JCSOA9
_journal_name_full 'Journal of the Chemical Society'
_journal_page_first 1
_journal_page_last 10
_journal_volume 1940
_journal_year 1940
_chemical_formula_structural 'N H2 S O3 K'
_chemical_formula_sum 'H2 K N O3 S'
_chemical_name_systematic 'Potassium amidosulfate'
_space_group_IT_number 57
_symmetry_cell_setting orthorhombic
_symmetry_Int_Tables_number 57
_symmetry_space_group_name_Hall '-P 2a 2ab'
_symmetry_space_group_name_H-M 'P b m a'
_cell_angle_alpha 90
_cell_angle_beta 90
_cell_angle_gamma 90
_cell_formula_units_Z 4
_cell_length_a 8.32
_cell_length_b 8.28
_cell_length_c 5.9
_cell_volume 406.4
_cod_database_code 1010479
_cod_depositor_comments
;
Removing dummy H atoms since the hydrogen atoms they represent are already
marked using the _atom_site_attached_hydrogens data item.
Antanas Vaitkus,
2017-09-11
;
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
-x,1/2+y,-z
1/2-x,-y,z
1/2+x,1/2-y,-z
-x,-y,-z
x,1/2-y,z
1/2+x,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
K1 K1+ 4 c 0.25 0. 0.663 1. 0 d
S1 S6+ 4 d 0.137 0.25 0.18 1. 0 d
N1 N3- 4 d 0.312 0.25 0.285 1. 2 d
O1 O2- 4 d 0.157 0.25 0.937 1. 0 d
O2 O2- 8 e 0.058 0.108 0.263 1. 0 d
loop_
_atom_type_symbol
_atom_type_oxidation_number
K1+ 1.000
S6+ 6.000
N3- -3.000
O2- -2.000
|
1010480.cif | #------------------------------------------------------------------------------
#$Date: 2022-09-25 22:10:12 +0300 (Sun, 25 Sep 2022) $
#$Revision: 278158 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/01/04/1010480.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_1010480
loop_
_publ_author_name
'Powell, H M'
'Ewens, R V G'
_publ_section_title 'The Crystal Structure of Iron Enneacarbonyl'
_journal_coden_ASTM JCSOA9
_journal_name_full 'Journal of the Chemical Society'
_journal_page_first 286
_journal_page_last 292
_journal_volume 1939
_journal_year 1939
_chemical_formula_structural 'Fe2 (C O)9'
_chemical_formula_sum 'C9 Fe2 O9'
_chemical_name_systematic 'Nonacarbonyl diiron'
_space_group_IT_number 176
_space_group_name_Hall '-P 6c'
_space_group_name_H-M_alt 'P 63/m'
_symmetry_cell_setting hexagonal
_symmetry_Int_Tables_number 176
_symmetry_space_group_name_Hall '-P 6c'
_symmetry_space_group_name_H-M 'P 63/m'
_cell_angle_alpha 90
_cell_angle_beta 90
_cell_angle_gamma 120
_cell_formula_units_Z 2
_cell_length_a 6.45
_cell_length_b 6.45
_cell_length_c 15.98
_cell_volume 575.7
_exptl_crystal_density_meas 2.08
_cod_original_formula_sum 'Fe2 C9 O9'
_cod_database_code 1010480
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
-y,x-y,z
y-x,-x,z
-x,-y,1/2+z
y,y-x,1/2+z
x-y,x,1/2+z
-x,-y,-z
y,y-x,-z
x-y,x,-z
x,y,1/2-z
-y,x-y,1/2-z
y-x,-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 Fe0 4 f 0.3333 0.6667 0.173 1. 0 d
C1 C2+ 6 h 0.32 0.86 0.25 1. 0 d
O1 O2- 6 h 0.315 0.055 0.25 1. 0 d
C2 C2+ 12 i 0.35 0.43 0.11 1. 0 d
O2 O2- 12 i 0.36 0.285 0.07 1. 0 d
loop_
_atom_type_symbol
_atom_type_oxidation_number
Fe0 0.000
C2+ 2.000
O2- -2.000
|
1010481.cif | #------------------------------------------------------------------------------
#$Date: 2022-09-14 18:21:52 +0300 (Wed, 14 Sep 2022) $
#$Revision: 277833 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/01/04/1010481.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_1010481
loop_
_publ_author_name
'Powell, H M'
'Wells, A F'
_publ_section_title
;
The Structure of Caesium Cobalt Chloride ( Cs~3~ Co Cl~5~ )
;
_journal_coden_ASTM JCSOA9
_journal_name_full 'Journal of the Chemical Society'
_journal_page_first 359
_journal_page_last 362
_journal_volume 1935
_journal_year 1935
_chemical_formula_structural 'Cs3 Co Cl5'
_chemical_formula_sum 'Cl5 Co Cs3'
_chemical_name_systematic 'Tricaesium cobalt chloride'
_space_group_IT_number 140
_space_group_name_Hall '-I 4 2c (x-1/4,y+1/4,z-1/4)'
_space_group_name_H-M_alt 'I 4/m c m (a+1/4,b-1/4,c+1/4)'
_symmetry_cell_setting tetragonal
_symmetry_Int_Tables_number 140
_symmetry_space_group_name_H-M 'I 4/m c m (a+1/4,b-1/4,c+1/4)'
_cell_angle_alpha 90
_cell_angle_beta 90
_cell_angle_gamma 90
_cell_formula_units_Z 4
_cell_length_a 9.18
_cell_length_b 9.18
_cell_length_c 14.47
_cell_volume 1219.4
_cod_original_sg_symbol_H-M 'I 4/m c m S'
_cod_database_code 1010481
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
x,y,1/2-z
-y,1/2+x,z
-y,1/2+x,1/2-z
1/2-x,1/2-y,z
1/2-x,1/2-y,1/2-z
1/2+y,-x,z
1/2+y,-x,1/2-z
x,1/2-y,1/2+z
x,1/2-y,-z
1/2+y,1/2+x,1/2+z
1/2+y,1/2+x,-z
1/2-x,y,1/2+z
1/2-x,y,-z
-y,-x,1/2+z
-y,-x,-z
1/2+x,1/2+y,1/2+z
1/2+x,1/2+y,-z
1/2-y,x,1/2+z
1/2-y,x,-z
-x,-y,1/2+z
-x,-y,-z
y,1/2-x,1/2+z
y,1/2-x,-z
1/2+x,-y,z
1/2+x,-y,1/2-z
y,x,z
y,x,1/2-z
-x,1/2+y,z
-x,1/2+y,1/2-z
1/2-y,1/2-x,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
Cs1 Cs1+ 4 c 0. 0. 0. 1. 0 d
Cs2 Cs1+ 8 h 0.1667 0.6667 0.25 1. 0 d
Cl1 Cl1- 4 a 0. 0. 0.25 1. 0 d
Cl2 Cl1- 16 l 0.155 0.655 0.9167 1. 0 d
Co1 Co2+ 4 d 0. 0.5 0. 1. 0 d
loop_
_atom_type_symbol
_atom_type_oxidation_number
Cs1+ 1.000
Cl1- -1.000
Co2+ 2.000
|
1010482.cif | #------------------------------------------------------------------------------
#$Date: 2017-09-11 16:25:09 +0300 (Mon, 11 Sep 2017) $
#$Revision: 200452 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/01/04/1010482.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_1010482
loop_
_publ_author_name
'Cox, E G'
'Wardlaw, W'
'Webster, K C'
_publ_section_title
;
The Stereochemistry of Quadricovalent Atoms: Copper and Silver
;
_journal_coden_ASTM JCSOA9
_journal_name_full 'Journal of the Chemical Society'
_journal_page_first 775
_journal_page_last 781
_journal_volume 1936
_journal_year 1936
_chemical_formula_structural 'Cu (C2 H5 N S)4 Cl'
_chemical_formula_sum 'C8 H20 Cl Cu N4 S4'
_chemical_name_systematic 'Tetrakisthioacetamide copper(I) chloride'
_space_group_IT_number 82
_symmetry_cell_setting tetragonal
_symmetry_Int_Tables_number 82
_symmetry_space_group_name_Hall 'I -4'
_symmetry_space_group_name_H-M 'I -4'
_cell_angle_alpha 90
_cell_angle_beta 90
_cell_angle_gamma 90
_cell_formula_units_Z 2
_cell_length_a 12.43
_cell_length_b 12.43
_cell_length_c 5.52
_cell_volume 852.9
_exptl_crystal_density_meas 1.56
_cod_depositor_comments
;
Removing dummy H atoms since the hydrogen atoms they represent are already
marked using the _atom_site_attached_hydrogens data item.
Antanas Vaitkus,
2017-09-11
Correcting the _chemical_formula_sum data item value by changing it from
'Cl Cu H20 N4 S4' to 'C8 H20 Cl Cu N4 S4'.
Antanas Vaitkus,
2017-09-11
;
_cod_original_formula_sum 'H20 Cl Cu N4 S4'
_cod_database_code 1010482
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
-x,-y,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+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
S1 S6+ 8 g 0.106 0.088 0.219 1. 0 d
C1 C4- 8 g 0.1 0.216 0.256 1. 0 d
C2 C4- 8 g 0.177 0.285 0.415 1. 3 d
N1 N3- 8 g 0.016 0.285 0.138 1. 2 d
Cl1 Cl1- 2 c 0. 0.5 0.25 1. 0 d
Cu1 Cu1+ 2 a 0. 0. 0. 1. 0 d
loop_
_atom_type_symbol
_atom_type_oxidation_number
S6+ 6.000
C4- -4.000
N3- -3.000
Cl1- -1.000
Cu1+ 1.000
|
1010483.cif | #------------------------------------------------------------------------------
#$Date: 2017-09-11 16:25:09 +0300 (Mon, 11 Sep 2017) $
#$Revision: 200452 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/01/04/1010483.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_1010483
loop_
_publ_author_name
'Cox, E G'
'Wardlaw, W'
'Webster, K C'
_publ_section_title
;
The Stereochemistry of Quadricovalent Atoms: Copper and Silver
;
_journal_coden_ASTM JCSOA9
_journal_name_full 'Journal of the Chemical Society'
_journal_page_first 775
_journal_page_last 781
_journal_volume 1936
_journal_year 1936
_chemical_formula_structural 'Ag (C2 H5 N S)4 Cl'
_chemical_formula_sum 'C8 H20 Ag Cl N4 S4'
_chemical_name_systematic 'Tetrakisthioacetamide silver(I) chloride'
_space_group_IT_number 82
_symmetry_cell_setting tetragonal
_symmetry_Int_Tables_number 82
_symmetry_space_group_name_Hall 'I -4'
_symmetry_space_group_name_H-M 'I -4'
_cell_angle_alpha 90
_cell_angle_beta 90
_cell_angle_gamma 90
_cell_formula_units_Z 2
_cell_length_a 12.59
_cell_length_b 12.59
_cell_length_c 5.37
_cell_volume 851.2
_exptl_crystal_density_meas 1.67
_cod_depositor_comments
;
Removing dummy H atoms since the hydrogen atoms they represent are already
marked using the _atom_site_attached_hydrogens data item.
Antanas Vaitkus,
2017-09-11
Correcting the _chemical_formula_sum data item value by changing it from
'Ag Cl H20 N4 S4' to 'C8 H20 Ag Cl N4 S4'.
Antanas Vaitkus,
2017-09-11
;
_cod_original_formula_sum 'H20 Ag Cl N4 S4'
_cod_database_code 1010483
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
-x,-y,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+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
S1 S6+ 8 g 0.106 0.088 0.219 1. 0 d
C1 C4- 8 g 0.1 0.216 0.256 1. 0 d
C2 C4- 8 g 0.177 0.285 0.415 1. 3 d
N1 N3- 8 g 0.016 0.285 0.138 1. 2 d
Cl1 Cl1- 2 c 0. 0.5 0.25 1. 0 d
Ag1 Ag1+ 2 a 0. 0. 0. 1. 0 d
loop_
_atom_type_symbol
_atom_type_oxidation_number
S6+ 6.000
C4- -4.000
N3- -3.000
Cl1- -1.000
Ag1+ 1.000
|
1010484.cif | #------------------------------------------------------------------------------
#$Date: 2015-01-27 21:58:39 +0200 (Tue, 27 Jan 2015) $
#$Revision: 130149 $
#$URL: svn://www.crystallography.net/cod/cif/1/01/04/1010484.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_1010484
loop_
_publ_author_name
'Aminoff, G'
_publ_section_title 'Ueber die Struktur des Magnesiumhydroxides.'
_journal_coden_ASTM ZEKGAX
_journal_name_full
;
Zeitschrift fuer Kristallographie, Kristallgeometrie, Kristallphysik,
Kristallchemie (-144,1977)
;
_journal_page_first 505
_journal_page_last 509
_journal_volume 56
_journal_year 1921
_chemical_formula_structural 'Mg (O H)2'
_chemical_formula_sum 'H2 Mg O2'
_chemical_name_systematic 'Magnesium hydroxide'
_space_group_IT_number 164
_symmetry_cell_setting trigonal
_symmetry_Int_Tables_number 164
_symmetry_space_group_name_Hall '-P 3 2"'
_symmetry_space_group_name_H-M 'P -3 m 1'
_cell_angle_alpha 90
_cell_angle_beta 90
_cell_angle_gamma 120
_cell_formula_units_Z 1
_cell_length_a 3.13
_cell_length_b 3.13
_cell_length_c 4.75
_cell_volume 40.3
_cod_database_code 1010484
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
-y,x-y,z
y-x,-x,z
-y,-x,z
x,x-y,z
y-x,y,z
-x,-y,-z
y,y-x,-z
x-y,x,-z
y,x,-z
-x,y-x,-z
x-y,-y,-z
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_symmetry_multiplicity
_atom_site_Wyckoff_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
_atom_site_attached_hydrogens
_atom_site_calc_flag
Mg1 Mg2+ 1 a 0. 0. 0. 1. 0 d
O1 O2- 2 d 0.6667 0.3333 0.2222 1. 1 d
H1 H1+ 2 d -1. -1. -1. 1. 0 dum
loop_
_atom_type_symbol
_atom_type_oxidation_number
Mg2+ 2.000
O2- -2.000
H1+ 1.000
|
1010485.cif | #------------------------------------------------------------------------------
#$Date: 2015-01-27 21:58:39 +0200 (Tue, 27 Jan 2015) $
#$Revision: 130149 $
#$URL: svn://www.crystallography.net/cod/cif/1/01/04/1010485.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_1010485
loop_
_publ_author_name
'Wulff, G'
_publ_section_title 'Ueber die Struktur des Natriumchlorats.'
_journal_coden_ASTM ZEKGAX
_journal_name_full
;
Zeitschrift fuer Kristallographie, Kristallgeometrie, Kristallphysik,
Kristallchemie (-144,1977)
;
_journal_page_first 190
_journal_page_last 200
_journal_volume 57
_journal_year 1922
_chemical_formula_structural 'Na Cl O3'
_chemical_formula_sum 'Cl Na O3'
_chemical_name_systematic 'Sodium chlorate'
_space_group_IT_number 198
_symmetry_cell_setting cubic
_symmetry_Int_Tables_number 198
_symmetry_space_group_name_Hall 'P 2ac 2ab 3'
_symmetry_space_group_name_H-M 'P 21 3'
_cell_angle_alpha 90
_cell_angle_beta 90
_cell_angle_gamma 90
_cell_formula_units_Z 4
_cell_length_a 6.56
_cell_length_b 6.56
_cell_length_c 6.56
_cell_volume 282.3
_exptl_crystal_density_meas 2.5
_cod_database_code 1010485
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
y,z,x
z,x,y
1/2+x,1/2-y,-z
1/2+y,1/2-z,-x
1/2+z,1/2-x,-y
-x,1/2+y,1/2-z
-y,1/2+z,1/2-x
-z,1/2+x,1/2-y
1/2-x,-y,1/2+z
1/2-y,-z,1/2+x
1/2-z,-x,1/2+y
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_symmetry_multiplicity
_atom_site_Wyckoff_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
_atom_site_attached_hydrogens
_atom_site_calc_flag
Na1 Na1+ 4 a 0. 0. 0. 1. 0 d
Cl1 Cl5+ 4 a 0.25 0.25 0.25 1. 0 d
O1 O2- 12 b 0.131 0.157 0.461 1. 0 d
loop_
_atom_type_symbol
_atom_type_oxidation_number
Na1+ 1.000
Cl5+ 5.000
O2- -2.000
|
1010486.cif | #------------------------------------------------------------------------------
#$Date: 2017-10-13 02:32:00 +0300 (Fri, 13 Oct 2017) $
#$Revision: 201954 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/01/04/1010486.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_1010486
loop_
_publ_author_name
'Niggli, P'
_publ_section_title 'Die Kristallstruktur einiger Oxyde I.'
_journal_coden_ASTM ZEKGAX
_journal_name_full
;
Zeitschrift fuer Kristallographie, Kristallgeometrie, Kristallphysik,
Kristallchemie (-144,1977)
;
_journal_page_first 253
_journal_page_last 299
_journal_volume 57
_journal_year 1922
_chemical_formula_structural 'Ag2 O'
_chemical_formula_sum 'Ag2 O'
_chemical_name_systematic 'Silver oxide'
_space_group_IT_number 224
_symmetry_cell_setting cubic
_symmetry_space_group_name_Hall 'P 4n 2 3 -1n'
_symmetry_space_group_name_H-M 'P n -3 m :1'
_cell_angle_alpha 90
_cell_angle_beta 90
_cell_angle_gamma 90
_cell_formula_units_Z 2
_cell_length_a 4.718
_cell_length_b 4.718
_cell_length_c 4.718
_cell_volume 105.0
_cod_original_sg_symbol_H-M 'P n -3 m S'
_cod_database_code 1010486
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
x,z,y
y,z,x
z,y,x
z,x,y
y,x,z
x,-y,-z
x,-z,-y
y,-z,-x
z,-y,-x
z,-x,-y
y,-x,-z
-x,y,-z
-x,z,-y
-y,z,-x
-z,y,-x
-z,x,-y
-y,x,-z
-x,-y,z
-x,-z,y
-y,-z,x
-z,-y,x
-z,-x,y
-y,-x,z
1/2-x,1/2-y,1/2-z
1/2-x,1/2-z,1/2-y
1/2-y,1/2-z,1/2-x
1/2-z,1/2-y,1/2-x
1/2-z,1/2-x,1/2-y
1/2-y,1/2-x,1/2-z
1/2-x,1/2+y,1/2+z
1/2-x,1/2+z,1/2+y
1/2-y,1/2+z,1/2+x
1/2-z,1/2+y,1/2+x
1/2-z,1/2+x,1/2+y
1/2-y,1/2+x,1/2+z
1/2+x,1/2-y,1/2+z
1/2+x,1/2-z,1/2+y
1/2+y,1/2-z,1/2+x
1/2+z,1/2-y,1/2+x
1/2+z,1/2-x,1/2+y
1/2+y,1/2-x,1/2+z
1/2+x,1/2+y,1/2-z
1/2+x,1/2+z,1/2-y
1/2+y,1/2+z,1/2-x
1/2+z,1/2+y,1/2-x
1/2+z,1/2+x,1/2-y
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
Ag1 Ag1+ 4 b 0.25 0.25 0.25 1. 0 d
O1 O2- 2 a 0. 0. 0. 1. 0 d
loop_
_atom_type_symbol
_atom_type_oxidation_number
Ag1+ 1.000
O2- -2.000
loop_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 ChemSpider 7970393
|
1010487.cif | #------------------------------------------------------------------------------
#$Date: 2024-12-12 17:19:11 +0200 (Thu, 12 Dec 2024) $
#$Revision: 296856 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/01/04/1010487.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_1010487
loop_
_publ_author_name
'Rinne, F'
'Hentschel, H'
'Leonhardt, J'
_publ_section_title
;
Ueber feinbauliche Versuche zur Konstitution des Natriumhydrofluorids
unter Verwendung der Atombereiche und ueber die roentgenographische
Erforschung dieser Verbindung.
;
_journal_coden_ASTM ZEKGAX
_journal_name_full
;
Zeitschrift fuer Kristallographie, Kristallgeometrie, Kristallphysik,
Kristallchemie (-144,1977)
;
_journal_page_first 629
_journal_page_last 640
_journal_volume 58
_journal_year 1923
_chemical_formula_structural 'Na H F2'
_chemical_formula_sum 'F2 H Na'
_chemical_name_systematic 'Sodium hydrogen difluoride'
_space_group_IT_number 166
_symmetry_cell_setting trigonal
_symmetry_space_group_name_Hall '-P 3* 2'
_symmetry_space_group_name_H-M 'R -3 m :R'
_cell_angle_alpha 39.73(5)
_cell_angle_beta 39.73(5)
_cell_angle_gamma 39.73(5)
_cell_formula_units_Z 1
_cell_length_a 5.17(5)
_cell_length_b 5.17(5)
_cell_length_c 5.17(5)
_cell_volume 50.8
_exptl_crystal_density_meas 2.09
_cod_original_sg_symbol_H-M 'R -3 m R'
_cod_original_formula_sum 'H F2 Na'
_cod_database_code 1010487
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
y,x,z
y,z,x
x,z,y
z,x,y
z,y,x
-x,-y,-z
-y,-x,-z
-y,-z,-x
-x,-z,-y
-z,-x,-y
-z,-y,-x
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_symmetry_multiplicity
_atom_site_Wyckoff_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
_atom_site_attached_hydrogens
_atom_site_calc_flag
Na1 Na1+ 1 a 0. 0. 0. 1. 0 d
F1 F1- 2 c 0.4167 0.4167 0.4167 1. 0 d
H1 H1+ 1 b 0.5 0.5 0.5 1. 0 d
loop_
_atom_type_symbol
_atom_type_oxidation_number
Na1+ 1.000
F1- -1.000
H1+ 1.000
loop_
_cod_changelog_entry_id
_cod_changelog_entry_author
_cod_changelog_entry_date
_cod_changelog_entry_text
1 'Vaitkus, Antanas' 2024-12-12T17:16:25+02:00
;
Corrected the '_atom_site_attached_hydrogens' data item values by setting
them all to '0' after consulting the original publication. Prior to this
change the 'F1' atom site was incorrectly marked as having 1 attached
hydrogen atom.
;
|
1010488.cif | #------------------------------------------------------------------------------
#$Date: 2015-01-27 21:58:39 +0200 (Tue, 27 Jan 2015) $
#$Revision: 130149 $
#$URL: svn://www.crystallography.net/cod/cif/1/01/04/1010488.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_1010488
loop_
_publ_author_name
'Aminoff, G'
_publ_section_title 'Ueber ein neues Mineral von Langban.'
_journal_coden_ASTM ZEKGAX
_journal_name_full
;
Zeitschrift fuer Kristallographie, Kristallgeometrie, Kristallphysik,
Kristallchemie (-144,1977)
;
_journal_page_first 262
_journal_page_last 274
_journal_volume 60
_journal_year 1924
_chemical_formula_structural 'Na Sb (Al O3)2'
_chemical_formula_sum 'Al2 Na O6 Sb'
_chemical_name_systematic 'Sodium antimony(V) dialuminium 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 5.4
_cell_length_b 5.4
_cell_length_c 8.81
_cell_volume 222.5
_exptl_crystal_density_meas 4.28
_cod_database_code 1010488
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
Na1 Na1+ 2 a 0. 0. 0. 1. 0 d
Sb1 Sb5+ 2 d 0.3333 0.6667 0.75 1. 0 d
Al1 Al3+ 4 f 0.3333 0.6667 0.087 1. 0 d
O1 O2- 12 ? -1. -1. -1. 1. 0 dum
loop_
_atom_type_symbol
_atom_type_oxidation_number
Na1+ 1.000
Sb5+ 5.000
Al3+ 3.000
O2- -2.000
|
1010489.cif | #------------------------------------------------------------------------------
#$Date: 2018-07-16 16:25:14 +0300 (Mon, 16 Jul 2018) $
#$Revision: 209053 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/01/04/1010489.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_1010489
loop_
_publ_author_name
'Mark, H.'
'Pohland, E.'
_publ_section_title 'Das Gitter des festen Kohlendioxyds'
_journal_coden_ASTM ZKKKAJ
_journal_name_full
;
Zeitschrift f\"ur Kristallographie, Kristallgeometrie, Kristallphysik,
Kristallchemie
;
_journal_page_first 293
_journal_page_last 298
_journal_paper_doi 10.1524/zkri.1924.61.1.293
_journal_volume 61
_journal_year 1924
_chemical_formula_structural 'C O2'
_chemical_formula_sum 'C O2'
_chemical_name_systematic 'Carbon dioxide'
_space_group_crystal_system cubic
_space_group_IT_number 205
_space_group_name_Hall '-P 2ac 2ab 3'
_space_group_name_H-M_alt 'P a -3'
_cell_angle_alpha 90
_cell_angle_beta 90
_cell_angle_gamma 90
_cell_formula_units_Z 4
_cell_length_a 5.62
_cell_length_b 5.62
_cell_length_c 5.62
_cell_volume 177.5
_exptl_crystal_density_meas 1.63
_cod_database_code 1010489
loop_
_space_group_symop_id
_space_group_symop_operation_xyz
1 x,y,z
2 -x+1/2,-y,z+1/2
3 x+1/2,-y+1/2,-z
4 -x,y+1/2,-z+1/2
5 z,x,y
6 -z+1/2,-x,y+1/2
7 z+1/2,-x+1/2,-y
8 -z,x+1/2,-y+1/2
9 y,z,x
10 y+1/2,-z+1/2,-x
11 -y,z+1/2,-x+1/2
12 -y+1/2,-z,x+1/2
13 -x,-y,-z
14 x+1/2,y,-z+1/2
15 -x+1/2,y+1/2,z
16 x,-y+1/2,z+1/2
17 -z,-x,-y
18 z+1/2,x,-y+1/2
19 -z+1/2,x+1/2,y
20 z,-x+1/2,y+1/2
21 -y,-z,-x
22 -y+1/2,z+1/2,x
23 y,-z+1/2,x+1/2
24 y+1/2,z,-x+1/2
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_calc_flag
C1 C4+ 4 a 0 0 0 1 d
O1 O2- 8 c 0.167 0.167 0.167 1 d
loop_
_atom_type_symbol
_atom_type_oxidation_number
C4+ 4
O2- -2
loop_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 ChemSpider 274
2 AMCSD 0017405
|
1010490.cif | #------------------------------------------------------------------------------
#$Date: 2015-01-27 21:58:39 +0200 (Tue, 27 Jan 2015) $
#$Revision: 130149 $
#$URL: svn://www.crystallography.net/cod/cif/1/01/04/1010490.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_1010490
loop_
_publ_author_name
'Mark, H'
'Pohland, E'
_publ_section_title 'Das Gitter des Ammoniaks.'
_journal_coden_ASTM ZEKGAX
_journal_name_full
;
Zeitschrift fuer Kristallographie, Kristallgeometrie, Kristallphysik,
Kristallchemie (-144,1977)
;
_journal_page_first 532
_journal_page_last 537
_journal_volume 61
_journal_year 1925
_chemical_formula_structural 'N H3'
_chemical_formula_sum 'H3 N'
_chemical_name_systematic Ammonia
_space_group_IT_number 198
_symmetry_cell_setting cubic
_symmetry_Int_Tables_number 198
_symmetry_space_group_name_Hall 'P 2ac 2ab 3'
_symmetry_space_group_name_H-M 'P 21 3'
_cell_angle_alpha 90
_cell_angle_beta 90
_cell_angle_gamma 90
_cell_formula_units_Z 4
_cell_length_a 5.193
_cell_length_b 5.193
_cell_length_c 5.193
_cell_volume 140.0
_exptl_crystal_density_meas 0.8
_cod_database_code 1010490
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
y,z,x
z,x,y
1/2+x,1/2-y,-z
1/2+y,1/2-z,-x
1/2+z,1/2-x,-y
-x,1/2+y,1/2-z
-y,1/2+z,1/2-x
-z,1/2+x,1/2-y
1/2-x,-y,1/2+z
1/2-y,-z,1/2+x
1/2-z,-x,1/2+y
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_symmetry_multiplicity
_atom_site_Wyckoff_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
_atom_site_attached_hydrogens
_atom_site_calc_flag
N1 N3- 4 a 0.22 0.22 0.22 1. 3 d
loop_
_atom_type_symbol
_atom_type_oxidation_number
N3- -3.000
H1+ 1.000
|
1010491.cif | #------------------------------------------------------------------------------
#$Date: 2016-02-14 16:26:36 +0200 (Sun, 14 Feb 2016) $
#$Revision: 176435 $
#$URL: svn://www.crystallography.net/cod/cif/1/01/04/1010491.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_1010491
loop_
_publ_author_name
'Mark, H'
'Pohland, E'
_publ_section_title
;
Ueber die Gitterstruktur des Aethans und des Diborans.
;
_journal_coden_ASTM ZEKGAX
_journal_name_full
;
Zeitschrift fuer Kristallographie, Kristallgeometrie, Kristallphysik,
Kristallchemie (-144,1977)
;
_journal_page_first 103
_journal_page_last 112
_journal_volume 62
_journal_year 1925
_chemical_formula_structural 'B2 H6'
_chemical_formula_sum 'B2 H6'
_chemical_name_systematic Diborane
_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 4.54
_cell_length_b 4.54
_cell_length_c 8.69
_cell_volume 155.1
_exptl_crystal_density_meas 0.58
_cod_original_formula_sum 'H6 B2'
_cod_database_code 1010491
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
B1 B3+ 2 a 0. 0. 0. 1. 3 d
H1 H1- 4 ? -1. -1. -1. 3. 0 dum
B2 B3+ 2 ? -1. -1. -1. 1. 0 dum
loop_
_atom_type_symbol
_atom_type_oxidation_number
B3+ 3.000
H1- -1.000
|
1010492.cif | #------------------------------------------------------------------------------
#$Date: 2018-07-16 16:25:14 +0300 (Mon, 16 Jul 2018) $
#$Revision: 209053 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/01/04/1010492.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_1010492
loop_
_publ_author_name
'de Smedt, J.'
'Keesom, W. H.'
_publ_section_title 'Das Gitter des festen Kohlendioxyds'
_journal_coden_ASTM ZKKKAJ
_journal_name_full
;
Zeitschrift f\"ur Kristallographie, Kristallgeometrie, Kristallphysik,
Kristallchemie
;
_journal_page_first 312
_journal_page_last 313
_journal_paper_doi 10.1524/zkri.1925.62.1.312
_journal_volume 62
_journal_year 1925
_chemical_formula_structural 'C O2'
_chemical_formula_sum 'C O2'
_chemical_name_systematic 'Carbon dioxide'
_space_group_crystal_system cubic
_space_group_IT_number 205
_space_group_name_Hall '-P 2ac 2ab 3'
_space_group_name_H-M_alt 'P a -3'
_cell_angle_alpha 90
_cell_angle_beta 90
_cell_angle_gamma 90
_cell_formula_units_Z 4
_cell_length_a 5.62
_cell_length_b 5.62
_cell_length_c 5.62
_cell_volume 177.5
_cod_database_code 1010492
loop_
_space_group_symop_id
_space_group_symop_operation_xyz
1 x,y,z
2 -x+1/2,-y,z+1/2
3 x+1/2,-y+1/2,-z
4 -x,y+1/2,-z+1/2
5 z,x,y
6 -z+1/2,-x,y+1/2
7 z+1/2,-x+1/2,-y
8 -z,x+1/2,-y+1/2
9 y,z,x
10 y+1/2,-z+1/2,-x
11 -y,z+1/2,-x+1/2
12 -y+1/2,-z,x+1/2
13 -x,-y,-z
14 x+1/2,y,-z+1/2
15 -x+1/2,y+1/2,z
16 x,-y+1/2,z+1/2
17 -z,-x,-y
18 z+1/2,x,-y+1/2
19 -z+1/2,x+1/2,y
20 z,-x+1/2,y+1/2
21 -y,-z,-x
22 -y+1/2,z+1/2,x
23 y,-z+1/2,x+1/2
24 y+1/2,z,-x+1/2
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_calc_flag
C1 C4+ 4 a 0 0 0 1 d
O1 O2- 8 c 0.108 0.108 0.108 1 d
loop_
_atom_type_symbol
_atom_type_oxidation_number
C4+ 4
O2- -2
loop_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 ChemSpider 274
2 AMCSD 0017408
|
1010493.cif | #------------------------------------------------------------------------------
#$Date: 2015-01-27 21:58:39 +0200 (Tue, 27 Jan 2015) $
#$Revision: 130149 $
#$URL: svn://www.crystallography.net/cod/cif/1/01/04/1010493.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_1010493
loop_
_publ_author_name
'Wyckoff, R W G'
_publ_section_title
;
Die Kristallstruktur von Silberphosphat und Silberarsenat (Ag~3~ X
O~4~).
;
_journal_coden_ASTM ZEKGAX
_journal_name_full
;
Zeitschrift fuer Kristallographie, Kristallgeometrie, Kristallphysik,
Kristallchemie (-144,1977)
;
_journal_page_first 529
_journal_page_last 539
_journal_volume 62
_journal_year 1925
_chemical_formula_structural 'Ag3 P O4'
_chemical_formula_sum 'Ag3 O4 P'
_chemical_name_systematic 'Silver phosphate'
_space_group_IT_number 218
_symmetry_cell_setting cubic
_symmetry_Int_Tables_number 218
_symmetry_space_group_name_Hall 'P -4n 2 3'
_symmetry_space_group_name_H-M 'P -4 3 n'
_cell_angle_alpha 90
_cell_angle_beta 90
_cell_angle_gamma 90
_cell_formula_units_Z 2
_cell_length_a 5.996
_cell_length_b 5.996
_cell_length_c 5.996
_cell_volume 215.6
_cod_database_code 1010493
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
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
Ag1 Ag1+ 6 d 0. 0.5 0.25 1. 0 d
P1 P5+ 2 a 0. 0. 0. 1. 0 d
O1 O2- 8 e -1. -1. -1. 1. 0 dum
loop_
_atom_type_symbol
_atom_type_oxidation_number
Ag1+ 1.000
P5+ 5.000
O2- -2.000
|
1010494.cif | #------------------------------------------------------------------------------
#$Date: 2015-01-27 21:58:39 +0200 (Tue, 27 Jan 2015) $
#$Revision: 130149 $
#$URL: svn://www.crystallography.net/cod/cif/1/01/04/1010494.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_1010494
loop_
_publ_author_name
'Wyckoff, R W G'
_publ_section_title
;
Die Kristallstruktur von Silberphosphat und Silberarsenat (Ag~3~ X
O~4~).
;
_journal_coden_ASTM ZEKGAX
_journal_name_full
;
Zeitschrift fuer Kristallographie, Kristallgeometrie, Kristallphysik,
Kristallchemie (-144,1977)
;
_journal_page_first 529
_journal_page_last 539
_journal_volume 62
_journal_year 1925
_chemical_formula_structural 'Ag3 As O4'
_chemical_formula_sum 'Ag3 As O4'
_chemical_name_systematic 'Silver arsenate'
_space_group_IT_number 218
_symmetry_cell_setting cubic
_symmetry_Int_Tables_number 218
_symmetry_space_group_name_Hall 'P -4n 2 3'
_symmetry_space_group_name_H-M 'P -4 3 n'
_cell_angle_alpha 90
_cell_angle_beta 90
_cell_angle_gamma 90
_cell_formula_units_Z 2
_cell_length_a 6.124
_cell_length_b 6.124
_cell_length_c 6.124
_cell_volume 229.7
_cod_database_code 1010494
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
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
Ag1 Ag1+ 6 d 0. 0.5 0.25 1. 0 d
As1 As5+ 2 a 0. 0. 0. 1. 0 d
O1 O2- 8 e -1. -1. -1. 1. 0 dum
loop_
_atom_type_symbol
_atom_type_oxidation_number
Ag1+ 1.000
As5+ 5.000
O2- -2.000
|
1010495.cif | #------------------------------------------------------------------------------
#$Date: 2025-01-10 09:01:42 +0200 (Fri, 10 Jan 2025) $
#$Revision: 297257 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/01/04/1010495.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_1010495
loop_
_publ_author_name
'Ott, H.'
_publ_section_title
;
Das Gitter des Monohydrats des Li Cl (Li Cl + H~2~ O)
;
_journal_coden_ASTM ZKKKAJ
_journal_name_full
;
Zeitschrift f\"ur Kristallographie, Kristallgeometrie, Kristallphysik,
Kristallchemie
;
_journal_page_first 231
_journal_page_last 235
_journal_paper_doi 10.1524/zkri.1926.63.1.231
_journal_volume 63
_journal_year 1926
_chemical_formula_structural 'Li Cl H2 O'
_chemical_formula_sum 'Cl H2 Li O'
_chemical_name_systematic 'Lithium chloride hydrate'
_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 3.83
_cell_length_b 3.83
_cell_length_c 3.83
_cell_volume 56.2
_exptl_crystal_density_meas 1.78
_cod_original_formula_sum 'H2 Cl Li O'
_cod_database_code 1010495
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
Li1 Li1+ 1 ? -1. -1. -1. 1. 0 dum
Cl1 Cl1- 1 ? 0. 0. 0. 1. 0 d
O1 O2- 1 ? 0.5 0.5 0.5 1. 2 d
H1 H1+ 2 ? -1. -1. -1. 1. 0 dum
loop_
_atom_type_symbol
_atom_type_oxidation_number
Li1+ 1.000
Cl1- -1.000
O2- -2.000
H1+ 1.000
loop_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 AMCSD 0017411
|
1010496.cif | #------------------------------------------------------------------------------
#$Date: 2017-10-13 02:32:00 +0300 (Fri, 13 Oct 2017) $
#$Revision: 201954 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/01/04/1010496.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_1010496
loop_
_publ_author_name
'Kruener, H'
_publ_section_title
;
Die Kristallstruktur des festen Kohlendioxyds.
;
_journal_coden_ASTM ZEKGAX
_journal_name_full
;
Zeitschrift fuer Kristallographie, Kristallgeometrie, Kristallphysik,
Kristallchemie (-144,1977)
;
_journal_page_first 275
_journal_page_last 283
_journal_volume 63
_journal_year 1926
_chemical_formula_structural 'C O2'
_chemical_formula_sum 'C O2'
_chemical_name_systematic 'Carbon dioxide'
_space_group_IT_number 205
_symmetry_cell_setting cubic
_symmetry_Int_Tables_number 205
_symmetry_space_group_name_Hall '-P 2ac 2ab 3'
_symmetry_space_group_name_H-M 'P a -3'
_cell_angle_alpha 90
_cell_angle_beta 90
_cell_angle_gamma 90
_cell_formula_units_Z 4
_cell_length_a 5.63
_cell_length_b 5.63
_cell_length_c 5.63
_cell_volume 178.5
_cod_database_code 1010496
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
1/2+x,1/2-y,-z
-x,1/2+y,1/2-z
1/2-x,-y,1/2+z
y,z,x
1/2-y,-z,1/2+x
1/2+y,1/2-z,-x
-y,1/2+z,1/2-x
z,x,y
-z,1/2+x,1/2-y
1/2-z,-x,1/2+y
1/2+z,1/2-x,-y
-x,-y,-z
1/2-x,1/2+y,z
x,1/2-y,1/2+z
1/2+x,y,1/2-z
-y,-z,-x
1/2+y,z,1/2-x
1/2-y,1/2+z,x
y,1/2-z,1/2+x
-z,-x,-y
z,1/2-x,1/2+y
1/2+z,x,1/2-y
1/2-z,1/2+x,y
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_symmetry_multiplicity
_atom_site_Wyckoff_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
_atom_site_attached_hydrogens
_atom_site_calc_flag
C1 C4+ 4 a 0. 0. 0. 1. 0 d
O1 O2- 8 c 0.1083 0.1083 0.1083 1. 0 d
loop_
_atom_type_symbol
_atom_type_oxidation_number
C4+ 4.000
O2- -2.000
loop_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 ChemSpider 274
|
1010497.cif | #------------------------------------------------------------------------------
#$Date: 2016-02-14 16:26:36 +0200 (Sun, 14 Feb 2016) $
#$Revision: 176435 $
#$URL: svn://www.crystallography.net/cod/cif/1/01/04/1010497.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_1010497
loop_
_publ_author_name
'Bragg, W L'
'Brown, G B'
_publ_section_title 'Die Struktur des Olivins.'
_journal_coden_ASTM ZEKGAX
_journal_name_full
;
Zeitschrift fuer Kristallographie, Kristallgeometrie, Kristallphysik,
Kristallchemie (-144,1977)
;
_journal_page_first 538
_journal_page_last 556
_journal_volume 63
_journal_year 1926
_chemical_formula_structural 'Fe0.2 Mg1.8 Si O4'
_chemical_formula_sum 'Fe0.2 Mg1.8 O4 Si'
_chemical_name_mineral Olivine
_chemical_name_systematic 'Magnesium iron(II) silicate (1.8/.2/1)'
_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 4.755
_cell_length_b 10.21
_cell_length_c 5.985
_cell_volume 290.6
_cod_original_formula_sum 'Fe.2 Mg1.8 O4 Si'
_cod_database_code 1010497
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
Mg1 Mg2+ 4 a 0. 0. 0. 0.9 0 d
Fe1 Fe2+ 4 a 0. 0. 0. 0.1 0 d
Mg2 Mg2+ 4 c 0. 0.28 0.25 0.9 0 d
Fe2 Fe2+ 4 c 0. 0.28 0.25 0.1 0 d
Si1 Si4+ 4 c 0.4 0.1 0.25 1. 0 d
O1 O2- 4 c -0.25 0.08 0.25 1. 0 d
O2 O2- 4 c 0.25 0.42 0.25 1. 0 d
O3 O2- 8 d 0.25 0.17 0. 1. 0 d
loop_
_atom_type_symbol
_atom_type_oxidation_number
Mg2+ 2.000
Fe2+ 2.000
Si4+ 4.000
O2- -2.000
|
1010498.cif | #------------------------------------------------------------------------------
#$Date: 2017-10-13 02:32:00 +0300 (Fri, 13 Oct 2017) $
#$Revision: 201954 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/01/04/1010498.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_1010498
loop_
_publ_author_name
'Mark, H'
'Pohland, E'
_publ_section_title
;
Zur Kristallstruktur des festen Kohlendioxyds.
;
_journal_coden_ASTM ZEKGAX
_journal_name_full
;
Zeitschrift fuer Kristallographie, Kristallgeometrie, Kristallphysik,
Kristallchemie (-144,1977)
;
_journal_page_first 113
_journal_page_last 114
_journal_volume 63
_journal_year 1926
_chemical_formula_structural 'C O2'
_chemical_formula_sum 'C O2'
_chemical_name_systematic 'Carbon dioxide'
_space_group_IT_number 205
_symmetry_cell_setting cubic
_symmetry_Int_Tables_number 205
_symmetry_space_group_name_Hall '-P 2ac 2ab 3'
_symmetry_space_group_name_H-M 'P a -3'
_cell_angle_alpha 90
_cell_angle_beta 90
_cell_angle_gamma 90
_cell_formula_units_Z 4
_cell_length_a 5.62
_cell_length_b 5.62
_cell_length_c 5.62
_cell_volume 177.5
_cod_database_code 1010498
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
1/2+x,1/2-y,-z
-x,1/2+y,1/2-z
1/2-x,-y,1/2+z
y,z,x
1/2-y,-z,1/2+x
1/2+y,1/2-z,-x
-y,1/2+z,1/2-x
z,x,y
-z,1/2+x,1/2-y
1/2-z,-x,1/2+y
1/2+z,1/2-x,-y
-x,-y,-z
1/2-x,1/2+y,z
x,1/2-y,1/2+z
1/2+x,y,1/2-z
-y,-z,-x
1/2+y,z,1/2-x
1/2-y,1/2+z,x
y,1/2-z,1/2+x
-z,-x,-y
z,1/2-x,1/2+y
1/2+z,x,1/2-y
1/2-z,1/2+x,y
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_symmetry_multiplicity
_atom_site_Wyckoff_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
_atom_site_attached_hydrogens
_atom_site_calc_flag
C1 C4+ 4 a 0. 0. 0. 1. 0 d
O1 O2- 8 c 0.113 0.113 0.113 1. 0 d
loop_
_atom_type_symbol
_atom_type_oxidation_number
C4+ 4.000
O2- -2.000
loop_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 ChemSpider 274
|
1010499.cif | #------------------------------------------------------------------------------
#$Date: 2022-09-25 22:10:12 +0300 (Sun, 25 Sep 2022) $
#$Revision: 278158 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/01/04/1010499.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_1010499
loop_
_publ_author_name
'Hassel, O.'
_publ_section_title
;
Roentgenographische Untersuchung des tetragonal kristallisierenden
Quecksilberzyanids.
;
_journal_coden_ASTM ZEKGAX
_journal_name_full
;
Zeitschrift fuer Kristallographie, Kristallgeometrie, Kristallphysik,
Kristallchemie (-144,1977)
;
_journal_page_first 218
_journal_page_last 223
_journal_volume 64
_journal_year 1926
_chemical_formula_structural 'Hg (C N)2'
_chemical_formula_sum 'C2 Hg N2'
_chemical_name_systematic 'Mercury cyanide'
_symmetry_cell_setting tetragonal
_symmetry_Int_Tables_number 122
_symmetry_space_group_name_H-M 'I -4 2 d S'
_cell_angle_alpha 90
_cell_angle_beta 90
_cell_angle_gamma 90
_cell_formula_units_Z 8
_cell_length_a 9.67
_cell_length_b 9.67
_cell_length_c 8.92
_cell_volume 834.1
_cod_original_formula_sum 'Hg C2 N2'
_cod_database_code 1010499
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
-x,-y,z
-y,x,-z
y,-x,-z
1/2-x,y,1/4-z
1/2+x,-y,1/4-z
1/2+y,x,1/4+z
1/2-y,-x,1/4+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
-x,1/2+y,3/4-z
x,1/2-y,3/4-z
y,1/2+x,3/4+z
-y,1/2-x,3/4+z
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_symmetry_multiplicity
_atom_site_Wyckoff_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
_atom_site_attached_hydrogens
_atom_site_calc_flag
Hg1 Hg2+ 8 d 0.25 0.21 0.125 1. 0 d
C1 C2+ 16 ? . . . 1 0 dum
N1 N3- 16 ? . . . 1 0 dum
loop_
_atom_type_symbol
_atom_type_oxidation_number
Hg2+ 2.000
C2+ 2.000
N3- -3.000
|
1010500.cif | #------------------------------------------------------------------------------
#$Date: 2022-09-25 22:10:12 +0300 (Sun, 25 Sep 2022) $
#$Revision: 278158 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/01/05/1010500.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_1010500
loop_
_publ_author_name
'Dehlinger, U'
'Glocker, R'
_publ_section_title 'Die Kristallstruktur des Calciumcarbides.'
_journal_coden_ASTM ZEKGAX
_journal_name_full
;
Zeitschrift fuer Kristallographie, Kristallgeometrie, Kristallphysik,
Kristallchemie (-144,1977)
;
_journal_page_first 296
_journal_page_last 302
_journal_volume 64
_journal_year 1926
_chemical_formula_structural 'Ca C2'
_chemical_formula_sum 'C4 Ca2'
_chemical_name_systematic 'Calcium duo-dicarbide'
_space_group_IT_number 201
_symmetry_cell_setting cubic
_symmetry_space_group_name_Hall 'P 2 2 3 -1n'
_symmetry_space_group_name_H-M 'P n -3 :1'
_cell_angle_alpha 90
_cell_angle_beta 90
_cell_angle_gamma 90
_cell_formula_units_Z 2
_cell_length_a 5.73(1)
_cell_length_b 5.73(1)
_cell_length_c 5.73(1)
_cell_volume 188.1
_cod_original_sg_symbol_H-M 'P n -3 S'
_cod_original_formula_sum 'Ca2 C4'
_cod_database_code 1010500
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
x,-y,-z
-x,y,-z
-x,-y,z
y,z,x
-y,-z,x
y,-z,-x
-y,z,-x
z,x,y
-z,x,-y
-z,-x,y
z,-x,-y
1/2-x,1/2-y,1/2-z
1/2-x,1/2+y,1/2+z
1/2+x,1/2-y,1/2+z
1/2+x,1/2+y,1/2-z
1/2-y,1/2-z,1/2-x
1/2+y,1/2+z,1/2-x
1/2-y,1/2+z,1/2+x
1/2+y,1/2-z,1/2+x
1/2-z,1/2-x,1/2-y
1/2+z,1/2-x,1/2+y
1/2+z,1/2+x,1/2-y
1/2-z,1/2+x,1/2+y
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_symmetry_multiplicity
_atom_site_Wyckoff_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
_atom_site_attached_hydrogens
_atom_site_calc_flag
Ca1 Ca2+ 4 b 0.25 0.25 0.25 1. 0 d
C1 C1- 8 e -0.1 -0.1 -0.1 1. 0 d
loop_
_atom_type_symbol
_atom_type_oxidation_number
Ca2+ 2.000
C1- -1.000
|
1010501.cif | #------------------------------------------------------------------------------
#$Date: 2015-01-27 21:58:39 +0200 (Tue, 27 Jan 2015) $
#$Revision: 130149 $
#$URL: svn://www.crystallography.net/cod/cif/1/01/05/1010501.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_1010501
loop_
_publ_author_name
'Dickinson, R G'
_publ_section_title
;
Die Symmetrie und der Elementarbereich von Zinntetrajodid.
;
_journal_coden_ASTM ZEKGAX
_journal_name_full
;
Zeitschrift fuer Kristallographie, Kristallgeometrie, Kristallphysik,
Kristallchemie (-144,1977)
;
_journal_page_first 400
_journal_page_last 404
_journal_volume 64
_journal_year 1926
_chemical_formula_structural 'Sn I4'
_chemical_formula_sum 'I4 Sn'
_chemical_name_systematic 'Tin(IV) iodide'
_space_group_IT_number 205
_symmetry_cell_setting cubic
_symmetry_Int_Tables_number 205
_symmetry_space_group_name_Hall '-P 2ac 2ab 3'
_symmetry_space_group_name_H-M 'P a -3'
_cell_angle_alpha 90
_cell_angle_beta 90
_cell_angle_gamma 90
_cell_formula_units_Z 8
_cell_length_a 12.23
_cell_length_b 12.23
_cell_length_c 12.23
_cell_volume 1829.3
_cod_database_code 1010501
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
1/2+x,1/2-y,-z
-x,1/2+y,1/2-z
1/2-x,-y,1/2+z
y,z,x
1/2-y,-z,1/2+x
1/2+y,1/2-z,-x
-y,1/2+z,1/2-x
z,x,y
-z,1/2+x,1/2-y
1/2-z,-x,1/2+y
1/2+z,1/2-x,-y
-x,-y,-z
1/2-x,1/2+y,z
x,1/2-y,1/2+z
1/2+x,y,1/2-z
-y,-z,-x
1/2+y,z,1/2-x
1/2-y,1/2+z,x
y,1/2-z,1/2+x
-z,-x,-y
z,1/2-x,1/2+y
1/2+z,x,1/2-y
1/2-z,1/2+x,y
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_symmetry_multiplicity
_atom_site_Wyckoff_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 Sn4+ 8 c 0.129 0.129 0.129 1. 0 d
I1 I1- 8 c 0.253 0.253 0.253 1. 0 d
I2 I1- 24 d 0.009 0.001 0.253 1. 0 d
loop_
_atom_type_symbol
_atom_type_oxidation_number
Sn4+ 4.000
I1- -1.000
|
1010502.cif | #------------------------------------------------------------------------------
#$Date: 2015-01-27 21:58:39 +0200 (Tue, 27 Jan 2015) $
#$Revision: 130149 $
#$URL: svn://www.crystallography.net/cod/cif/1/01/05/1010502.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_1010502
loop_
_publ_author_name
'Peyronel, G'
_publ_section_title
;
Struttura del Pirofosfato di Uranio: U P~2~ O~7~.
;
_journal_coden_ASTM ZEKGAX
_journal_name_full
;
Zeitschrift fuer Kristallographie, Kristallgeometrie, Kristallphysik,
Kristallchemie (-144,1977)
;
_journal_page_first 311
_journal_page_last 312
_journal_volume 94
_journal_year 1936
_chemical_formula_structural 'U P2 O7'
_chemical_formula_sum 'O7 P2 U'
_chemical_name_systematic 'Uranium diphosphate'
_space_group_IT_number 205
_symmetry_cell_setting cubic
_symmetry_Int_Tables_number 205
_symmetry_space_group_name_Hall '-P 2ac 2ab 3'
_symmetry_space_group_name_H-M 'P a -3'
_cell_angle_alpha 90
_cell_angle_beta 90
_cell_angle_gamma 90
_cell_formula_units_Z 4
_cell_length_a 8.61
_cell_length_b 8.61
_cell_length_c 8.61
_cell_volume 638.3
_cod_database_code 1010502
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
1/2+x,1/2-y,-z
-x,1/2+y,1/2-z
1/2-x,-y,1/2+z
y,z,x
1/2-y,-z,1/2+x
1/2+y,1/2-z,-x
-y,1/2+z,1/2-x
z,x,y
-z,1/2+x,1/2-y
1/2-z,-x,1/2+y
1/2+z,1/2-x,-y
-x,-y,-z
1/2-x,1/2+y,z
x,1/2-y,1/2+z
1/2+x,y,1/2-z
-y,-z,-x
1/2+y,z,1/2-x
1/2-y,1/2+z,x
y,1/2-z,1/2+x
-z,-x,-y
z,1/2-x,1/2+y
1/2+z,x,1/2-y
1/2-z,1/2+x,y
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_symmetry_multiplicity
_atom_site_Wyckoff_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
_atom_site_attached_hydrogens
_atom_site_calc_flag
U1 U4+ 4 a 0. 0. 0. 1. 0 d
O1 O2- 4 b 0.5 0.5 0.5 1. 0 d
P1 P5+ 8 c -1. -1. -1. 1. 0 dum
O2 O2- 24 d -1. -1. -1. 1. 0 dum
loop_
_atom_type_symbol
_atom_type_oxidation_number
U4+ 4.000
O2- -2.000
P5+ 5.000
|
1010503.cif | #------------------------------------------------------------------------------
#$Date: 2018-07-07 04:59:37 +0300 (Sat, 07 Jul 2018) $
#$Revision: 208902 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/01/05/1010503.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_1010503
loop_
_publ_author_name
'Dehlinger, U'
_publ_section_title
;
Ueber die Rumgruppe von (C N~2~ H~2~)~2~ und die Kristallstruktur von
Ca C N~2~.
;
_journal_coden_ASTM ZEKGAX
_journal_name_full
;
Zeitschrift fuer Kristallographie, Kristallgeometrie, Kristallphysik,
Kristallchemie (-144,1977)
;
_journal_page_first 286
_journal_page_last 290
_journal_volume 65
_journal_year 1927
_chemical_formula_structural 'Ca C N2'
_chemical_formula_sum 'C Ca N2'
_chemical_name_systematic 'Calcium cyanamide'
_space_group_IT_number 166
_symmetry_cell_setting trigonal
_symmetry_space_group_name_Hall '-P 3* 2'
_symmetry_space_group_name_H-M 'R -3 m :R'
_cell_angle_alpha 43.83
_cell_angle_beta 43.83
_cell_angle_gamma 43.83
_cell_formula_units_Z 1
_cell_length_a 5.11
_cell_length_b 5.11
_cell_length_c 5.11
_cell_volume 58.1
_exptl_crystal_density_meas 2.2
_cod_depositor_comments
;
Correcting the summary chemical formula by changing it from 'Ca N2'
to 'C Ca N2'.
Antanas Vaitkus,
2018-07-07
;
_cod_original_sg_symbol_H-M 'R -3 m R'
_cod_database_code 1010503
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
y,x,z
y,z,x
x,z,y
z,x,y
z,y,x
-x,-y,-z
-y,-x,-z
-y,-z,-x
-x,-z,-y
-z,-x,-y
-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
Ca1 Ca2+ 1 a 0. 0. 0. 1. 0 d
C1 C4+ 1 b 0.5 0.5 0.5 1. 0 d
N1 N3- 2 c 0.37 0.37 0.37 1. 0 d
loop_
_atom_type_symbol
_atom_type_oxidation_number
Ca2+ 2.000
C4+ 4.000
N3- -3.000
|
1010504.cif | #------------------------------------------------------------------------------
#$Date: 2023-03-26 11:09:57 +0300 (Sun, 26 Mar 2023) $
#$Revision: 282068 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/01/05/1010504.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_1010504
loop_
_publ_author_name
'Dehlinger, U'
_publ_section_title
;
Ueber die Kristallstruktur der Antimonoxyde.
;
_journal_coden_ASTM ZEKGAX
_journal_name_full
;
Zeitschrift fuer Kristallographie, Kristallgeometrie, Kristallphysik,
Kristallchemie (-144,1977)
;
_journal_page_first 108
_journal_page_last 119
_journal_volume 66
_journal_year 1927
_chemical_formula_structural 'Sb2 O4'
_chemical_formula_sum 'O4 Sb2'
_chemical_name_systematic 'Diantimony(IV) oxide'
_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 16
_cell_length_a 10.22
_cell_length_b 10.22
_cell_length_c 10.22
_cell_volume 1067.5
_database_code_amcsd 0010495
_exptl_crystal_density_diffrn 7.653
_exptl_crystal_density_meas 7.5
_cod_original_sg_symbol_H-M 'F d -3 m S'
_cod_database_code 1010504
_amcsd_formula_title Sb2O4
loop_
_space_group_symop_operation_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
Sb1 Sb4+ 32 e -0.115 -0.115 -0.115 1. 0 d
O1 O2- 48 f 0.23 0. 0. 1. 0 d
O2 O2- 16 c 0.125 0.125 0.125 1. 0 d
loop_
_atom_type_symbol
_atom_type_oxidation_number
Sb4+ 4.000
O2- -2.000
loop_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 AMCSD 0010495
|
1010505.cif | #------------------------------------------------------------------------------
#$Date: 2023-03-26 10:30:59 +0300 (Sun, 26 Mar 2023) $
#$Revision: 282067 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/01/05/1010505.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_1010505
loop_
_publ_author_name
'Dehlinger, U.'
_publ_section_title
;
Uber die kristallstruktur der antimonoxyde
;
_journal_name_full 'Zeitschrift fur Kristallographie'
_journal_page_first 108
_journal_page_last 119
_journal_volume 66
_journal_year 1927
_chemical_formula_structural 'Sb2 O5'
_chemical_formula_sum 'O5 Sb2'
_chemical_name_systematic 'Antimony(V) oxide'
_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 16
_cell_length_a 10.22
_cell_length_b 10.22
_cell_length_c 10.22
_cell_volume 1067.5
_database_code_amcsd 0010496
_exptl_crystal_density_diffrn 8.052
_cod_original_sg_symbol_H-M 'F d -3 m S'
_cod_database_code 1010505
_amcsd_formula_title Sb2O5
loop_
_space_group_symop_operation_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
Sb1 Sb5+ 32 e -0.115 -0.115 -0.115 1. 0 d
O1 O2- 48 f 0.23 0. 0. 1. 0 d
O2 O2- 16 c 0.125 0.125 0.125 1. 0 d
O3 O2- 16 d 0.625 0.625 0.625 1. 0 d
loop_
_atom_type_symbol
_atom_type_oxidation_number
Sb5+ 5.000
O2- -2.000
loop_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 ChemSpider 11535470
2 AMCSD 0010496
|
1010506.cif | #------------------------------------------------------------------------------
#$Date: 2015-01-27 21:58:39 +0200 (Tue, 27 Jan 2015) $
#$Revision: 130149 $
#$URL: svn://www.crystallography.net/cod/cif/1/01/05/1010506.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_1010506
loop_
_publ_author_name
'Harang, L'
_publ_section_title
;
Ueber die Kristallstruktur der tetragonalen Verbindungen Ag Cl O~3~ und
Ag Br O~3~.
;
_journal_coden_ASTM ZEKGAX
_journal_name_full
;
Zeitschrift fuer Kristallographie, Kristallgeometrie, Kristallphysik,
Kristallchemie (-144,1977)
;
_journal_page_first 399
_journal_page_last 407
_journal_volume 66
_journal_year 1927
_chemical_formula_structural 'Ag Cl O3'
_chemical_formula_sum 'Ag Cl O3'
_chemical_name_systematic 'Silver chlorate'
_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 8
_cell_length_a 8.49
_cell_length_b 8.49
_cell_length_c 7.91
_cell_volume 570.2
_cod_database_code 1010506
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
Ag1 Ag1+ 2 a 0. 0. 0. 1. 0 d
Ag2 Ag1+ 2 b 0. 0. 0.5 1. 0 d
Ag3 Ag1+ 4 c 0. 0.5 0.5 1. 0 d
Cl1 Cl5+ 8 f 0.25 0.25 0.25 1. 0 d
O1 O2- 8 ? -1. -1. -1. 3. 0 dum
loop_
_atom_type_symbol
_atom_type_oxidation_number
Ag1+ 1.000
Cl5+ 5.000
O2- -2.000
|
1010507.cif | #------------------------------------------------------------------------------
#$Date: 2015-01-27 21:58:39 +0200 (Tue, 27 Jan 2015) $
#$Revision: 130149 $
#$URL: svn://www.crystallography.net/cod/cif/1/01/05/1010507.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_1010507
loop_
_publ_author_name
'Harang, L'
_publ_section_title
;
Ueber die Kristallstruktur der tetragonalen Verbindungen Ag Cl O~3~ und
Ag Br O~3~.
;
_journal_coden_ASTM ZEKGAX
_journal_name_full
;
Zeitschrift fuer Kristallographie, Kristallgeometrie, Kristallphysik,
Kristallchemie (-144,1977)
;
_journal_page_first 399
_journal_page_last 407
_journal_volume 66
_journal_year 1927
_chemical_formula_structural 'Ag Br O3'
_chemical_formula_sum 'Ag Br O3'
_chemical_name_systematic 'Silver bromate'
_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 8
_cell_length_a 8.59
_cell_length_b 8.59
_cell_length_c 8.08
_cell_volume 596.2
_cod_database_code 1010507
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
Ag1 Ag1+ 2 a 0. 0. 0. 1. 0 d
Ag2 Ag1+ 2 b 0. 0. 0.5 1. 0 d
Ag3 Ag1+ 4 c 0. 0.5 0. 1. 0 d
Br1 Br5+ 8 f 0.25 0.25 0.25 1. 0 d
O1 O2- 8 ? -1. -1. -1. 3. 0 dum
loop_
_atom_type_symbol
_atom_type_oxidation_number
Ag1+ 1.000
Br5+ 5.000
O2- -2.000
|
1010508.cif | #------------------------------------------------------------------------------
#$Date: 2015-01-27 21:58:39 +0200 (Tue, 27 Jan 2015) $
#$Revision: 130149 $
#$URL: svn://www.crystallography.net/cod/cif/1/01/05/1010508.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_1010508
loop_
_publ_author_name
'Machatschki, F'
_publ_section_title
;
Praezisionsmessungwn der Gitterkonstanten verschiedener Fahlerze.
Formel und Struktur derselben.
;
_journal_coden_ASTM ZEKGAX
_journal_name_full
;
Zeitschrift fuer Kristallographie, Kristallgeometrie, Kristallphysik,
Kristallchemie (-144,1977)
;
_journal_page_first 204
_journal_page_last 222
_journal_volume 68
_journal_year 1928
_chemical_formula_structural 'Cu3 Sb S3'
_chemical_formula_sum 'Cu3 S3 Sb'
_chemical_name_systematic 'Tricopper(I) antimony sulfide'
_space_group_IT_number 217
_symmetry_cell_setting cubic
_symmetry_Int_Tables_number 217
_symmetry_space_group_name_Hall 'I -4 2 3'
_symmetry_space_group_name_H-M 'I -4 3 m'
_cell_angle_alpha 90
_cell_angle_beta 90
_cell_angle_gamma 90
_cell_formula_units_Z 8
_cell_length_a 10.3
_cell_length_b 10.3
_cell_length_c 10.3
_cell_volume 1092.7
_cod_database_code 1010508
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
1/2+x,1/2+y,1/2+z
1/2+y,1/2+z,1/2+x
1/2+z,1/2+x,1/2+y
1/2+x,1/2+z,1/2+y
1/2+y,1/2+x,1/2+z
1/2+z,1/2+y,1/2+x
1/2+x,1/2-y,1/2-z
1/2+y,1/2-z,1/2-x
1/2+z,1/2-x,1/2-y
1/2+x,1/2-z,1/2-y
1/2+y,1/2-x,1/2-z
1/2+z,1/2-y,1/2-x
1/2-x,1/2+y,1/2-z
1/2-y,1/2+z,1/2-x
1/2-z,1/2+x,1/2-y
1/2-x,1/2+z,1/2-y
1/2-y,1/2+x,1/2-z
1/2-z,1/2+y,1/2-x
1/2-x,1/2-y,1/2+z
1/2-y,1/2-z,1/2+x
1/2-z,1/2-x,1/2+y
1/2-x,1/2-z,1/2+y
1/2-y,1/2-x,1/2+z
1/2-z,1/2-y,1/2+x
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_symmetry_multiplicity
_atom_site_Wyckoff_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
_atom_site_attached_hydrogens
_atom_site_calc_flag
Cu1 Cu1+ 12 d 0.25 0.5 0. 1. 0 d
Cu2 Cu1+ 12 e 0.25 0. 0. 1. 0 d
Sb1 Sb3+ 8 c 0.278 0.278 0.278 1. 0 d
S1 S2- 24 g 0.125 0.125 0.375 1. 0 d
loop_
_atom_type_symbol
_atom_type_oxidation_number
Cu1+ 1.000
Sb3+ 3.000
S2- -2.000
|
1010509.cif | #------------------------------------------------------------------------------
#$Date: 2015-01-27 21:58:39 +0200 (Tue, 27 Jan 2015) $
#$Revision: 130149 $
#$URL: svn://www.crystallography.net/cod/cif/1/01/05/1010509.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_1010509
loop_
_publ_author_name
'Ewing, F J'
'Pauling, L'
_publ_section_title
;
The Crystal Structure of Potassium Chloroplatinate.
;
_journal_coden_ASTM ZEKGAX
_journal_name_full
;
Zeitschrift fuer Kristallographie, Kristallgeometrie, Kristallphysik,
Kristallchemie (-144,1977)
;
_journal_page_first 223
_journal_page_last 230
_journal_volume 68
_journal_year 1928
_chemical_formula_structural 'K2 Pt Cl6'
_chemical_formula_sum 'Cl6 K2 Pt'
_chemical_name_systematic 'Potassium hexachloroplatinate'
_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 9.73
_cell_length_b 9.73
_cell_length_c 9.73
_cell_volume 921.2
_exptl_crystal_density_meas 3.64
_cod_database_code 1010509
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
K1 K1+ 8 c 0.25 0.25 0.25 1. 0 d
Pt1 Pt4+ 4 a 0. 0. 0. 1. 0 d
Cl1 Cl1- 24 e 0.240(5) 0. 0. 1. 0 d
loop_
_atom_type_symbol
_atom_type_oxidation_number
K1+ 1.000
Pt4+ 4.000
Cl1- -1.000
|
1010510.cif | #------------------------------------------------------------------------------
#$Date: 2016-01-25 02:40:58 +0200 (Mon, 25 Jan 2016) $
#$Revision: 174979 $
#$URL: svn://www.crystallography.net/cod/cif/1/01/05/1010510.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_1010510
loop_
_publ_author_name
'Brauer, G.'
_publ_section_title
;
Zur Frage der niederen Oxyde von Niob und \"uber ein Niob-Subnitrid
;
_journal_coden_ASTM ZEELAI
_journal_issue 7
_journal_name_full
;
Zeitschrift f\"ur Elektrochemie und angewandte physikalische Chemie
;
_journal_page_first 397
_journal_page_last 402
_journal_paper_doi 10.1002/bbpc.19400460704
_journal_volume 46
_journal_year 1940
_chemical_formula_structural 'Nb2 N'
_chemical_formula_sum 'N Nb2'
_chemical_name_systematic 'Niobium nitride (2/1)'
_space_group_IT_number 174
_symmetry_cell_setting hexagonal
_symmetry_Int_Tables_number 174
_symmetry_space_group_name_Hall 'P -6'
_symmetry_space_group_name_H-M 'P -6'
_cell_angle_alpha 90
_cell_angle_beta 90
_cell_angle_gamma 120
_cell_formula_units_Z 1
_cell_length_a 3.058
_cell_length_b 3.058
_cell_length_c 4.961
_cell_volume 40.2
_exptl_crystal_density_meas 8.08
_cod_database_code 1010510
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
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_symmetry_multiplicity
_atom_site_Wyckoff_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 1 a 0. 0. 0. 1. 0 d
Nb2 Nb0 1 d 0.3333 0.6667 0.5 1. 0 d
N1 N0 2 h 0.6667 0.3333 0.25 0.5 0 d
loop_
_atom_type_symbol
_atom_type_oxidation_number
Nb0 0.000
N0 0.000
|
1010511.cif | #------------------------------------------------------------------------------
#$Date: 2015-01-27 21:58:39 +0200 (Tue, 27 Jan 2015) $
#$Revision: 130149 $
#$URL: svn://www.crystallography.net/cod/cif/1/01/05/1010511.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_1010511
loop_
_publ_author_name
'Vegard, L'
_publ_section_title
;
Die Lage der Atome in den optisch aktiven Kristallen Na Cl O~3~ und Na
Br O~3~.
;
_journal_coden_ASTM ZEPYAA
_journal_name_full 'Zeitschrift fuer Physik'
_journal_page_first 289
_journal_page_last 303
_journal_paper_doi 10.1007/BF01328099
_journal_volume 12
_journal_year 1922
_chemical_formula_structural 'Na Br O3'
_chemical_formula_sum 'Br Na O3'
_chemical_name_systematic 'Sodium bromate'
_space_group_IT_number 198
_symmetry_cell_setting cubic
_symmetry_Int_Tables_number 198
_symmetry_space_group_name_Hall 'P 2ac 2ab 3'
_symmetry_space_group_name_H-M 'P 21 3'
_cell_angle_alpha 90
_cell_angle_beta 90
_cell_angle_gamma 90
_cell_formula_units_Z 4
_cell_length_a 6.72
_cell_length_b 6.72
_cell_length_c 6.72
_cell_volume 303.5
_cod_database_code 1010511
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
y,z,x
z,x,y
1/2+x,1/2-y,-z
1/2+y,1/2-z,-x
1/2+z,1/2-x,-y
-x,1/2+y,1/2-z
-y,1/2+z,1/2-x
-z,1/2+x,1/2-y
1/2-x,-y,1/2+z
1/2-y,-z,1/2+x
1/2-z,-x,1/2+y
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_symmetry_multiplicity
_atom_site_Wyckoff_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
_atom_site_attached_hydrogens
_atom_site_calc_flag
Na1 Na1+ 4 a 0.056 0.056 0.056 1. 0 d
Br1 Br5+ 4 a 0.408 0.408 0.408 1. 0 d
O1 O2- 12 b 0.608 0.639 0.5 1. 0 d
loop_
_atom_type_symbol
_atom_type_oxidation_number
Na1+ 1.000
Br5+ 5.000
O2- -2.000
|
1010512.cif | #------------------------------------------------------------------------------
#$Date: 2015-01-27 21:58:39 +0200 (Tue, 27 Jan 2015) $
#$Revision: 130149 $
#$URL: svn://www.crystallography.net/cod/cif/1/01/05/1010512.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_1010512
loop_
_publ_author_name
'Vegard, L'
_publ_section_title
;
Die Lage der Atome in den optisch aktiven Kristallen Na Cl O~3~ und Na
Br O~3~.
;
_journal_coden_ASTM ZEPYAA
_journal_name_full 'Zeitschrift fuer Physik'
_journal_page_first 289
_journal_page_last 303
_journal_paper_doi 10.1007/BF01328099
_journal_volume 12
_journal_year 1922
_chemical_formula_structural 'Na Cl O3'
_chemical_formula_sum 'Cl Na O3'
_chemical_name_systematic 'Sodium chlorate'
_space_group_IT_number 198
_symmetry_cell_setting cubic
_symmetry_Int_Tables_number 198
_symmetry_space_group_name_Hall 'P 2ac 2ab 3'
_symmetry_space_group_name_H-M 'P 21 3'
_cell_angle_alpha 90
_cell_angle_beta 90
_cell_angle_gamma 90
_cell_formula_units_Z 4
_cell_length_a 6.58
_cell_length_b 6.58
_cell_length_c 6.58
_cell_volume 284.9
_cod_database_code 1010512
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
y,z,x
z,x,y
1/2+x,1/2-y,-z
1/2+y,1/2-z,-x
1/2+z,1/2-x,-y
-x,1/2+y,1/2-z
-y,1/2+z,1/2-x
-z,1/2+x,1/2-y
1/2-x,-y,1/2+z
1/2-y,-z,1/2+x
1/2-z,-x,1/2+y
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_symmetry_multiplicity
_atom_site_Wyckoff_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
_atom_site_attached_hydrogens
_atom_site_calc_flag
Na1 Na1+ 4 a 0.056 0.056 0.056 1. 0 d
Cl1 Cl5+ 4 a 0.408 0.408 0.408 1. 0 d
O1 O2- 12 b 0.608 0.639 0.5 1. 0 d
loop_
_atom_type_symbol
_atom_type_oxidation_number
Na1+ 1.000
Cl5+ 5.000
O2- -2.000
|
1010513.cif | #------------------------------------------------------------------------------
#$Date: 2015-01-27 21:58:39 +0200 (Tue, 27 Jan 2015) $
#$Revision: 130149 $
#$URL: svn://www.crystallography.net/cod/cif/1/01/05/1010513.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_1010513
loop_
_publ_author_name
'Kiby, W'
_publ_section_title
;
Die Kristallstruktur von "Natriumchlorat" (Na Cl O~3~).
;
_journal_coden_ASTM ZEPYAA
_journal_name_full 'Zeitschrift fuer Physik'
_journal_page_first 213
_journal_page_last 250
_journal_paper_doi 10.1007/BF01328680
_journal_volume 17
_journal_year 1923
_chemical_formula_structural 'Na Cl O3'
_chemical_formula_sum 'Cl Na O3'
_chemical_name_systematic 'Sodium chlorate'
_space_group_IT_number 198
_symmetry_cell_setting cubic
_symmetry_Int_Tables_number 198
_symmetry_space_group_name_Hall 'P 2ac 2ab 3'
_symmetry_space_group_name_H-M 'P 21 3'
_cell_angle_alpha 90
_cell_angle_beta 90
_cell_angle_gamma 90
_cell_formula_units_Z 4
_cell_length_a 6.55
_cell_length_b 6.55
_cell_length_c 6.55
_cell_volume 281.0
_cod_database_code 1010513
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
y,z,x
z,x,y
1/2+x,1/2-y,-z
1/2+y,1/2-z,-x
1/2+z,1/2-x,-y
-x,1/2+y,1/2-z
-y,1/2+z,1/2-x
-z,1/2+x,1/2-y
1/2-x,-y,1/2+z
1/2-y,-z,1/2+x
1/2-z,-x,1/2+y
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_symmetry_multiplicity
_atom_site_Wyckoff_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
_atom_site_attached_hydrogens
_atom_site_calc_flag
Na1 Na1+ 4 a 0.071 0.071 0.071 1. 0 d
Cl1 Cl5+ 4 a 0.429 0.429 0.429 1. 0 d
O1 O2- 12 b 0.301 0.473 0.59 1. 0 d
loop_
_atom_type_symbol
_atom_type_oxidation_number
Na1+ 1.000
Cl5+ 5.000
O2- -2.000
|
1010514.cif | #------------------------------------------------------------------------------
#$Date: 2015-01-27 21:58:39 +0200 (Tue, 27 Jan 2015) $
#$Revision: 130149 $
#$URL: svn://www.crystallography.net/cod/cif/1/01/05/1010514.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_1010514
loop_
_publ_author_name
'Ott, H'
_publ_section_title 'Das Gitter des Aluminiumnitrids (Al N).'
_journal_coden_ASTM ZEPYAA
_journal_name_full 'Zeitschrift fuer Physik'
_journal_page_first 201
_journal_page_last 214
_journal_paper_doi 10.1007/BF01328124
_journal_volume 22
_journal_year 1924
_chemical_formula_structural 'Al N'
_chemical_formula_sum 'Al N'
_chemical_name_systematic 'Aluminium nitride'
_space_group_IT_number 186
_symmetry_cell_setting hexagonal
_symmetry_Int_Tables_number 186
_symmetry_space_group_name_Hall 'P 6c -2c'
_symmetry_space_group_name_H-M 'P 63 m c'
_cell_angle_alpha 90
_cell_angle_beta 90
_cell_angle_gamma 120
_cell_formula_units_Z 2
_cell_length_a 3.113
_cell_length_b 3.113
_cell_length_c 4.981
_cell_volume 41.8
_exptl_crystal_density_meas 3.25
_cod_database_code 1010514
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,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
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_symmetry_multiplicity
_atom_site_Wyckoff_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
_atom_site_attached_hydrogens
_atom_site_calc_flag
Al1 Al3+ 2 b 0.3333 0.6667 0. 1. 0 d
N1 N3- 2 b 0.3333 0.6667 0.38 1. 0 d
loop_
_atom_type_symbol
_atom_type_oxidation_number
Al3+ 3.000
N3- -3.000
|
1010515.cif | #------------------------------------------------------------------------------
#$Date: 2016-02-14 16:26:36 +0200 (Sun, 14 Feb 2016) $
#$Revision: 176435 $
#$URL: svn://www.crystallography.net/cod/cif/1/01/05/1010515.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_1010515
loop_
_publ_author_name
'Hassel, O'
'Mark, H'
_publ_section_title
;
Ueber die Struktur der isomorphen Verbindungen (N H~4~)~3~ Zr F~7~ und
(N H~4~)~3~ Hf F~7.~
;
_journal_coden_ASTM ZEPYAA
_journal_name_full 'Zeitschrift fuer Physik'
_journal_page_first 89
_journal_page_last 101
_journal_paper_doi 10.1007/BF01328017
_journal_volume 27
_journal_year 1924
_chemical_formula_structural '(N H4)3 Zr F7'
_chemical_formula_sum 'F7 H12 N3 Zr'
_chemical_name_systematic 'Triammonium zirconium fluoride'
_space_group_IT_number 224
_symmetry_cell_setting cubic
_symmetry_space_group_name_Hall 'P 4n 2 3 -1n'
_symmetry_space_group_name_H-M 'P n -3 m :1'
_cell_angle_alpha 90
_cell_angle_beta 90
_cell_angle_gamma 90
_cell_formula_units_Z 4
_cell_length_a 9.35
_cell_length_b 9.35
_cell_length_c 9.35
_cell_volume 817.4
_cod_original_sg_symbol_H-M 'P n -3 m S'
_cod_original_formula_sum 'H12 F7 N3 Zr'
_cod_database_code 1010515
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
x,z,y
y,z,x
z,y,x
z,x,y
y,x,z
x,-y,-z
x,-z,-y
y,-z,-x
z,-y,-x
z,-x,-y
y,-x,-z
-x,y,-z
-x,z,-y
-y,z,-x
-z,y,-x
-z,x,-y
-y,x,-z
-x,-y,z
-x,-z,y
-y,-z,x
-z,-y,x
-z,-x,y
-y,-x,z
1/2-x,1/2-y,1/2-z
1/2-x,1/2-z,1/2-y
1/2-y,1/2-z,1/2-x
1/2-z,1/2-y,1/2-x
1/2-z,1/2-x,1/2-y
1/2-y,1/2-x,1/2-z
1/2-x,1/2+y,1/2+z
1/2-x,1/2+z,1/2+y
1/2-y,1/2+z,1/2+x
1/2-z,1/2+y,1/2+x
1/2-z,1/2+x,1/2+y
1/2-y,1/2+x,1/2+z
1/2+x,1/2-y,1/2+z
1/2+x,1/2-z,1/2+y
1/2+y,1/2-z,1/2+x
1/2+z,1/2-y,1/2+x
1/2+z,1/2-x,1/2+y
1/2+y,1/2-x,1/2+z
1/2+x,1/2+y,1/2-z
1/2+x,1/2+z,1/2-y
1/2+y,1/2+z,1/2-x
1/2+z,1/2+y,1/2-x
1/2+z,1/2+x,1/2-y
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
Zr1 Zr4+ 4 b 0.25 0.25 0.25 1. 0 d
F1 F1- 4 c 0.75 0.75 0.75 1. 0 d
F2 F1- 24 k 0.45(3) 0.45(3) 0.26(3) 1. 0 d
N1 N3- 12 g 0.18 0. 0. 1. 4 d
loop_
_atom_type_symbol
_atom_type_oxidation_number
Zr4+ 4.000
F1- -1.000
N3- -3.000
H1+ 1.000
|
1010516.cif | #------------------------------------------------------------------------------
#$Date: 2017-10-16 01:16:12 +0300 (Mon, 16 Oct 2017) $
#$Revision: 202026 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/01/05/1010516.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_1010516
loop_
_publ_author_name
'Vegard, L'
_publ_section_title
;
Die Struktur von festem N~2~ O~4~ bei der Temperatur von fluessiger
Luft.
;
_journal_coden_ASTM ZEPYAA
_journal_name_full 'Zeitschrift fuer Physik'
_journal_page_first 184
_journal_page_last 203
_journal_paper_doi 10.1007/BF01390966
_journal_volume 68
_journal_year 1931
_chemical_formula_structural 'N2 O4'
_chemical_formula_sum 'N2 O4'
_chemical_name_systematic 'Dinitrogen tetraoxide'
_space_group_IT_number 199
_symmetry_cell_setting cubic
_symmetry_Int_Tables_number 199
_symmetry_space_group_name_Hall 'I 2b 2c 3'
_symmetry_space_group_name_H-M 'I 21 3'
_cell_angle_alpha 90
_cell_angle_beta 90
_cell_angle_gamma 90
_cell_formula_units_Z 6
_cell_length_a 7.77
_cell_length_b 7.77
_cell_length_c 7.77
_cell_volume 469.1
_exptl_crystal_density_meas 1.94
_cod_database_code 1010516
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
y,z,x
z,x,y
1/2+x,1/2-y,-z
1/2+y,1/2-z,-x
1/2+z,1/2-x,-y
-x,1/2+y,1/2-z
-y,1/2+z,1/2-x
-z,1/2+x,1/2-y
1/2-x,-y,1/2+z
1/2-y,-z,1/2+x
1/2-z,-x,1/2+y
1/2+x,1/2+y,1/2+z
1/2+y,1/2+z,1/2+x
1/2+z,1/2+x,1/2+y
x,-y,1/2-z
y,-z,1/2-x
z,-x,1/2-y
1/2-x,y,-z
1/2-y,z,-x
1/2-z,x,-y
-x,1/2-y,z
-y,1/2-z,x
-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
N1 N0 12 b 0.403 0. 0.25 1. 0 d
O1 O0 24 c 0.178 0.25 0.403 1. 0 d
loop_
_atom_type_symbol
_atom_type_oxidation_number
N0 0.000
O0 0.000
loop_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 ChemSpider 2297499
2 AMCSD 0017427
|
1010517.cif | #------------------------------------------------------------------------------
#$Date: 2016-09-18 22:09:47 +0300 (Sun, 18 Sep 2016) $
#$Revision: 186639 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/01/05/1010517.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_1010517
loop_
_publ_author_name
'Hoard, J L'
'Goldstein, L'
_publ_section_title
;
The Structure of Potassium Hexachlorothalliate Dihydrate
;
_journal_coden_ASTM JCPSA6
_journal_name_full 'Journal of Chemical Physics'
_journal_page_first 645
_journal_page_last 649
_journal_paper_doi 10.1063/1.1749568
_journal_volume 3
_journal_year 1935
_chemical_formula_structural 'K3 Tl Cl6 (H2 O)2'
_chemical_formula_sum 'Cl6 H4 K3 O2 Tl'
_chemical_name_systematic 'Potassium hexachlorothallate dihydrate'
_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 14
_cell_length_a 15.841(20)
_cell_length_b 15.841(20)
_cell_length_c 18.005(20)
_cell_volume 4518.1
_exptl_crystal_density_meas 2.86
_cod_original_formula_sum 'H4 Cl6 K3 O2 Tl'
_cod_database_code 1010517
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
Tl1 Tl3+ 2 a 0. 0. 0. 1. 0 d
Tl2 Tl3+ 4 c 0. 0.5 0. 1. 0 d
Tl3 Tl3+ 8 f 0.25 0.25 0.25 1. 0 d
Cl1 Cl1- 4 e 0. 0. 0.142 1. 0 d
Cl2 Cl1- 8 i 0.161 0. 0. 1. 0 d
Cl3 Cl1- 8 g 0. 0.5 0.142 1. 0 d
Cl4 Cl1- 16 l 0.386 0.114 0. 1. 0 d
Cl5 Cl1- 16 m 0.181 -0.181 0.362 1. 0 d
Cl6 Cl1- 16 m 0.16 -0.16 0.163 1. 0 d
Cl7 Cl1- 16 k 0.364 0.864 0.25 1. 0 d
K1 K1+ 2 b 0. 0. 0.5 1. 0 d
K2 K1+ 8 h 0.214 0.214 0. 1. 0 d
K3 K1+ 16 n 0. 0.295 0.132 1. 0 d
K4 K1+ 16 n 0. 0.293 0.376 1. 0 d
O1 O2- 4 e 0. 0. 0.347 1. 2 d
O2 O2- 8 j 0.173 0. 0.5 1. 2 d
O3 O2- 16 n 0. 0.157 0.276 1. 2 d
loop_
_atom_type_symbol
_atom_type_oxidation_number
Tl3+ 3.000
Cl1- -1.000
K1+ 1.000
O2- -2.000
|
1010518.cif | #------------------------------------------------------------------------------
#$Date: 2016-09-18 22:09:47 +0300 (Sun, 18 Sep 2016) $
#$Revision: 186639 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/01/05/1010518.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_1010518
loop_
_publ_author_name
'Hoard, J L'
'Goldstein, L'
_publ_section_title
;
The Structure of Potassium Hexachlorothalliate Dihydrate
;
_journal_coden_ASTM JCPSA6
_journal_name_full 'Journal of Chemical Physics'
_journal_page_first 645
_journal_page_last 649
_journal_paper_doi 10.1063/1.1749568
_journal_volume 3
_journal_year 1935
_chemical_formula_structural 'Rb3 Tl Br6 (H2 O)1.143'
_chemical_formula_sum 'Br6 H2.286 O1.143 Rb3 Tl'
_chemical_name_systematic 'Rubidium hexabromothallate 1.143-hydrate'
_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 14
_cell_length_a 16.95
_cell_length_b 16.95
_cell_length_c 19.45
_cell_volume 5588.0
_exptl_crystal_density_meas 4.07
_cod_original_formula_sum 'H2.286 Br6 O1.143 Rb3 Tl'
_cod_database_code 1010518
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
Tl1 Tl3+ 2 a 0. 0. 0. 1. 0 d
Tl2 Tl3+ 4 c 0. 0.5 0. 1. 0 d
Tl3 Tl3+ 8 f 0.25 0.25 0.25 1. 0 d
Br1 Br1- 4 e 0. 0. 0.139 1. 0 d
Br2 Br1- 8 i 0.159 0. 0. 1. 0 d
Br3 Br1- 8 g 0. 0.5 0.139 1. 0 d
Br4 Br1- 16 l 0.387 0.113 0. 1. 0 d
Br5 Br1- 16 m 0.181 -0.181 0.36 1. 0 d
Br6 Br1- 16 m 0.161 -0.161 0.165 1. 0 d
Br7 Br1- 16 k 0.363 0.863 0.25 1. 0 d
Rb1 Rb1+ 2 b 0. 0. 0.5 1. 0 d
Rb2 Rb1+ 8 h 0.214 0.214 0. 1. 0 d
Rb3 Rb1+ 16 n 0. 0.295 0.132 1. 0 d
Rb4 Rb1+ 16 n 0. 0.293 0.366 1. 0 d
O1 O2- 16 n 0. 0.122 0.4 1. 2 d
loop_
_atom_type_symbol
_atom_type_oxidation_number
Tl3+ 3.000
Br1- -1.000
Rb1+ 1.000
O2- -2.000
|
1010519.cif | #------------------------------------------------------------------------------
#$Date: 2017-10-16 01:16:12 +0300 (Mon, 16 Oct 2017) $
#$Revision: 202026 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/01/05/1010519.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_1010519
loop_
_publ_author_name
'Rollier, M A'
'Hendricks, S B'
'Maxwell, L R'
_publ_section_title
;
The Crystal Structure of Polonium by Electron Diffraction
;
_journal_coden_ASTM JCPSA6
_journal_name_full 'Journal of Chemical Physics'
_journal_page_first 648
_journal_page_last 652
_journal_paper_doi 10.1063/1.1749762
_journal_volume 4
_journal_year 1936
_chemical_formula_structural Po
_chemical_formula_sum Po
_chemical_name_systematic Polonium
_space_group_IT_number 5
_symmetry_cell_setting monoclinic
_symmetry_Int_Tables_number 5
_symmetry_space_group_name_Hall 'C 2y'
_symmetry_space_group_name_H-M 'C 1 2 1'
_cell_angle_alpha 90
_cell_angle_beta 92
_cell_angle_gamma 90
_cell_formula_units_Z 12
_cell_length_a 7.42(7)
_cell_length_b 4.29(4)
_cell_length_c 14.1
_cell_volume 448.6
_cod_database_code 1010519
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
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_symmetry_multiplicity
_atom_site_Wyckoff_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
_atom_site_attached_hydrogens
_atom_site_calc_flag
Po1 Po0 4 c 0.05 0.27 0.245 1. 0 d
Po2 Po0 4 c 0.13 -0.2 0.43 1. 0 d
Po3 Po0 4 c 0.35 0.4 0.07 1. 0 d
loop_
_atom_type_symbol
_atom_type_oxidation_number
Po0 0.000
loop_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 ChemSpider 4886482
2 AMCSD 0017430
|
1010520.cif | #------------------------------------------------------------------------------
#$Date: 2015-01-27 21:58:39 +0200 (Tue, 27 Jan 2015) $
#$Revision: 130149 $
#$URL: svn://www.crystallography.net/cod/cif/1/01/05/1010520.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_1010520
loop_
_publ_author_name
'Zachariasen, W H'
_publ_section_title
;
The Crystal Structure of Germanium Disulphide
;
_journal_coden_ASTM JCPSA6
_journal_name_full 'Journal of Chemical Physics'
_journal_page_first 618
_journal_page_last 619
_journal_paper_doi 10.1063/1.1749915
_journal_volume 4
_journal_year 1936
_chemical_formula_structural 'Ge S2'
_chemical_formula_sum 'Ge S2'
_chemical_name_systematic 'Germanium sulfide'
_space_group_IT_number 43
_symmetry_cell_setting orthorhombic
_symmetry_Int_Tables_number 43
_symmetry_space_group_name_Hall 'F 2 -2d'
_symmetry_space_group_name_H-M 'F d d 2'
_cell_angle_alpha 90
_cell_angle_beta 90
_cell_angle_gamma 90
_cell_formula_units_Z 24
_cell_length_a 11.66(5)
_cell_length_b 22.34(10)
_cell_length_c 6.86(3)
_cell_volume 1786.9
_exptl_crystal_density_meas 3.01
_cod_database_code 1010520
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
-x,-y,z
1/4-x,1/4+y,1/4+z
1/4+x,1/4-y,1/4+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
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+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
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_symmetry_multiplicity
_atom_site_Wyckoff_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
_atom_site_attached_hydrogens
_atom_site_calc_flag
Ge1 Ge4+ 8 a 0. 0. 0. 1. 0 d
Ge2 Ge4+ 16 b 0.125 0.139 0. 1. 0 d
S1 S2- 16 b 0.022 0.08 0.183 1. 0 d
S2 S2- 16 b 0.152 -0.014 -0.183 1. 0 d
S3 S2- 16 b 0.062 0.125 -0.278 1. 0 d
loop_
_atom_type_symbol
_atom_type_oxidation_number
Ge4+ 4.000
S2- -2.000
|
1010521.cif | #------------------------------------------------------------------------------
#$Date: 2016-02-18 17:37:37 +0200 (Thu, 18 Feb 2016) $
#$Revision: 176729 $
#$URL: svn://www.crystallography.net/cod/cif/1/01/05/1010521.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_1010521
loop_
_publ_author_name
'Zachariasen, W H'
_publ_section_title
;
The Crystal Structure of Potassium Metaborate K~3~ (B~3~ O~6~)
;
_journal_coden_ASTM JCPSA6
_journal_name_full 'Journal of Chemical Physics'
_journal_page_first 919
_journal_page_last 922
_journal_paper_doi 10.1063/1.1749962
_journal_volume 5
_journal_year 1937
_chemical_formula_structural 'K3 (B3 O6)'
_chemical_formula_sum 'B3 K3 O6'
_chemical_name_systematic 'Potassium borate *'
_space_group_IT_number 167
_symmetry_cell_setting trigonal
_symmetry_space_group_name_Hall '-P 3* 2n'
_symmetry_space_group_name_H-M 'R -3 c :R'
_cell_angle_alpha 110.6
_cell_angle_beta 110.6
_cell_angle_gamma 110.6
_cell_formula_units_Z 2
_cell_length_a 7.76
_cell_length_b 7.76
_cell_length_c 7.76
_cell_volume 343.9
_exptl_crystal_density_meas 2.35(0)
_cod_original_sg_symbol_H-M 'R -3 c R'
_cod_database_code 1010521
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
y,z,x
z,x,y
-x,-y,-z
-y,-z,-x
-z,-x,-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
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_symmetry_multiplicity
_atom_site_Wyckoff_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+ 6 e 0.689(3) -0.189(3) 0.25 1. 0 d
B1 B3+ 6 e 0.361(6) 0.139(6) 0.25 1. 0 d
O1 O2- 6 e 0.465(6) 0.035(6) 0.25 1. 0 d
O2 O2- 6 e 0.146(6) 0.354(6) 0.25 1. 0 d
loop_
_atom_type_symbol
_atom_type_oxidation_number
K1+ 1.000
B3+ 3.000
O2- -2.000
|
1010522.cif | #------------------------------------------------------------------------------
#$Date: 2015-01-27 21:58:39 +0200 (Tue, 27 Jan 2015) $
#$Revision: 130149 $
#$URL: svn://www.crystallography.net/cod/cif/1/01/05/1010522.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_1010522
loop_
_publ_author_name
'Frevel, L K'
_publ_section_title 'The Crystal Structure of Sodium Sulfate III'
_journal_coden_ASTM JCPSA6
_journal_name_full 'Journal of Chemical Physics'
_journal_page_first 290
_journal_page_last 290
_journal_volume 8
_journal_year 1940
_chemical_formula_structural 'Na2 S O4'
_chemical_formula_sum 'Na2 O4 S'
_chemical_name_systematic 'Sodium sulfate - III'
_space_group_IT_number 52
_symmetry_cell_setting orthorhombic
_symmetry_Int_Tables_number 52
_symmetry_space_group_name_Hall '-P 2n 2b'
_symmetry_space_group_name_H-M 'P b n n'
_cell_angle_alpha 90
_cell_angle_beta 90
_cell_angle_gamma 90
_cell_formula_units_Z 4
_cell_length_a 5.59(2)
_cell_length_b 8.93(2)
_cell_length_c 6.98(2)
_cell_volume 348.4
_cod_database_code 1010522
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
-x,-y,-z
-x,1/2+y,z
1/2+x,-y,1/2+z
1/2+x,1/2+y,1/2-z
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_symmetry_multiplicity
_atom_site_Wyckoff_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
_atom_site_attached_hydrogens
_atom_site_calc_flag
S1 S6+ 4 d 0.25 0.097(1) 0.25 1. 0 d
Na1 Na1+ 4 d 0.25 0.435(10) 0.25 1. 0 d
Na2 Na1+ 4 c -0.25 0.25 0. 1. 0 d
O1 O2- 8 e 0.030(2) 0.197(3) 0.25 1. 0 d
O2 O2- 8 e 0.25 0. 0.072(2) 1. 0 d
loop_
_atom_type_symbol
_atom_type_oxidation_number
S6+ 6.000
Na1+ 1.000
O2- -2.000
|
1010523.cif | #------------------------------------------------------------------------------
#$Date: 2015-01-27 21:58:39 +0200 (Tue, 27 Jan 2015) $
#$Revision: 130149 $
#$URL: svn://www.crystallography.net/cod/cif/1/01/05/1010523.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_1010523
loop_
_publ_author_name
'Zachariasen, W H'
'Buckley, H E'
_publ_section_title
;
The Crystal Lattice of Anhydrous Sodium Sulphite,Na~2~ S O~3~
;
_journal_coden_ASTM PHRVAO
_journal_name_full
;
Physical Review (1,1893-132,1963/141,1966-188,1969)
;
_journal_page_first 1295
_journal_page_last 1305
_journal_volume 37
_journal_year 1931
_chemical_formula_structural 'Na2 S O3'
_chemical_formula_sum 'Na2 O3 S'
_chemical_name_systematic 'Sodium sulfate(IV)'
_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 2
_cell_length_a 5.441(4)
_cell_length_b 5.441(4)
_cell_length_c 6.133(7)
_cell_volume 157.2
_cod_database_code 1010523
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
Na1 Na1+ 1 a 0. 0. 0. 1. 0 d
Na2 Na1+ 1 b 0. 0. 0.5 1. 0 d
Na3 Na1+ 2 d 0.3333 0.6667 0.6667 1. 0 d
S1 S4+ 2 d 0.3333 0.6667 0.1667 1. 0 d
O1 O2- 6 g 0.139 0.403 0.25 1. 0 d
loop_
_atom_type_symbol
_atom_type_oxidation_number
Na1+ 1.000
S4+ 4.000
O2- -2.000
|
1010524.cif | #------------------------------------------------------------------------------
#$Date: 2015-01-27 21:58:39 +0200 (Tue, 27 Jan 2015) $
#$Revision: 130149 $
#$URL: svn://www.crystallography.net/cod/cif/1/01/05/1010524.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_1010524
loop_
_publ_author_name
'Zachariasen, W H'
_publ_section_title
;
The Crystal Lattice of Potassium Pyrosulphite,K~2~ S~2~ O~5~ and the
Structure of the Pyrosulphite Group
;
_journal_coden_ASTM PHRVAO
_journal_name_full
;
Physical Review (1,1893-132,1963/141,1966-188,1969)
;
_journal_page_first 923
_journal_page_last 935
_journal_volume 40
_journal_year 1932
_chemical_formula_structural 'K2 S2 O5'
_chemical_formula_sum 'K2 O5 S2'
_chemical_name_systematic 'Potassium pentaoxoduo-disulfate(IV)'
_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 102.68
_cell_angle_gamma 90
_cell_formula_units_Z 2
_cell_length_a 6.95
_cell_length_b 6.19
_cell_length_c 7.55
_cell_volume 316.9
_cod_database_code 1010524
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
K1 K1+ 2 e 0.22 0.25 0.95 1. 0 d
K2 K1+ 2 e 0.65 0.25 0.67 1. 0 d
S1 S4+ 2 e 0.7 0.25 0.22 1. 0 d
S2 S4+ 2 e 0.01 0.25 0.32 1. 0 d
O1 O2- 4 f 0.07 0.06 0.24 1. 0 d
O2 O2- 4 f 0.63 0.06 0.31 1. 0 d
O3 O2- 2 e 0.67 0.25 0.03 1. 0 d
loop_
_atom_type_symbol
_atom_type_oxidation_number
K1+ 1.000
S4+ 4.000
O2- -2.000
|
1010525.cif | #------------------------------------------------------------------------------
#$Date: 2015-01-27 21:58:39 +0200 (Tue, 27 Jan 2015) $
#$Revision: 130149 $
#$URL: svn://www.crystallography.net/cod/cif/1/01/05/1010525.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_1010525
loop_
_publ_author_name
'Ziegler, G E'
_publ_section_title
;
The Crystal Structure of Sodium Nitrite,Na N O~2~
;
_journal_coden_ASTM PHRVAO
_journal_name_full
;
Physical Review (1,1893-132,1963/141,1966-188,1969)
;
_journal_page_first 1040
_journal_page_last 1047
_journal_volume 38
_journal_year 1931
_chemical_formula_structural 'Na N O2'
_chemical_formula_sum 'N Na O2'
_chemical_name_systematic 'Sodium nitrate(III)'
_space_group_IT_number 44
_symmetry_cell_setting orthorhombic
_symmetry_Int_Tables_number 44
_symmetry_space_group_name_Hall 'I -2 -2'
_symmetry_space_group_name_H-M 'I m 2 m'
_cell_angle_alpha 90
_cell_angle_beta 90
_cell_angle_gamma 90
_cell_formula_units_Z 2
_cell_length_a 3.55
_cell_length_b 5.56
_cell_length_c 5.37
_cell_volume 106.0
_cod_database_code 1010525
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
-x,y,-z
-x,y,z
x,y,-z
1/2+x,1/2+y,1/2+z
1/2-x,1/2+y,1/2-z
1/2-x,1/2+y,1/2+z
1/2+x,1/2+y,1/2-z
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_symmetry_multiplicity
_atom_site_Wyckoff_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
_atom_site_attached_hydrogens
_atom_site_calc_flag
Na1 Na1+ 2 a 0. 0.583 0. 1. 0 d
N1 N3+ 2 a 0. 0.083 0. 1. 0 d
O1 O2- 4 c 0. 0. 0.194 1. 0 d
loop_
_atom_type_symbol
_atom_type_oxidation_number
Na1+ 1.000
N3+ 3.000
O2- -2.000
|
1010526.cif | #------------------------------------------------------------------------------
#$Date: 2017-10-13 02:32:00 +0300 (Fri, 13 Oct 2017) $
#$Revision: 201954 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/01/05/1010526.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_1010526
loop_
_publ_author_name
'Zachariasen, W H'
_publ_section_title 'Ueber die Kristallstruktur von Be O'
_journal_coden_ASTM NOGTAO
_journal_name_full 'Norsk Geologisk Tidsskrift'
_journal_page_first 189
_journal_page_last 200
_journal_volume 8
_journal_year 1925
_chemical_formula_structural 'Be O'
_chemical_formula_sum 'Be O'
_chemical_name_systematic 'Beryllium oxide'
_space_group_IT_number 186
_symmetry_cell_setting hexagonal
_symmetry_Int_Tables_number 186
_symmetry_space_group_name_Hall 'P 6c -2c'
_symmetry_space_group_name_H-M 'P 63 m c'
_cell_angle_alpha 90
_cell_angle_beta 90
_cell_angle_gamma 120
_cell_formula_units_Z 2
_cell_length_a 2.694
_cell_length_b 2.694
_cell_length_c 4.393
_cell_volume 27.6
_cod_database_code 1010526
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,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
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_symmetry_multiplicity
_atom_site_Wyckoff_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
_atom_site_attached_hydrogens
_atom_site_calc_flag
Be1 Be2+ 2 b 0.3333 0.6667 0.5 1. 0 d
O1 O2- 2 b 0.3333 0.6667 0.875 1. 0 d
loop_
_atom_type_symbol
_atom_type_oxidation_number
Be2+ 2.000
O2- -2.000
loop_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 ChemSpider 8394849
|
1010527.cif | #------------------------------------------------------------------------------
#$Date: 2016-02-14 16:26:36 +0200 (Sun, 14 Feb 2016) $
#$Revision: 176435 $
#$URL: svn://www.crystallography.net/cod/cif/1/01/05/1010527.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_1010527
loop_
_publ_author_name
'Beevers, C A'
'Lipson, H'
_publ_section_title
;
The Crystal Structure of Copper Sulfate Pentahydrate Cu S O~4~ (H~2~
O)~5~
;
_journal_coden_ASTM PRLAAZ
_journal_name_full
;
Proceedings of the Royal Society of London, Series A: Mathematical and
Physical Sciences (76,1906-)
;
_journal_page_first 570
_journal_page_last 582
_journal_paper_doi 10.1098/rspa.1934.0173
_journal_volume 146
_journal_year 1934
_chemical_formula_structural 'Cu S O4 (H2 O)5'
_chemical_formula_sum 'Cu H10 O9 S'
_chemical_name_systematic 'Copper sulfate pentahydrate'
_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 82.27
_cell_angle_beta 107.43
_cell_angle_gamma 102.67
_cell_formula_units_Z 2
_cell_length_a 6.12(6)
_cell_length_b 10.7(1)
_cell_length_c 5.97(6)
_cell_volume 362.9
_cod_original_formula_sum 'H10 Cu O9 S'
_cod_database_code 1010527
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
Cu1 Cu2+ 1 a 0. 0. 0. 1. 0 d
Cu2 Cu2+ 1 e 0.5 0.5 0. 1. 0 d
S1 S6+ 2 i 0. 0.28 0.64 1. 0 d
O1 O2- 2 i 0.89 0.15 0.69 1. 0 d
O2 O2- 2 i 0.24 0.31 0.82 1. 0 d
O3 O2- 2 i 0.86 0.38 0.64 1. 0 d
O4 O2- 2 i 0.02 0.3 0.38 1. 0 d
O5 O2- 2 i 0.83 0.08 0.16 1. 2 d
O6 O2- 2 i 0.29 0.11 0.17 1. 2 d
O7 O2- 2 i 0.48 0.41 0.32 1. 2 d
O8 O2- 2 i 0.76 0.42 0.01 1. 2 d
O9 O2- 2 i 0.43 0.12 0.65 1. 2 d
loop_
_atom_type_symbol
_atom_type_oxidation_number
Cu2+ 2.000
S6+ 6.000
O2- -2.000
H1+ 1.000
|
1010528.cif | #------------------------------------------------------------------------------
#$Date: 2022-09-25 22:10:12 +0300 (Sun, 25 Sep 2022) $
#$Revision: 278158 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/01/05/1010528.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_1010528
loop_
_publ_author_name
'Lipson, H'
'Beevers, C A'
_publ_section_title 'The Crystal Structure of the Alums'
_journal_coden_ASTM PRLAAZ
_journal_name_full
;
Proceedings of the Royal Society of London, Series A: Mathematical and
Physical Sciences (76,1906-)
;
_journal_page_first 664
_journal_page_last 680
_journal_paper_doi 10.1098/rspa.1935.0040
_journal_volume 148
_journal_year 1934
_chemical_formula_structural 'N H4 Al (S O4)2 (H2 O)12'
_chemical_formula_sum 'Al H28 N O20 S2'
_chemical_name_systematic 'Ammonium aluminium sulfate dodecahydrate'
_space_group_IT_number 205
_symmetry_cell_setting cubic
_symmetry_Int_Tables_number 205
_symmetry_space_group_name_Hall '-P 2ac 2ab 3'
_symmetry_space_group_name_H-M 'P a -3'
_cell_angle_alpha 90
_cell_angle_beta 90
_cell_angle_gamma 90
_cell_formula_units_Z 4
_cell_length_a 12.215
_cell_length_b 12.215
_cell_length_c 12.215
_cell_volume 1822.6
_cod_original_formula_sum 'H28 Al N O20 S2'
_cod_database_code 1010528
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
1/2+x,1/2-y,-z
-x,1/2+y,1/2-z
1/2-x,-y,1/2+z
y,z,x
1/2-y,-z,1/2+x
1/2+y,1/2-z,-x
-y,1/2+z,1/2-x
z,x,y
-z,1/2+x,1/2-y
1/2-z,-x,1/2+y
1/2+z,1/2-x,-y
-x,-y,-z
1/2-x,1/2+y,z
x,1/2-y,1/2+z
1/2+x,y,1/2-z
-y,-z,-x
1/2+y,z,1/2-x
1/2-y,1/2+z,x
y,1/2-z,1/2+x
-z,-x,-y
z,1/2-x,1/2+y
1/2+z,x,1/2-y
1/2-z,1/2+x,y
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
? ? ? ?
|
1010529.cif | #------------------------------------------------------------------------------
#$Date: 2022-09-25 22:10:12 +0300 (Sun, 25 Sep 2022) $
#$Revision: 278158 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/01/05/1010529.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_1010529
loop_
_publ_author_name
'Lipson, H'
'Beevers, C A'
_publ_section_title 'The Crystal Structure of the Alums'
_journal_coden_ASTM PRLAAZ
_journal_name_full
;
Proceedings of the Royal Society of London, Series A: Mathematical and
Physical Sciences (76,1906-)
;
_journal_page_first 664
_journal_page_last 680
_journal_paper_doi 10.1098/rspa.1935.0040
_journal_volume 148
_journal_year 1934
_chemical_formula_structural 'K Cr (S O4)2 (H2 O)12'
_chemical_formula_sum 'Cr H24 K O20 S2'
_chemical_name_systematic 'Potassium chromium sulfate dodecahydrate'
_space_group_IT_number 205
_symmetry_cell_setting cubic
_symmetry_Int_Tables_number 205
_symmetry_space_group_name_Hall '-P 2ac 2ab 3'
_symmetry_space_group_name_H-M 'P a -3'
_cell_angle_alpha 90
_cell_angle_beta 90
_cell_angle_gamma 90
_cell_formula_units_Z 4
_cell_length_a 12.171
_cell_length_b 12.171
_cell_length_c 12.171
_cell_volume 1802.9
_cod_original_formula_sum 'H24 Cr K O20 S2'
_cod_database_code 1010529
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
1/2+x,1/2-y,-z
-x,1/2+y,1/2-z
1/2-x,-y,1/2+z
y,z,x
1/2-y,-z,1/2+x
1/2+y,1/2-z,-x
-y,1/2+z,1/2-x
z,x,y
-z,1/2+x,1/2-y
1/2-z,-x,1/2+y
1/2+z,1/2-x,-y
-x,-y,-z
1/2-x,1/2+y,z
x,1/2-y,1/2+z
1/2+x,y,1/2-z
-y,-z,-x
1/2+y,z,1/2-x
1/2-y,1/2+z,x
y,1/2-z,1/2+x
-z,-x,-y
z,1/2-x,1/2+y
1/2+z,x,1/2-y
1/2-z,1/2+x,y
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
? ? ? ?
|
1010530.cif | #------------------------------------------------------------------------------
#$Date: 2022-09-25 22:10:12 +0300 (Sun, 25 Sep 2022) $
#$Revision: 278158 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/01/05/1010530.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_1010530
loop_
_publ_author_name
'Lipson, H'
'Beevers, C A'
_publ_section_title 'The Crystal Structure of the Alums'
_journal_coden_ASTM PRLAAZ
_journal_name_full
;
Proceedings of the Royal Society of London, Series A: Mathematical and
Physical Sciences (76,1906-)
;
_journal_page_first 664
_journal_page_last 680
_journal_paper_doi 10.1098/rspa.1935.0040
_journal_volume 148
_journal_year 1934
_chemical_formula_structural 'Cs Al (S O4)2 (H2 O)12'
_chemical_formula_sum 'Al Cs H24 O20 S2'
_chemical_name_systematic 'Caesium aluminium sulfate dodecahydrate'
_space_group_IT_number 205
_symmetry_cell_setting cubic
_symmetry_Int_Tables_number 205
_symmetry_space_group_name_Hall '-P 2ac 2ab 3'
_symmetry_space_group_name_H-M 'P a -3'
_cell_angle_alpha 90
_cell_angle_beta 90
_cell_angle_gamma 90
_cell_formula_units_Z 4
_cell_length_a 12.333
_cell_length_b 12.333
_cell_length_c 12.333
_cell_volume 1875.9
_cod_original_formula_sum 'H24 Al Cs O20 S2'
_cod_database_code 1010530
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
1/2+x,1/2-y,-z
-x,1/2+y,1/2-z
1/2-x,-y,1/2+z
y,z,x
1/2-y,-z,1/2+x
1/2+y,1/2-z,-x
-y,1/2+z,1/2-x
z,x,y
-z,1/2+x,1/2-y
1/2-z,-x,1/2+y
1/2+z,1/2-x,-y
-x,-y,-z
1/2-x,1/2+y,z
x,1/2-y,1/2+z
1/2+x,y,1/2-z
-y,-z,-x
1/2+y,z,1/2-x
1/2-y,1/2+z,x
y,1/2-z,1/2+x
-z,-x,-y
z,1/2-x,1/2+y
1/2+z,x,1/2-y
1/2-z,1/2+x,y
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
? ? ? ?
|
1010531.cif | #------------------------------------------------------------------------------
#$Date: 2022-09-25 22:10:12 +0300 (Sun, 25 Sep 2022) $
#$Revision: 278158 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/01/05/1010531.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_1010531
loop_
_publ_author_name
'Lipson, H'
'Beevers, C A'
_publ_section_title 'The Crystal Structure of the Alums'
_journal_coden_ASTM PRLAAZ
_journal_name_full
;
Proceedings of the Royal Society of London, Series A: Mathematical and
Physical Sciences (76,1906-)
;
_journal_page_first 664
_journal_page_last 680
_journal_paper_doi 10.1098/rspa.1935.0040
_journal_volume 148
_journal_year 1934
_chemical_formula_structural 'Tl Al (S O4)2 (H2 O)12'
_chemical_formula_sum 'Al H24 O20 S2 Tl'
_chemical_name_systematic 'Thallium aluminium sulfate dodecahydrate'
_space_group_IT_number 205
_symmetry_cell_setting cubic
_symmetry_Int_Tables_number 205
_symmetry_space_group_name_Hall '-P 2ac 2ab 3'
_symmetry_space_group_name_H-M 'P a -3'
_cell_angle_alpha 90
_cell_angle_beta 90
_cell_angle_gamma 90
_cell_formula_units_Z 4
_cell_length_a 12.207
_cell_length_b 12.207
_cell_length_c 12.207
_cell_volume 1819.0
_cod_original_formula_sum 'H24 Al O20 S2 Tl'
_cod_database_code 1010531
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
1/2+x,1/2-y,-z
-x,1/2+y,1/2-z
1/2-x,-y,1/2+z
y,z,x
1/2-y,-z,1/2+x
1/2+y,1/2-z,-x
-y,1/2+z,1/2-x
z,x,y
-z,1/2+x,1/2-y
1/2-z,-x,1/2+y
1/2+z,1/2-x,-y
-x,-y,-z
1/2-x,1/2+y,z
x,1/2-y,1/2+z
1/2+x,y,1/2-z
-y,-z,-x
1/2+y,z,1/2-x
1/2-y,1/2+z,x
y,1/2-z,1/2+x
-z,-x,-y
z,1/2-x,1/2+y
1/2+z,x,1/2-y
1/2-z,1/2+x,y
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
? ? ? ?
|
1010532.cif | #------------------------------------------------------------------------------
#$Date: 2022-09-25 22:10:12 +0300 (Sun, 25 Sep 2022) $
#$Revision: 278158 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/01/05/1010532.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_1010532
loop_
_publ_author_name
'Lipson, H'
'Beevers, C A'
_publ_section_title 'The Crystal Structure of the Alums'
_journal_coden_ASTM PRLAAZ
_journal_name_full
;
Proceedings of the Royal Society of London, Series A: Mathematical and
Physical Sciences (76,1906-)
;
_journal_page_first 664
_journal_page_last 680
_journal_paper_doi 10.1098/rspa.1935.0040
_journal_volume 148
_journal_year 1934
_chemical_formula_structural 'N H4 Fe (S O4)2 (H2 O)12'
_chemical_formula_sum 'Fe H28 N O20 S2'
_chemical_name_systematic 'Ammonium iron(III) sulfate dodecahydrate'
_space_group_IT_number 205
_symmetry_cell_setting cubic
_symmetry_Int_Tables_number 205
_symmetry_space_group_name_Hall '-P 2ac 2ab 3'
_symmetry_space_group_name_H-M 'P a -3'
_cell_angle_alpha 90
_cell_angle_beta 90
_cell_angle_gamma 90
_cell_formula_units_Z 4
_cell_length_a 12.293
_cell_length_b 12.293
_cell_length_c 12.293
_cell_volume 1857.7
_cod_original_formula_sum 'H28 Fe N O20 S2'
_cod_database_code 1010532
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
1/2+x,1/2-y,-z
-x,1/2+y,1/2-z
1/2-x,-y,1/2+z
y,z,x
1/2-y,-z,1/2+x
1/2+y,1/2-z,-x
-y,1/2+z,1/2-x
z,x,y
-z,1/2+x,1/2-y
1/2-z,-x,1/2+y
1/2+z,1/2-x,-y
-x,-y,-z
1/2-x,1/2+y,z
x,1/2-y,1/2+z
1/2+x,y,1/2-z
-y,-z,-x
1/2+y,z,1/2-x
1/2-y,1/2+z,x
y,1/2-z,1/2+x
-z,-x,-y
z,1/2-x,1/2+y
1/2+z,x,1/2-y
1/2-z,1/2+x,y
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
? ? ? ?
|
1010533.cif | #------------------------------------------------------------------------------
#$Date: 2022-09-25 22:10:12 +0300 (Sun, 25 Sep 2022) $
#$Revision: 278158 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/01/05/1010533.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_1010533
loop_
_publ_author_name
'Lipson, H'
'Beevers, C A'
_publ_section_title 'The Crystal Structure of the Alums'
_journal_coden_ASTM PRLAAZ
_journal_name_full
;
Proceedings of the Royal Society of London, Series A: Mathematical and
Physical Sciences (76,1906-)
;
_journal_page_first 664
_journal_page_last 680
_journal_paper_doi 10.1098/rspa.1935.0040
_journal_volume 148
_journal_year 1934
_chemical_formula_structural 'K Al (Se O4)2 (H2 O)12'
_chemical_formula_sum 'Al H24 K O20 Se2'
_chemical_name_systematic 'Potassium aluminium selenate dodecahydrate'
_space_group_IT_number 205
_symmetry_cell_setting cubic
_symmetry_Int_Tables_number 205
_symmetry_space_group_name_Hall '-P 2ac 2ab 3'
_symmetry_space_group_name_H-M 'P a -3'
_cell_angle_alpha 90
_cell_angle_beta 90
_cell_angle_gamma 90
_cell_formula_units_Z 4
_cell_length_a 12.351
_cell_length_b 12.351
_cell_length_c 12.351
_cell_volume 1884.1
_cod_original_formula_sum 'H24 Al K O20 Se2'
_cod_database_code 1010533
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
1/2+x,1/2-y,-z
-x,1/2+y,1/2-z
1/2-x,-y,1/2+z
y,z,x
1/2-y,-z,1/2+x
1/2+y,1/2-z,-x
-y,1/2+z,1/2-x
z,x,y
-z,1/2+x,1/2-y
1/2-z,-x,1/2+y
1/2+z,1/2-x,-y
-x,-y,-z
1/2-x,1/2+y,z
x,1/2-y,1/2+z
1/2+x,y,1/2-z
-y,-z,-x
1/2+y,z,1/2-x
1/2-y,1/2+z,x
y,1/2-z,1/2+x
-z,-x,-y
z,1/2-x,1/2+y
1/2+z,x,1/2-y
1/2-z,1/2+x,y
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
? ? ? ?
|
1010534.cif | #------------------------------------------------------------------------------
#$Date: 2016-02-14 16:26:36 +0200 (Sun, 14 Feb 2016) $
#$Revision: 176435 $
#$URL: svn://www.crystallography.net/cod/cif/1/01/05/1010534.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_1010534
loop_
_publ_author_name
'Lipson, H'
_publ_section_title
;
The Crystal Structure of (Cd S O~4~)~3~ (H~2~ O)~8~
;
_journal_coden_ASTM PRLAAZ
_journal_name_full
;
Proceedings of the Royal Society of London, Series A: Mathematical and
Physical Sciences (76,1906-)
;
_journal_page_first 462
_journal_page_last 470
_journal_paper_doi 10.1098/rspa.1936.0161
_journal_volume 156
_journal_year 1936
_chemical_formula_structural 'Cd S O4 (H2 O)2.667'
_chemical_formula_sum 'Cd H5.334 O6.667 S'
_chemical_name_systematic 'Cadmium sulfate 2.66-hydrate'
_space_group_IT_number 15
_symmetry_cell_setting monoclinic
_symmetry_Int_Tables_number 15
_symmetry_space_group_name_Hall '-I 2ya'
_symmetry_space_group_name_H-M 'I 1 2/a 1'
_cell_angle_alpha 90
_cell_angle_beta 117.27(8)
_cell_angle_gamma 90
_cell_formula_units_Z 12
_cell_length_a 9.44(1)
_cell_length_b 11.87(1)
_cell_length_c 16.49(2)
_cell_volume 1642.4
_cod_original_formula_sum 'H5.334 Cd O6.667 S'
_cod_database_code 1010534
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
1/2-x,y,-z
-x,-y,-z
1/2+x,-y,z
1/2+x,1/2+y,1/2+z
-x,1/2+y,1/2-z
1/2-x,1/2-y,1/2-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
Cd1 Cd2+ 4 e 0.25 0.05 0. 1. 0 d
Cd2 Cd2+ 8 f 0.12 0.405 0.155 1. 0 d
S1 S6+ 4 e 0.25 0.5 0. 1. 0 d
O1 O2- 8 f 0.39 0.58 0.02 1. 0 d
O2 O2- 8 f 0.29 0.42 0.08 1. 0 d
S2 S6+ 8 f 0.08 0.12 0.13 1. 0 d
O3 O2- 8 f 0.17 0.03 0.11 1. 0 d
O4 O2- 8 f 0.09 0.23 0.09 1. 0 d
O5 O2- 8 f -0.1 0.08 0.09 1. 0 d
O6 O2- 8 f 0.15 0.13 0.23 1. 0 d
O7 O2- 8 f 0.41 0.19 0.1 1. 2 d
O8 O2- 8 f 0.61 0.39 0.21 1. 2 d
O9 O2- 8 f 0.49 0.58 0.23 1. 2 d
O10 O2- 8 f 0.69 0.24 0.11 1. 2 d
H1 H1+ 8 f -1. -1. -1. 8. 0 dum
loop_
_atom_type_symbol
_atom_type_oxidation_number
Cd2+ 2.000
S6+ 6.000
O2- -2.000
H1+ 1.000
|
1010535.cif | #------------------------------------------------------------------------------
#$Date: 2015-01-27 21:58:39 +0200 (Tue, 27 Jan 2015) $
#$Revision: 130149 $
#$URL: svn://www.crystallography.net/cod/cif/1/01/05/1010535.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_1010535
loop_
_publ_author_name
'Zachariasen, W H'
_publ_section_title
;
Die Kristallstruktur der Telluride von Zink,Cadmium und Quecksilber
;
_journal_coden_ASTM NOGTAO
_journal_name_full 'Norsk Geologisk Tidsskrift'
_journal_page_first 302
_journal_page_last 306
_journal_volume 8
_journal_year 1926
_chemical_formula_structural 'Zn Te'
_chemical_formula_sum 'Te Zn'
_chemical_name_systematic 'Zinc telluride'
_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 6.07
_cell_length_b 6.07
_cell_length_c 6.07
_cell_volume 223.6
_exptl_crystal_density_meas 5.54
_cod_database_code 1010535
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
Zn1 Zn2+ 4 a 0. 0. 0. 1. 0 d
Te1 Te2- 4 b 0.5 0.5 0.5 1. 0 d
loop_
_atom_type_symbol
_atom_type_oxidation_number
Zn2+ 2.000
Te2- -2.000
|
1010536.cif | #------------------------------------------------------------------------------
#$Date: 2015-01-27 21:58:39 +0200 (Tue, 27 Jan 2015) $
#$Revision: 130149 $
#$URL: svn://www.crystallography.net/cod/cif/1/01/05/1010536.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_1010536
loop_
_publ_author_name
'Zachariasen, W H'
_publ_section_title
;
Die Kristallstruktur der Telluride von Zink,Cadmium und Quecksilber
;
_journal_coden_ASTM NOGTAO
_journal_name_full 'Norsk Geologisk Tidsskrift'
_journal_page_first 302
_journal_page_last 306
_journal_volume 8
_journal_year 1926
_chemical_formula_structural 'Cd Te'
_chemical_formula_sum 'Cd Te'
_chemical_name_systematic 'Cadmium telluride'
_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 6.41
_cell_length_b 6.41
_cell_length_c 6.41
_cell_volume 263.4
_exptl_crystal_density_meas 6.2
_cod_database_code 1010536
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
Cd1 Cd2+ 4 a 0. 0. 0. 1. 0 d
Te1 Te2- 4 b 0.5 0.5 0.5 1. 0 d
loop_
_atom_type_symbol
_atom_type_oxidation_number
Cd2+ 2.000
Te2- -2.000
|
1010537.cif | #------------------------------------------------------------------------------
#$Date: 2015-01-27 21:58:39 +0200 (Tue, 27 Jan 2015) $
#$Revision: 130149 $
#$URL: svn://www.crystallography.net/cod/cif/1/01/05/1010537.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_1010537
loop_
_publ_author_name
'Zachariasen, W H'
_publ_section_title
;
Die Kristallstruktur der Telluride von Zink,Cadmium und Quecksilber
;
_journal_coden_ASTM NOGTAO
_journal_name_full 'Norsk Geologisk Tidsskrift'
_journal_page_first 302
_journal_page_last 306
_journal_volume 8
_journal_year 1926
_chemical_formula_structural 'Hg Te'
_chemical_formula_sum 'Hg Te'
_chemical_name_systematic 'Mercury telluride'
_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 6.36
_cell_length_b 6.36
_cell_length_c 6.36
_cell_volume 257.3
_exptl_crystal_density_meas 8.63
_cod_database_code 1010537
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
Hg1 Hg2+ 4 a 0. 0. 0. 1. 0 d
Te1 Te2- 4 b 0.5 0.5 0.5 1. 0 d
loop_
_atom_type_symbol
_atom_type_oxidation_number
Hg2+ 2.000
Te2- -2.000
|
1010538.cif | #------------------------------------------------------------------------------
#$Date: 2015-01-27 21:58:39 +0200 (Tue, 27 Jan 2015) $
#$Revision: 130149 $
#$URL: svn://www.crystallography.net/cod/cif/1/01/05/1010538.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_1010538
loop_
_publ_author_name
'Zachariasen, W H'
_publ_section_title
;
Die Kristallstruktur der Telluride von Zink,Cadmium und Quecksilber
;
_journal_coden_ASTM NOGTAO
_journal_name_full 'Norsk Geologisk Tidsskrift'
_journal_page_first 302
_journal_page_last 306
_journal_volume 8
_journal_year 1926
_chemical_formula_structural 'Zn Te'
_chemical_formula_sum 'Te Zn'
_chemical_name_systematic 'Zinc telluride'
_space_group_IT_number 216
_symmetry_cell_setting cubic
_symmetry_Int_Tables_number 216
_symmetry_space_group_name_Hall 'F -4 2 3'
_symmetry_space_group_name_H-M 'F -4 3 m'
_cell_angle_alpha 90
_cell_angle_beta 90
_cell_angle_gamma 90
_cell_formula_units_Z 4
_cell_length_a 6.07
_cell_length_b 6.07
_cell_length_c 6.07
_cell_volume 223.6
_exptl_crystal_density_meas 5.54
_cod_database_code 1010538
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,1/2+y,1/2+z
1/2+x,y,1/2+z
1/2+x,1/2+y,z
y,1/2+z,1/2+x
1/2+y,z,1/2+x
1/2+y,1/2+z,x
z,1/2+x,1/2+y
1/2+z,x,1/2+y
1/2+z,1/2+x,y
x,1/2+z,1/2+y
1/2+x,z,1/2+y
1/2+x,1/2+z,y
y,1/2+x,1/2+z
1/2+y,x,1/2+z
1/2+y,1/2+x,z
z,1/2+y,1/2+x
1/2+z,y,1/2+x
1/2+z,1/2+y,x
x,1/2-y,1/2-z
1/2+x,-y,1/2-z
1/2+x,1/2-y,-z
y,1/2-z,1/2-x
1/2+y,-z,1/2-x
1/2+y,1/2-z,-x
z,1/2-x,1/2-y
1/2+z,-x,1/2-y
1/2+z,1/2-x,-y
x,1/2-z,1/2-y
1/2+x,-z,1/2-y
1/2+x,1/2-z,-y
y,1/2-x,1/2-z
1/2+y,-x,1/2-z
1/2+y,1/2-x,-z
z,1/2-y,1/2-x
1/2+z,-y,1/2-x
1/2+z,1/2-y,-x
-x,1/2+y,1/2-z
1/2-x,y,1/2-z
1/2-x,1/2+y,-z
-y,1/2+z,1/2-x
1/2-y,z,1/2-x
1/2-y,1/2+z,-x
-z,1/2+x,1/2-y
1/2-z,x,1/2-y
1/2-z,1/2+x,-y
-x,1/2+z,1/2-y
1/2-x,z,1/2-y
1/2-x,1/2+z,-y
-y,1/2+x,1/2-z
1/2-y,x,1/2-z
1/2-y,1/2+x,-z
-z,1/2+y,1/2-x
1/2-z,y,1/2-x
1/2-z,1/2+y,-x
-x,1/2-y,1/2+z
1/2-x,-y,1/2+z
1/2-x,1/2-y,z
-y,1/2-z,1/2+x
1/2-y,-z,1/2+x
1/2-y,1/2-z,x
-z,1/2-x,1/2+y
1/2-z,-x,1/2+y
1/2-z,1/2-x,y
-x,1/2-z,1/2+y
1/2-x,-z,1/2+y
1/2-x,1/2-z,y
-y,1/2-x,1/2+z
1/2-y,-x,1/2+z
1/2-y,1/2-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
Zn1 Zn2+ 4 a 0. 0. 0. 1. 0 d
Te1 Te2- 4 c 0.25 0.25 0.25 1. 0 d
loop_
_atom_type_symbol
_atom_type_oxidation_number
Zn2+ 2.000
Te2- -2.000
|
1010539.cif | #------------------------------------------------------------------------------
#$Date: 2015-01-27 21:58:39 +0200 (Tue, 27 Jan 2015) $
#$Revision: 130149 $
#$URL: svn://www.crystallography.net/cod/cif/1/01/05/1010539.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_1010539
loop_
_publ_author_name
'Zachariasen, W H'
_publ_section_title
;
Die Kristallstruktur der Telluride von Zink,Cadmium und Quecksilber
;
_journal_coden_ASTM NOGTAO
_journal_name_full 'Norsk Geologisk Tidsskrift'
_journal_page_first 302
_journal_page_last 306
_journal_volume 8
_journal_year 1926
_chemical_formula_structural 'Cd Te'
_chemical_formula_sum 'Cd Te'
_chemical_name_systematic 'Cadmium telluride'
_space_group_IT_number 216
_symmetry_cell_setting cubic
_symmetry_Int_Tables_number 216
_symmetry_space_group_name_Hall 'F -4 2 3'
_symmetry_space_group_name_H-M 'F -4 3 m'
_cell_angle_alpha 90
_cell_angle_beta 90
_cell_angle_gamma 90
_cell_formula_units_Z 4
_cell_length_a 6.41
_cell_length_b 6.41
_cell_length_c 6.41
_cell_volume 263.4
_exptl_crystal_density_meas 6.2
_cod_database_code 1010539
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,1/2+y,1/2+z
1/2+x,y,1/2+z
1/2+x,1/2+y,z
y,1/2+z,1/2+x
1/2+y,z,1/2+x
1/2+y,1/2+z,x
z,1/2+x,1/2+y
1/2+z,x,1/2+y
1/2+z,1/2+x,y
x,1/2+z,1/2+y
1/2+x,z,1/2+y
1/2+x,1/2+z,y
y,1/2+x,1/2+z
1/2+y,x,1/2+z
1/2+y,1/2+x,z
z,1/2+y,1/2+x
1/2+z,y,1/2+x
1/2+z,1/2+y,x
x,1/2-y,1/2-z
1/2+x,-y,1/2-z
1/2+x,1/2-y,-z
y,1/2-z,1/2-x
1/2+y,-z,1/2-x
1/2+y,1/2-z,-x
z,1/2-x,1/2-y
1/2+z,-x,1/2-y
1/2+z,1/2-x,-y
x,1/2-z,1/2-y
1/2+x,-z,1/2-y
1/2+x,1/2-z,-y
y,1/2-x,1/2-z
1/2+y,-x,1/2-z
1/2+y,1/2-x,-z
z,1/2-y,1/2-x
1/2+z,-y,1/2-x
1/2+z,1/2-y,-x
-x,1/2+y,1/2-z
1/2-x,y,1/2-z
1/2-x,1/2+y,-z
-y,1/2+z,1/2-x
1/2-y,z,1/2-x
1/2-y,1/2+z,-x
-z,1/2+x,1/2-y
1/2-z,x,1/2-y
1/2-z,1/2+x,-y
-x,1/2+z,1/2-y
1/2-x,z,1/2-y
1/2-x,1/2+z,-y
-y,1/2+x,1/2-z
1/2-y,x,1/2-z
1/2-y,1/2+x,-z
-z,1/2+y,1/2-x
1/2-z,y,1/2-x
1/2-z,1/2+y,-x
-x,1/2-y,1/2+z
1/2-x,-y,1/2+z
1/2-x,1/2-y,z
-y,1/2-z,1/2+x
1/2-y,-z,1/2+x
1/2-y,1/2-z,x
-z,1/2-x,1/2+y
1/2-z,-x,1/2+y
1/2-z,1/2-x,y
-x,1/2-z,1/2+y
1/2-x,-z,1/2+y
1/2-x,1/2-z,y
-y,1/2-x,1/2+z
1/2-y,-x,1/2+z
1/2-y,1/2-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
Cd1 Cd2+ 4 a 0. 0. 0. 1. 0 d
Te1 Te2- 4 c 0.25 0.25 0.25 1. 0 d
loop_
_atom_type_symbol
_atom_type_oxidation_number
Cd2+ 2.000
Te2- -2.000
|
1010540.cif | #------------------------------------------------------------------------------
#$Date: 2017-09-11 16:25:09 +0300 (Mon, 11 Sep 2017) $
#$Revision: 200452 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/01/05/1010540.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_1010540
loop_
_publ_author_name
'Ketelaar, J A A'
_publ_section_title
;
Crystal Structure of the Low Temperature Modification of Ammonium
Bromide
;
_journal_coden_ASTM NATUAS
_journal_name_full 'Nature (London)'
_journal_page_first 250
_journal_page_last 251
_journal_volume 134
_journal_year 1934
_chemical_formula_structural 'N H4 Br'
_chemical_formula_sum 'Br H4 N'
_chemical_name_systematic 'Ammonium bromide'
_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 6.007(6)
_cell_length_b 6.007(6)
_cell_length_c 4.035(4)
_cell_volume 145.6
_cod_original_sg_symbol_H-M 'P 4/n m m S'
_cod_original_formula_sum 'H4 Br N'
_cod_database_code 1010540
_cod_depositor_comments
;
Removing dummy H atoms since the hydrogen atoms they represent are already
marked using the _atom_site_attached_hydrogens data item.
Antanas Vaitkus,
2017-09-11
;
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
Br1 Br1- 2 c 0. 0.5 0.030(5) 1. 0 d
N1 N3- 2 b 0. 0. 0.5 1. 4 d
loop_
_atom_type_symbol
_atom_type_oxidation_number
Br1- -1.000
N3- -3.000
|
1010541.cif | #------------------------------------------------------------------------------
#$Date: 2017-10-15 03:23:08 +0300 (Sun, 15 Oct 2017) $
#$Revision: 202022 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/01/05/1010541.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_1010541
loop_
_publ_author_name
'Bragg, W L'
_publ_section_title
;
The Structure of Beryl, Be~3~ Al~2~ Si~6~ O~18~
;
_journal_coden_ASTM PRLAAZ
_journal_name_full
;
Proceedings of the Royal Society of London, Series A: Mathematical and
Physical Sciences (76,1906-)
;
_journal_page_first 691
_journal_page_last 714
_journal_paper_doi 10.1098/rspa.1926.0088
_journal_volume 111
_journal_year 1926
_chemical_formula_structural 'Be3 Al2 Si6 O18'
_chemical_formula_sum 'Al2 Be3 O18 Si6'
_chemical_name_systematic 'Triberyllium dialuminium catena-silicate'
_symmetry_cell_setting hexagonal
_symmetry_Int_Tables_number 192
_symmetry_space_group_name_H-M 'P 6/m c c S'
_cell_angle_alpha 90
_cell_angle_beta 90
_cell_angle_gamma 120
_cell_formula_units_Z 2
_cell_length_a 9.21(1)
_cell_length_b 9.21(1)
_cell_length_c 9.17(1)
_cell_volume 673.6
_cod_database_code 1010541
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
-x,-y,z
y-x,-x,z
x-y,x,z
-y,x-y,z
y,y-x,z
y,x,-z
-y,-x,-z
-x,y-x,-z
x,x-y,-z
x-y,-y,-z
y-x,y,-z
x,y,1/2-z
-x,-y,1/2-z
y-x,-x,1/2-z
x-y,x,1/2-z
-y,x-y,1/2-z
y,y-x,1/2-z
y,x,1/2+z
-y,-x,1/2+z
-x,y-x,1/2+z
x,x-y,1/2+z
x-y,-y,1/2+z
y-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
Al1 Al3+ 4 d 0.6667 0.3333 0. 1. 0 d
Be1 Be2+ 6 g 0.5 0. 0. 1. 0 d
Si1 Si4+ 12 l 0.39 0.12 0.25 1. 0 d
O1 O2- 24 m 0.48 0.15 0.1 1. 0 d
O2 O2- 12 l 0.3 0.24 0.25 1. 0 d
loop_
_atom_type_symbol
_atom_type_oxidation_number
Al3+ 3.000
Be2+ 2.000
Si4+ 4.000
O2- -2.000
loop_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 MPOD 1000131
2 MPOD 1000241
3 MPOD 1000242
|
1010542.cif | #------------------------------------------------------------------------------
#$Date: 2020-10-12 12:42:16 +0300 (Mon, 12 Oct 2020) $
#$Revision: 258310 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/01/05/1010542.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_1010542
loop_
_publ_author_name
'James, R. W.'
'Wood, W. A.'
_publ_section_title
;
The Crystal Structures of Barytes, Celestine and Anglesite
;
_journal_coden_ASTM PRLAAZ
_journal_name_full
;
Proceedings of the Royal Society of London, Series A: Mathematical and
Physical Sciences (76,1906-)
;
_journal_page_first 598
_journal_page_last 620
_journal_paper_doi 10.1098/rspa.1925.0148
_journal_volume 109
_journal_year 1925
_chemical_formula_structural 'Ba S O4'
_chemical_formula_sum 'Ba O4 S'
_chemical_name_mineral Baryte
_chemical_name_systematic 'Barium sulfate'
_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 8.85
_cell_length_b 5.43
_cell_length_c 7.13
_cell_volume 342.6
_cod_depositor_comments
;
Copied several data items from duplicate entry 1010543 and updated
the bibliographic information.
Antanas Vaitkus,
2020-10-12
;
_cod_database_code 9016579
loop_
_space_group_symop_id
_space_group_symop_operation_xyz
1 x,y,z
2 1/2+x,1/2-y,1/2-z
3 -x,1/2+y,-z
4 1/2-x,-y,1/2+z
5 -x,-y,-z
6 1/2-x,1/2+y,1/2+z
7 x,1/2-y,z
8 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
Ba1 Ba2+ 4 c 0.318 0.25 0.3388 1. 0 d
S1 S6+ 4 c 0.432 0.25 -0.1386 1. 0 d
O1 O2- 4 c -1. -1. -1. 4. 0 dum
loop_
_atom_type_symbol
_atom_type_oxidation_number
Ba2+ 2.000
S6+ 6.000
O2- -2.000
loop_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 AMCSD 0017447
|
1010543.cif | #------------------------------------------------------------------------------
#$Date: 2020-10-12 12:42:16 +0300 (Mon, 12 Oct 2020) $
#$Revision: 258310 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/01/05/1010543.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_1010543
loop_
_publ_author_name
'James, R. W.'
'Wood, W. A.'
_publ_section_title
;
The Crystal Structures of Barytes, Celestine and Anglesite
;
_journal_coden_ASTM PRLAAZ
_journal_name_full
;
Proceedings of the Royal Society of London, Series A: Mathematical and
Physical Sciences (76,1906-)
;
_journal_page_first 598
_journal_page_last 620
_journal_paper_doi 10.1098/rspa.1925.0148
_journal_volume 109
_journal_year 1925
_chemical_formula_structural 'Sr S O4'
_chemical_formula_sum 'O4 S Sr'
_chemical_name_mineral Celestine
_chemical_name_systematic 'Strontium sulfate'
_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 8.36
_cell_length_b 5.36
_cell_length_c 6.84
_cell_volume 306.5
_cod_depositor_comments
;
Copied several data items from duplicate entry 9016565 and updated
the bibliographic information.
Antanas Vaitkus,
2020-10-12
;
_cod_database_code 1010543
loop_
_space_group_symop_id
_space_group_symop_operation_xyz
1 x,y,z
2 1/2+x,1/2-y,1/2-z
3 -x,1/2+y,-z
4 1/2-x,-y,1/2+z
5 -x,-y,-z
6 1/2-x,1/2+y,1/2+z
7 x,1/2-y,z
8 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
Sr1 Sr2+ 4 c 0.3208 0.25 0.3388 1. 0 d
S1 S6+ 4 c 0.443 0.25 -0.1947 1. 0 d
O1 O2- 4 c -1. -1. -1. 4. 0 dum
loop_
_atom_type_symbol
_atom_type_oxidation_number
Sr2+ 2.000
S6+ 6.000
O2- -2.000
loop_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 AMCSD 0017448
|
1010544.cif | #------------------------------------------------------------------------------
#$Date: 2015-01-27 21:58:39 +0200 (Tue, 27 Jan 2015) $
#$Revision: 130149 $
#$URL: svn://www.crystallography.net/cod/cif/1/01/05/1010544.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_1010544
loop_
_publ_author_name
'Doell, W'
'Klemm, W'
_publ_section_title 'Ueber die Struktur einiger Dihalogenide'
_journal_coden_ASTM ZAACAB
_journal_name_full
;
Zeitschrift fuer Anorganische und Allgemeine Chemie
;
_journal_page_first 239
_journal_page_last 258
_journal_paper_doi 10.1002/zaac.19392410211
_journal_volume 241
_journal_year 1939
_chemical_formula_structural 'Sm Cl2'
_chemical_formula_sum 'Cl2 Sm'
_chemical_name_systematic 'Samarium(II) chloride'
_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 4.49(7)
_cell_length_b 7.53(2)
_cell_length_c 8.97(3)
_cell_volume 303.3
_cod_database_code 1010544
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_fract_x
_atom_site_fract_y
_atom_site_fract_z
? ? ? ?
|
1010545.cif | #------------------------------------------------------------------------------
#$Date: 2015-01-27 21:58:39 +0200 (Tue, 27 Jan 2015) $
#$Revision: 130149 $
#$URL: svn://www.crystallography.net/cod/cif/1/01/05/1010545.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_1010545
loop_
_publ_author_name
'Doell, W'
'Klemm, W'
_publ_section_title 'Ueber die Struktur einiger Dihalogenide'
_journal_coden_ASTM ZAACAB
_journal_name_full
;
Zeitschrift fuer Anorganische und Allgemeine Chemie
;
_journal_page_first 239
_journal_page_last 258
_journal_paper_doi 10.1002/zaac.19392410211
_journal_volume 241
_journal_year 1939
_chemical_formula_structural 'Yb I2'
_chemical_formula_sum 'I2 Yb'
_chemical_name_systematic 'Ytterbium(II) iodide'
_space_group_IT_number 164
_symmetry_cell_setting trigonal
_symmetry_Int_Tables_number 164
_symmetry_space_group_name_Hall '-P 3 2"'
_symmetry_space_group_name_H-M 'P -3 m 1'
_cell_angle_alpha 90
_cell_angle_beta 90
_cell_angle_gamma 120
_cell_formula_units_Z 1
_cell_length_a 4.48(2)
_cell_length_b 4.48(2)
_cell_length_c 6.96(3)
_cell_volume 121.0
_exptl_crystal_density_meas 5.7(2)
_cod_database_code 1010545
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
-y,x-y,z
y-x,-x,z
-y,-x,z
x,x-y,z
y-x,y,z
-x,-y,-z
y,y-x,-z
x-y,x,-z
y,x,-z
-x,y-x,-z
x-y,-y,-z
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
? ? ? ?
|
1010546.cif | #------------------------------------------------------------------------------
#$Date: 2015-01-27 21:58:39 +0200 (Tue, 27 Jan 2015) $
#$Revision: 130149 $
#$URL: svn://www.crystallography.net/cod/cif/1/01/05/1010546.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_1010546
loop_
_publ_author_name
'Haraldsen, H'
'Neuber, A'
_publ_section_title
;
Magnetische und roentgenographische Untersuchungen am System Chrom-
Tellur
;
_journal_coden_ASTM ZAACAB
_journal_name_full
;
Zeitschrift fuer Anorganische und Allgemeine Chemie
;
_journal_page_first 358
_journal_page_last 371
_journal_volume 234
_journal_year 1937
_chemical_formula_structural 'Cr Te'
_chemical_formula_sum 'Cr Te'
_chemical_name_systematic 'Chromium(II) telluride'
_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 3.95(5)
_cell_length_b 3.95(5)
_cell_length_c 6.16
_cell_volume 83.2
_cod_database_code 1010546
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_fract_x
_atom_site_fract_y
_atom_site_fract_z
? ? ? ?
|
1010547.cif | #------------------------------------------------------------------------------
#$Date: 2022-09-25 22:10:12 +0300 (Sun, 25 Sep 2022) $
#$Revision: 278158 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/01/05/1010547.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_1010547
loop_
_publ_author_name
'Kokkoros, P'
_publ_section_title
;
Vergleichende roentgenographische Untersuchungen von Arsenaten und
Selenaten
;
_journal_coden_ASTM PAATAK
_journal_name_full 'Praktika tes Akademias Athenon'
_journal_page_first 337
_journal_page_last 344
_journal_volume 13
_journal_year 1938
_chemical_formula_structural 'Cd Se O4 (H2 O)2'
_chemical_formula_sum 'Cd H4 O6 Se'
_chemical_name_systematic 'Cadmium selenate dihydrate'
_cell_angle_alpha 90
_cell_angle_beta 90
_cell_angle_gamma 90
_cell_formula_units_Z 8
_cell_length_a 10.42
_cell_length_b 10.71
_cell_length_c 9.365
_cell_volume 1045.1
_cod_original_formula_sum 'H4 Cd O6 Se'
_cod_database_code 1010547
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
? ? ? ?
|
1010548.cif | #------------------------------------------------------------------------------
#$Date: 2012-02-28 14:14:52 +0200 (Tue, 28 Feb 2012) $
#$Revision: 35911 $
#$URL: svn://www.crystallography.net/cod/cif/1/01/05/1010548.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_1010548
_chemical_name_systematic 'Manganese selenate dihydrate'
_chemical_formula_structural 'Mn Se O4 (H2 O)2'
_chemical_formula_sum 'H4 Mn O6 Se'
_publ_section_title
;
Vergleichende roentgenographische Untersuchungen von Arsenaten und
Selenaten
;
loop_
_publ_author_name 'Kokkoros, P'
_journal_name_full 'Praktika tes Akademias Athenon'
_journal_coden_ASTM PAATAK
_journal_volume 13
_journal_year 1938
_journal_page_first 337
_journal_page_last 344
_cell_length_a 10.47
_cell_length_b 10.51
_cell_length_c 9.24
_cell_angle_alpha 90
_cell_angle_beta 90
_cell_angle_gamma 90
_cell_volume 1016.8
_cell_formula_units_Z 8
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
? ? ? ?
_cod_database_code 1010548
|
1010549.cif | #------------------------------------------------------------------------------
#$Date: 2018-08-07 15:37:20 +0300 (Tue, 07 Aug 2018) $
#$Revision: 209441 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/01/05/1010549.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_1010549
loop_
_publ_author_name
'K\^ozu, Shukusuk\'e'
'Takan\'e, Katsutoshi'
_publ_section_title
;
Crystal structure of Cancrinite from D\^od\^o, Korea, II
;
_journal_coden_ASTM PIATA8
_journal_issue 3
_journal_name_full 'Proceedings of the Imperial Academy (Tokyo)'
_journal_page_first 105
_journal_page_last 108
_journal_paper_doi 10.2183/pjab1912.9.105
_journal_volume 9
_journal_year 1933
_chemical_compound_source 'from Dodo, Korea'
_chemical_formula_structural '(Na Al Si O4)3 Ca C O3'
_chemical_formula_sum 'C Al3 Ca Na3 O15 Si3'
_chemical_name_mineral Cancrinite
_chemical_name_systematic
;
Trisodium calcium trialuminium tris(silicate) carbonate
;
_space_group_IT_number 173
_symmetry_cell_setting hexagonal
_symmetry_Int_Tables_number 173
_symmetry_space_group_name_Hall 'P 6c'
_symmetry_space_group_name_H-M 'P 63'
_cell_angle_alpha 90
_cell_angle_beta 90
_cell_angle_gamma 120
_cell_formula_units_Z 1
_cell_length_a 12.72
_cell_length_b 12.72
_cell_length_c 5.18
_cell_volume 725.8
_exptl_crystal_density_meas 2.44
_cod_depositor_comments
;
Adding the _citation_author_ordinal data item.
Antanas Vaitkus,
2018-08-07
Correcting the summary chemical formula by changing it from
'Al3 Ca Na3 O15 Si3' to 'C Al3 Ca Na3 O15 Si3'.
Antanas Vaitkus,
2018-07-07
Correcting a mistake in the _atom_site_* loop by adding correct
values for the 'O(V)' atom.
Antanas Vaitkus,
2017-01-18
;
_cod_database_code 1010549
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
-y,x-y,z
y-x,-x,z
-x,-y,1/2+z
y,y-x,1/2+z
x-y,x,1/2+z
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
Ca Ca 0.67 0.33 -0.14
C C 0.67 0.33 0.36
Na(I) Na 0.50 0.50 0.22
Na(II) Na 0.50 0.50 -0.28
Si Si 0.33 0.26 0.26
Al Al 0.26 0.23 0.24
O(I) O 0.05 0.36 0.01
O(II) O 0.36 0.32 -0.03
O(III) O 0.17 0.27 0.26
O(VI) O -0.13 0.16 0.24
O(V) O 0.20 0.64 0.36
loop_
_citation_author_citation_id
_citation_author_ordinal
_citation_author_name
1 1 'K\^ozu, Shukusuk\'e'
1 2 'Takan\'e, Katsutoshi'
loop_
_citation_id
_citation_coordinate_linkage
_citation_journal_id_ASTM
_citation_journal_full
_citation_title
_citation_journal_volume
_citation_journal_issue
_citation_page_first
_citation_page_last
_citation_year
_citation_doi
1 yes PIATA8 'Proceedings of the Imperial Academy (Tokyo)'
'Crystal structure of Cancrinite from D\^od\^o, Korea, I' 9 2 56 59 1933
10.2183/pjab1912.9.56
|
1010550.cif | #------------------------------------------------------------------------------
#$Date: 2022-09-25 22:10:12 +0300 (Sun, 25 Sep 2022) $
#$Revision: 278158 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/01/05/1010550.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_1010550
loop_
_publ_author_name
'Santos, J A'
_publ_section_title
;
An X-Ray Study of the Caesium Salts of Certain 12-Heteropoly Acids
;
_journal_coden_ASTM PRLAAZ
_journal_name_full
;
Proceedings of the Royal Society of London, Series A: Mathematical and
Physical Sciences (76,1906-)
;
_journal_page_first 309
_journal_page_last 322
_journal_paper_doi 10.1098/rspa.1935.0103
_journal_volume 150
_journal_year 1935
_chemical_formula_structural 'Cs3 P W12 O40 (H2 O)'
_chemical_formula_sum 'Cs3 H2 O41 P W12'
_chemical_name_systematic 'Tricaesium dodecatungstatophosphate hydrate'
_cell_angle_alpha 90
_cell_angle_beta 90
_cell_angle_gamma 90
_cell_formula_units_Z 0
_cell_length_a 11.830(5)
_cell_length_b 11.830(5)
_cell_length_c 11.830(5)
_cell_volume 1655.6
_cod_original_formula_sum 'H2 Cs3 O41 P W12'
_cod_database_code 1010550
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
? ? ? ?
|
1010551.cif | #------------------------------------------------------------------------------
#$Date: 2022-09-25 22:10:12 +0300 (Sun, 25 Sep 2022) $
#$Revision: 278158 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/01/05/1010551.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_1010551
loop_
_publ_author_name
'Santos, J A'
_publ_section_title
;
An X-Ray Study of the Caesium Salts of Certain 12-Heteropoly Acids
;
_journal_coden_ASTM PRLAAZ
_journal_name_full
;
Proceedings of the Royal Society of London, Series A: Mathematical and
Physical Sciences (76,1906-)
;
_journal_page_first 309
_journal_page_last 322
_journal_paper_doi 10.1098/rspa.1935.0103
_journal_volume 150
_journal_year 1935
_chemical_formula_structural 'Cs3 H2 B W12 O40 (H2 O)'
_chemical_formula_sum 'B Cs3 H4 O41 W12'
_chemical_name_systematic
;
Tricaesium dihydrogen dodecatungstoborate hydrate
;
_cell_angle_alpha 90
_cell_angle_beta 90
_cell_angle_gamma 90
_cell_formula_units_Z 0
_cell_length_a 11.832(4)
_cell_length_b 11.832(4)
_cell_length_c 11.832(4)
_cell_volume 1656.4
_cod_original_formula_sum 'H4 B Cs3 O41 W12'
_cod_database_code 1010551
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
? ? ? ?
|
1010552.cif | #------------------------------------------------------------------------------
#$Date: 2022-09-25 22:10:12 +0300 (Sun, 25 Sep 2022) $
#$Revision: 278158 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/01/05/1010552.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_1010552
loop_
_publ_author_name
'Santos, J A'
_publ_section_title
;
An X-Ray Study of the Caesium Salts of Certain 12-Heteropoly Acids
;
_journal_coden_ASTM PRLAAZ
_journal_name_full
;
Proceedings of the Royal Society of London, Series A: Mathematical and
Physical Sciences (76,1906-)
;
_journal_page_first 309
_journal_page_last 322
_journal_paper_doi 10.1098/rspa.1935.0103
_journal_volume 150
_journal_year 1935
_chemical_formula_structural 'Cs3 H3 (H2 O4) (W O3)12 (H2 O)'
_chemical_formula_sum 'Cs3 H7 O41 W12'
_chemical_name_systematic 'Caesium tungstate hydrate *'
_cell_angle_alpha 90
_cell_angle_beta 90
_cell_angle_gamma 90
_cell_formula_units_Z 0
_cell_length_a 11.79(1)
_cell_length_b 11.79(1)
_cell_length_c 11.79(1)
_cell_volume 1638.9
_cod_original_formula_sum 'H7 Cs3 O41 W12'
_cod_database_code 1010552
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
? ? ? ?
|
1010553.cif | #------------------------------------------------------------------------------
#$Date: 2022-09-25 22:10:12 +0300 (Sun, 25 Sep 2022) $
#$Revision: 278158 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/01/05/1010553.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_1010553
loop_
_publ_author_name
'Bunn, C W'
'Clark, L M'
'Clifford, I L'
_publ_section_title
;
The Constitution and Formation of Bleaching Powder
;
_journal_coden_ASTM PRLAAZ
_journal_name_full
;
Proceedings of the Royal Society of London, Series A: Mathematical and
Physical Sciences (76,1906-)
;
_journal_page_first 141
_journal_page_last 167
_journal_paper_doi 10.1098/rspa.1935.0138
_journal_volume 151
_journal_year 1935
_chemical_formula_structural 'Ca (O Cl)2 (Ca (O H)2)2'
_chemical_formula_sum 'Ca3 Cl2 H4 O6'
_chemical_name_systematic 'Calcium bis(chlorate(I)) tetrahydroxide'
_cell_angle_alpha 90
_cell_angle_beta 90
_cell_angle_gamma 120
_cell_formula_units_Z 1
_cell_length_a 6.305
_cell_length_b 6.305
_cell_length_c 6.535
_cell_volume 225.0
_exptl_crystal_density_meas 2.1
_cod_original_formula_sum 'H4 Ca3 Cl2 O6'
_cod_database_code 1010553
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
? ? ? ?
|
1010554.cif | #------------------------------------------------------------------------------
#$Date: 2022-09-25 22:10:12 +0300 (Sun, 25 Sep 2022) $
#$Revision: 278158 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/01/05/1010554.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_1010554
loop_
_publ_author_name
'Bunn, C W'
'Clark, L M'
'Clifford, I L'
_publ_section_title
;
The Constitution and Formation of Bleaching Powder
;
_journal_coden_ASTM PRLAAZ
_journal_name_full
;
Proceedings of the Royal Society of London, Series A: Mathematical and
Physical Sciences (76,1906-)
;
_journal_page_first 141
_journal_page_last 167
_journal_paper_doi 10.1098/rspa.1935.0138
_journal_volume 151
_journal_year 1935
_chemical_formula_structural 'Ca (O Cl)2 (H2 O)3'
_chemical_formula_sum 'Ca Cl2 H6 O5'
_chemical_name_systematic 'Calcium bis(chlorate(I)) trihydrate'
_cell_angle_alpha 90
_cell_angle_beta 90
_cell_angle_gamma 90
_cell_formula_units_Z 8
_cell_length_a 12.04
_cell_length_b 12.04
_cell_length_c 8.65
_cell_volume 1253.9
_exptl_crystal_density_meas 2.1
_cod_original_formula_sum 'H6 Ca Cl2 O5'
_cod_database_code 1010554
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
? ? ? ?
|
1010555.cif | #------------------------------------------------------------------------------
#$Date: 2022-09-25 22:10:12 +0300 (Sun, 25 Sep 2022) $
#$Revision: 278158 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/01/05/1010555.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_1010555
loop_
_publ_author_name
'Feitknecht, W'
_publ_section_title
;
Ueber die Konstitution der festen basischen Salze zweiwertiger Metalle
;
_journal_coden_ASTM HCACAV
_journal_name_full 'Helvetica Chimica Acta'
_journal_page_first 177
_journal_page_last 188
_journal_paper_doi 10.1002/hlca.19370200123
_journal_volume 20
_journal_year 1937
_chemical_formula_structural 'Co (O H)1.5 (N O3)0.5'
_chemical_formula_sum 'Co H1.5 N0.5 O3'
_chemical_name_systematic 'Cobalt hydroxide nitrate *'
_cell_angle_alpha 90
_cell_angle_beta 90
_cell_angle_gamma 90
_cell_formula_units_Z 1
_cell_length_a 3.173(5)
_cell_length_b 3.173(5)
_cell_length_c 6.96(5)
_cell_volume 70.1
_exptl_crystal_density_meas 3.08
_cod_original_formula_sum 'H1.5 Co N.5 O3'
_cod_database_code 1010555
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
? ? ? ?
|
1010556.cif | #------------------------------------------------------------------------------
#$Date: 2022-09-25 22:10:12 +0300 (Sun, 25 Sep 2022) $
#$Revision: 278158 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/01/05/1010556.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_1010556
loop_
_publ_author_name
'Feitknecht, W.'
_publ_section_title
;
\"Uber die \a-Form der Hydroxide zweiwertiger Metalle
;
_journal_coden_ASTM HCACAV
_journal_issue 1
_journal_name_full 'Helvetica Chimica Acta'
_journal_page_first 766
_journal_page_last 784
_journal_paper_doi 10.1002/hlca.19380210199
_journal_volume 21
_journal_year 1938
_chemical_formula_structural 'Co0.5 Zn0.5 (O H)2'
_chemical_formula_sum 'Co0.5 H2 O2 Zn0.5'
_chemical_name_systematic 'Cobalt zinc hydroxide *'
_space_group_IT_number 164
_symmetry_cell_setting trigonal
_symmetry_Int_Tables_number 164
_symmetry_space_group_name_Hall '-P 3 2"'
_symmetry_space_group_name_H-M 'P -3 m 1'
_cell_angle_alpha 90
_cell_angle_beta 90
_cell_angle_gamma 120
_cell_formula_units_Z 3
_cell_length_a 3.176
_cell_length_b 3.176
_cell_length_c 4.64
_cell_volume 40.5
_cod_original_formula_sum 'H2 Co.5 O2 Zn.5'
_cod_database_code 1010556
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
-y,x-y,z
y-x,-x,z
-y,-x,z
x,x-y,z
y-x,y,z
-x,-y,-z
y,y-x,-z
x-y,x,-z
y,x,-z
-x,y-x,-z
x-y,-y,-z
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
? ? ? ?
|
1010557.cif | #------------------------------------------------------------------------------
#$Date: 2022-09-25 22:10:12 +0300 (Sun, 25 Sep 2022) $
#$Revision: 278158 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/01/05/1010557.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_1010557
loop_
_publ_author_name
'Ketelaar, A A'
'Rietdijk, A A'
'van Staveren, C H'
_publ_section_title
;
Die Kristallstruktur von Ammonium-, Kalium-, Rubidium- und
Caesiumstannibromid
;
_journal_coden_ASTM RTCPA3
_journal_name_full
;
Recueil des Travaux Chimiques des Pays-Bas et de la Belgique
;
_journal_page_first 907
_journal_page_last 908
_journal_volume 56
_journal_year 1937
_chemical_formula_structural '(N H4)2 Sn Br6'
_chemical_formula_sum 'Br6 H8 N2 Sn'
_chemical_name_systematic 'Ammonium hexabromostannate'
_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 10.57(1)
_cell_length_b 10.57(1)
_cell_length_c 10.57(1)
_cell_volume 1180.9
_exptl_crystal_density_meas 3.55
_cod_original_formula_sum 'H8 Br6 N2 Sn'
_cod_database_code 1010557
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_fract_x
_atom_site_fract_y
_atom_site_fract_z
? ? ? ?
|
1010558.cif | #------------------------------------------------------------------------------
#$Date: 2015-01-27 21:58:39 +0200 (Tue, 27 Jan 2015) $
#$Revision: 130149 $
#$URL: svn://www.crystallography.net/cod/cif/1/01/05/1010558.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_1010558
loop_
_publ_author_name
'Ketelaar, A A'
'Rietdijk, A A'
'van Staveren, C H'
_publ_section_title
;
Die Kristallstruktur von Ammonium-, Kalium-, Rubidium- und
Caesiumstannibromid
;
_journal_coden_ASTM RTCPA3
_journal_name_full
;
Recueil des Travaux Chimiques des Pays-Bas et de la Belgique
;
_journal_page_first 907
_journal_page_last 908
_journal_volume 56
_journal_year 1937
_chemical_formula_structural 'Rb2 Sn Br6'
_chemical_formula_sum 'Br6 Rb2 Sn'
_chemical_name_systematic 'Rubidium hexabromostannate'
_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 10.58(1)
_cell_length_b 10.58(1)
_cell_length_c 10.58(1)
_cell_volume 1184.3
_exptl_crystal_density_meas 4.29
_cod_database_code 1010558
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_fract_x
_atom_site_fract_y
_atom_site_fract_z
? ? ? ?
|
1010559.cif | #------------------------------------------------------------------------------
#$Date: 2015-01-27 21:58:39 +0200 (Tue, 27 Jan 2015) $
#$Revision: 130149 $
#$URL: svn://www.crystallography.net/cod/cif/1/01/05/1010559.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_1010559
loop_
_publ_author_name
'Ketelaar, A A'
'Rietdijk, A A'
'van Staveren, C H'
_publ_section_title
;
Die Kristallstruktur von Ammonium-, Kalium-, Rubidium- und
Caesiumstannibromid
;
_journal_coden_ASTM RTCPA3
_journal_name_full
;
Recueil des Travaux Chimiques des Pays-Bas et de la Belgique
;
_journal_page_first 907
_journal_page_last 908
_journal_volume 56
_journal_year 1937
_chemical_formula_structural 'Cs2 Sn Br6'
_chemical_formula_sum 'Br6 Cs2 Sn'
_chemical_name_systematic 'Caesium hexabromostannate'
_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 10.77(1)
_cell_length_b 10.77(1)
_cell_length_c 10.77(1)
_cell_volume 1249.2
_exptl_crystal_density_meas 4.56
_cod_database_code 1010559
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_fract_x
_atom_site_fract_y
_atom_site_fract_z
? ? ? ?
|
1010560.cif | #------------------------------------------------------------------------------
#$Date: 2016-01-25 02:45:24 +0200 (Mon, 25 Jan 2016) $
#$Revision: 174981 $
#$URL: svn://www.crystallography.net/cod/cif/1/01/05/1010560.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_1010560
loop_
_publ_author_name
'Zintl, E.'
'Harder, A.'
_publ_section_title 'Konstitution der Erdalkalihydride'
_journal_coden_ASTM ZEELAI
_journal_issue 1
_journal_name_full
;
Zeitschrift f\"ur Elektrochemie und angewandte physikalische Chemie
;
_journal_page_first 33
_journal_page_last 52
_journal_paper_doi 10.1002/bbpc.19350410110
_journal_volume 41
_journal_year 1935
_chemical_formula_structural 'Sr H2'
_chemical_formula_sum 'H2 Sr'
_chemical_name_systematic 'Strontium hydride'
_space_group_IT_number 62
_symmetry_cell_setting orthorhombic
_symmetry_Int_Tables_number 62
_symmetry_space_group_name_Hall '-P 2c 2n'
_symmetry_space_group_name_H-M 'P n a m'
_cell_angle_alpha 90
_cell_angle_beta 90
_cell_angle_gamma 90
_cell_formula_units_Z 4
_cell_length_a 6.364
_cell_length_b 7.343
_cell_length_c 3.875
_cell_volume 181.1
_exptl_crystal_density_meas 3.26
_cod_database_code 1010560
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
Sr1 Sr2+ 4 c 0.01 0.11 0.25 1. 0 d
H1 H1- 4 c 0.01 0.43 0.25 1. 0 d
H2 H1- 4 c 0.246 0.742 0.25 1. 0 d
loop_
_atom_type_symbol
_atom_type_oxidation_number
Sr2+ 2.000
H1- -1.000
|
1010561.cif | #------------------------------------------------------------------------------
#$Date: 2022-09-25 22:10:12 +0300 (Sun, 25 Sep 2022) $
#$Revision: 278158 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/01/05/1010561.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_1010561
loop_
_publ_author_name
'Zintl, E.'
'Harder, A.'
_publ_section_title 'Konstitution der Erdalkalihydride'
_journal_coden_ASTM ZEELAI
_journal_issue 1
_journal_name_full
;
Zeitschrift f\"ur Elektrochemie und angewandte physikalische Chemie
;
_journal_page_first 33
_journal_page_last 52
_journal_paper_doi 10.1002/bbpc.19350410110
_journal_volume 41
_journal_year 1935
_chemical_formula_structural 'Ca H2'
_chemical_formula_sum 'Ca H2'
_chemical_name_systematic 'Calcium hydride'
_cell_angle_alpha 90
_cell_angle_beta 90
_cell_angle_gamma 90
_cell_formula_units_Z 4
_cell_length_a 5.936
_cell_length_b 6.838
_cell_length_c 3.6
_cell_volume 146.1
_exptl_crystal_density_meas 1.7
_cod_original_formula_sum 'H2 Ca'
_cod_database_code 1010561
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
? ? ? ?
|
1010562.cif | #------------------------------------------------------------------------------
#$Date: 2022-09-25 22:10:12 +0300 (Sun, 25 Sep 2022) $
#$Revision: 278158 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/01/05/1010562.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_1010562
loop_
_publ_author_name
'Zintl, E.'
'Harder, A.'
_publ_section_title 'Konstitution der Erdalkalihydride'
_journal_coden_ASTM ZEELAI
_journal_issue 1
_journal_name_full
;
Zeitschrift f\"ur Elektrochemie und angewandte physikalische Chemie
;
_journal_page_first 33
_journal_page_last 52
_journal_paper_doi 10.1002/bbpc.19350410110
_journal_volume 41
_journal_year 1935
_chemical_formula_structural 'Ba H2'
_chemical_formula_sum 'Ba H2'
_chemical_name_systematic 'Barium hydride'
_cell_angle_alpha 90
_cell_angle_beta 90
_cell_angle_gamma 90
_cell_formula_units_Z 4
_cell_length_a 6.788
_cell_length_b 7.829
_cell_length_c 4.167
_cell_volume 221.4
_exptl_crystal_density_meas 4.21
_cod_original_formula_sum 'H2 Ba'
_cod_database_code 1010562
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
? ? ? ?
|
1010563.cif | #------------------------------------------------------------------------------
#$Date: 2017-10-18 10:07:10 +0300 (Wed, 18 Oct 2017) $
#$Revision: 202104 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/01/05/1010563.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_1010563
loop_
_publ_author_name
'Laschkarew, W E'
_publ_section_title 'Zur Struktur Al Cl~3~'
_journal_coden_ASTM ZAACAB
_journal_name_full
;
Zeitschrift fuer Anorganische und Allgemeine Chemie
;
_journal_page_first 270
_journal_page_last 276
_journal_paper_doi 10.1002/zaac.19301930123
_journal_volume 193
_journal_year 1930
_chemical_formula_structural 'Al Cl3'
_chemical_formula_sum 'Al Cl3'
_chemical_name_systematic 'Aluminium chloride'
_space_group_IT_number 1
_symmetry_space_group_name_Hall 'P 1'
_symmetry_space_group_name_H-M 'P 1'
_cell_angle_alpha 90
_cell_angle_beta 90
_cell_angle_gamma 120
_cell_formula_units_Z 1
_cell_length_a 3.475(1)
_cell_length_b 3.475(1)
_cell_length_c 8.51
_cell_volume 89.0
_diffrn_radiation_wavelength 0.710
_exptl_crystal_density_meas 2.4
_cod_database_code 1010563
_cod_depositor_comments
;
Adding coordinates from the original publication. As coordinates for
all the atoms are given in the paper, 'P 1' symmetry is assumed.
Andrius Merkys
2017-10-18
;
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
Cl1 0 0 0
Cl2 0.333333333333333 0.666666666666667 0.333333333333333
Cl3 0.666666666666667 0.333333333333333 0.666666666666667
Al 0 0 0.5
|
1010564.cif | #------------------------------------------------------------------------------
#$Date: 2022-09-25 22:10:12 +0300 (Sun, 25 Sep 2022) $
#$Revision: 278158 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/01/05/1010564.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_1010564
loop_
_publ_author_name
'Kraus, O'
_publ_section_title
;
Zur Kristallchemie der Heteropolysaeuren: Gibt es eine "isomere
Borwolframsaeure"?
;
_journal_coden_ASTM NATWAY
_journal_name_full Naturwissenschaften
_journal_page_first 238
_journal_page_last 239
_journal_paper_doi 10.1007/BF01491436
_journal_volume 28
_journal_year 1940
_chemical_formula_analytical '(B2 O3) (W O3)28 (H2 O)62'
_chemical_formula_structural 'B2 W28 O87 (H2 O)62'
_chemical_formula_sum 'B2 H124 O149 W28'
_chemical_name_systematic 'Boron tungsten oxide hydrate *'
_space_group_IT_number 176
_symmetry_cell_setting hexagonal
_symmetry_Int_Tables_number 176
_symmetry_space_group_name_Hall '-P 6c'
_symmetry_space_group_name_H-M 'P 63/m'
_cell_angle_alpha 90
_cell_angle_beta 90
_cell_angle_gamma 120
_cell_formula_units_Z 14
_cell_length_a 21.66
_cell_length_b 21.66
_cell_length_c 21.54
_cell_volume 8751.7
_cod_original_formula_sum 'H124 B2 O149 W28'
_cod_database_code 1010564
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
-y,x-y,z
y-x,-x,z
-x,-y,1/2+z
y,y-x,1/2+z
x-y,x,1/2+z
-x,-y,-z
y,y-x,-z
x-y,x,-z
x,y,1/2-z
-y,x-y,1/2-z
y-x,-x,1/2-z
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
? ? ? ?
|
1010565.cif | #------------------------------------------------------------------------------
#$Date: 2015-01-27 21:58:39 +0200 (Tue, 27 Jan 2015) $
#$Revision: 130149 $
#$URL: svn://www.crystallography.net/cod/cif/1/01/05/1010565.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_1010565
loop_
_publ_author_name
'Barth, T'
_publ_section_title 'The structure of Risorite'
_journal_coden_ASTM NOGTAO
_journal_name_full 'Norsk Geologisk Tidsskrift'
_journal_page_first 37
_journal_page_last 39
_journal_volume 9
_journal_year 1926
_chemical_formula_structural 'Fe Nb O4'
_chemical_formula_sum 'Fe Nb O4'
_chemical_name_mineral 'Fergusonite titanian'
_chemical_name_systematic 'Iron(III) niobium oxide'
_space_group_IT_number 83
_symmetry_cell_setting tetragonal
_symmetry_Int_Tables_number 83
_symmetry_space_group_name_Hall '-P 4'
_symmetry_space_group_name_H-M 'P 4/m'
_cell_angle_alpha 90
_cell_angle_beta 90
_cell_angle_gamma 90
_cell_formula_units_Z 8
_cell_length_a 7.78
_cell_length_b 7.78
_cell_length_c 11.41
_cell_volume 690.6
_exptl_crystal_density_meas 5.17
_cod_database_code 1010565
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
-x,-y,z
-y,x,z
y,-x,z
-x,-y,-z
x,y,-z
y,-x,-z
-y,x,-z
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
? ? ? ?
|
1010566.cif | #------------------------------------------------------------------------------
#$Date: 2016-02-18 17:37:37 +0200 (Thu, 18 Feb 2016) $
#$Revision: 176729 $
#$URL: svn://www.crystallography.net/cod/cif/1/01/05/1010566.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_1010566
loop_
_publ_author_name
'Spiegelberg, P'
_publ_section_title 'X-Ray Studies on Potassium Antimonates'
_journal_coden_ASTM ARKGAJ
_journal_name_full 'Arkiv foer Kemi, Mineralogi och Geologi, A'
_journal_page_first 1
_journal_page_last 12
_journal_volume 14
_journal_year 1940
_chemical_formula_structural 'K Sb O3'
_chemical_formula_sum 'K O3 Sb'
_chemical_name_systematic 'Potassium catena-antimonate'
_space_group_IT_number 148
_symmetry_cell_setting trigonal
_symmetry_space_group_name_Hall '-P 3*'
_symmetry_space_group_name_H-M 'R -3 :R'
_cell_angle_alpha 46.33
_cell_angle_beta 46.33
_cell_angle_gamma 46.33
_cell_formula_units_Z 2
_cell_length_a 6.814
_cell_length_b 6.814
_cell_length_c 6.814
_cell_volume 151.1
_cod_original_sg_symbol_H-M 'R -3 R'
_cod_database_code 1010566
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
y,z,x
z,x,y
-x,-y,-z
-y,-z,-x
-z,-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
K1 K1+ 2 c 0.356 0.356 0.356 1. 0 d
Sb1 Sb5+ 2 c 0.161 0.161 0.161 1. 0 d
O1 O2- 6 f 0.52 -0.09 0.23 1. 0 d
loop_
_atom_type_symbol
_atom_type_oxidation_number
K1+ 1.000
Sb5+ 5.000
O2- -2.000
|
1010567.cif | #------------------------------------------------------------------------------
#$Date: 2015-01-27 21:58:39 +0200 (Tue, 27 Jan 2015) $
#$Revision: 130149 $
#$URL: svn://www.crystallography.net/cod/cif/1/01/05/1010567.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_1010567
loop_
_publ_author_name
'MacGillavry, C H'
'Nijveld, H'
'Dierdorp, S'
'Karsten, J'
_publ_section_title
;
Die Krystallstruktur von NH~4~CdCl~3~ und RbCdCl~3~
;
_journal_coden_ASTM RTCPA3
_journal_name_full
;
Recueil des Travaux Chimiques des Pays-Bas et de la Belgique
;
_journal_page_first 193
_journal_page_last 200
_journal_volume 58
_journal_year 1939
_chemical_formula_structural 'Rb Cd Cl3'
_chemical_formula_sum 'Cd Cl3 Rb'
_chemical_name_systematic 'Rubidium trichlorocadmate'
_space_group_IT_number 62
_symmetry_cell_setting orthorhombic
_symmetry_Int_Tables_number 62
_symmetry_space_group_name_Hall '-P 2c 2n'
_symmetry_space_group_name_H-M 'P n a m'
_cell_angle_alpha 90
_cell_angle_beta 90
_cell_angle_gamma 90
_cell_formula_units_Z 4
_cell_length_a 9.01
_cell_length_b 14.93
_cell_length_c 4.01
_cell_volume 539.4
_cod_database_code 1010567
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
Cd1 Cd2+ 4 c 0.1639 0.0569 0.75 1. 0 d
Cl1 Cl1- 4 c 0.2861 0.2153 0.75 1. 0 d
Cl2 Cl1- 4 c -0.0208 0.1014 0.25 1. 0 d
Cl3 Cl1- 4 c 0.3278 -0.0056 0.25 1. 0 d
Rb1 Rb1+ 4 c 0.075 0.3278 0.25 1. 0 d
loop_
_atom_type_symbol
_atom_type_oxidation_number
Cd2+ 2.000
Cl1- -1.000
Rb1+ 1.000
|
1010568.cif | #------------------------------------------------------------------------------
#$Date: 2015-01-27 21:58:39 +0200 (Tue, 27 Jan 2015) $
#$Revision: 130149 $
#$URL: svn://www.crystallography.net/cod/cif/1/01/05/1010568.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_1010568
loop_
_publ_author_name
'Herrmann, K'
'Ilge, W'
_publ_section_title
;
Roentgenographische Strukturerforschung der kubischen Modifikation der
Perchlorate.
;
_journal_coden_ASTM ZEKGAX
_journal_name_full
;
Zeitschrift fuer Kristallographie, Kristallgeometrie, Kristallphysik,
Kristallchemie (-144,1977)
;
_journal_page_first 41
_journal_page_last 66
_journal_volume 75
_journal_year 1930
_chemical_formula_structural 'K Cl O4'
_chemical_formula_sum 'Cl K O4'
_chemical_name_systematic 'Potassium chlorate(VII)'
_space_group_IT_number 216
_symmetry_cell_setting cubic
_symmetry_Int_Tables_number 216
_symmetry_space_group_name_Hall 'F -4 2 3'
_symmetry_space_group_name_H-M 'F -4 3 m'
_cell_angle_alpha 90
_cell_angle_beta 90
_cell_angle_gamma 90
_cell_formula_units_Z 4
_cell_length_a 7.47
_cell_length_b 7.47
_cell_length_c 7.47
_cell_volume 416.8
_cod_database_code 1010568
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,1/2+y,1/2+z
1/2+x,y,1/2+z
1/2+x,1/2+y,z
y,1/2+z,1/2+x
1/2+y,z,1/2+x
1/2+y,1/2+z,x
z,1/2+x,1/2+y
1/2+z,x,1/2+y
1/2+z,1/2+x,y
x,1/2+z,1/2+y
1/2+x,z,1/2+y
1/2+x,1/2+z,y
y,1/2+x,1/2+z
1/2+y,x,1/2+z
1/2+y,1/2+x,z
z,1/2+y,1/2+x
1/2+z,y,1/2+x
1/2+z,1/2+y,x
x,1/2-y,1/2-z
1/2+x,-y,1/2-z
1/2+x,1/2-y,-z
y,1/2-z,1/2-x
1/2+y,-z,1/2-x
1/2+y,1/2-z,-x
z,1/2-x,1/2-y
1/2+z,-x,1/2-y
1/2+z,1/2-x,-y
x,1/2-z,1/2-y
1/2+x,-z,1/2-y
1/2+x,1/2-z,-y
y,1/2-x,1/2-z
1/2+y,-x,1/2-z
1/2+y,1/2-x,-z
z,1/2-y,1/2-x
1/2+z,-y,1/2-x
1/2+z,1/2-y,-x
-x,1/2+y,1/2-z
1/2-x,y,1/2-z
1/2-x,1/2+y,-z
-y,1/2+z,1/2-x
1/2-y,z,1/2-x
1/2-y,1/2+z,-x
-z,1/2+x,1/2-y
1/2-z,x,1/2-y
1/2-z,1/2+x,-y
-x,1/2+z,1/2-y
1/2-x,z,1/2-y
1/2-x,1/2+z,-y
-y,1/2+x,1/2-z
1/2-y,x,1/2-z
1/2-y,1/2+x,-z
-z,1/2+y,1/2-x
1/2-z,y,1/2-x
1/2-z,1/2+y,-x
-x,1/2-y,1/2+z
1/2-x,-y,1/2+z
1/2-x,1/2-y,z
-y,1/2-z,1/2+x
1/2-y,-z,1/2+x
1/2-y,1/2-z,x
-z,1/2-x,1/2+y
1/2-z,-x,1/2+y
1/2-z,1/2-x,y
-x,1/2-z,1/2+y
1/2-x,-z,1/2+y
1/2-x,1/2-z,y
-y,1/2-x,1/2+z
1/2-y,-x,1/2+z
1/2-y,1/2-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
K1 K1+ 4 b 0.5 0. 0. 1. 0 d
Cl1 Cl7+ 4 a 0. 0. 0. 1. 0 d
O1 O2- 16 e 0.127(4) 0.127(4) 0.127(4) 1. 0 d
loop_
_atom_type_symbol
_atom_type_oxidation_number
K1+ 1.000
Cl7+ 7.000
O2- -2.000
|
1010569.cif | #------------------------------------------------------------------------------
#$Date: 2017-09-11 16:25:09 +0300 (Mon, 11 Sep 2017) $
#$Revision: 200452 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/01/05/1010569.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_1010569
loop_
_publ_author_name
'Herrmann, K'
'Ilge, W'
_publ_section_title
;
Roentgenographische Strukturerforschung der kubischen Modifikation der
Perchlorate.
;
_journal_coden_ASTM ZEKGAX
_journal_name_full
;
Zeitschrift fuer Kristallographie, Kristallgeometrie, Kristallphysik,
Kristallchemie (-144,1977)
;
_journal_page_first 41
_journal_page_last 66
_journal_volume 75
_journal_year 1930
_chemical_formula_structural 'N H4 Cl O4'
_chemical_formula_sum 'Cl H4 N O4'
_chemical_name_systematic 'Ammonium chlorate(VII)'
_space_group_IT_number 216
_symmetry_cell_setting cubic
_symmetry_Int_Tables_number 216
_symmetry_space_group_name_Hall 'F -4 2 3'
_symmetry_space_group_name_H-M 'F -4 3 m'
_cell_angle_alpha 90
_cell_angle_beta 90
_cell_angle_gamma 90
_cell_formula_units_Z 4
_cell_length_a 7.63
_cell_length_b 7.63
_cell_length_c 7.63
_cell_volume 444.2
_cod_original_formula_sum 'H4 Cl N O4'
_cod_database_code 1010569
_cod_depositor_comments
;
Removing dummy H atoms since the hydrogen atoms they represent are already
marked using the _atom_site_attached_hydrogens data item.
Antanas Vaitkus,
2017-09-11
;
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,1/2+y,1/2+z
1/2+x,y,1/2+z
1/2+x,1/2+y,z
y,1/2+z,1/2+x
1/2+y,z,1/2+x
1/2+y,1/2+z,x
z,1/2+x,1/2+y
1/2+z,x,1/2+y
1/2+z,1/2+x,y
x,1/2+z,1/2+y
1/2+x,z,1/2+y
1/2+x,1/2+z,y
y,1/2+x,1/2+z
1/2+y,x,1/2+z
1/2+y,1/2+x,z
z,1/2+y,1/2+x
1/2+z,y,1/2+x
1/2+z,1/2+y,x
x,1/2-y,1/2-z
1/2+x,-y,1/2-z
1/2+x,1/2-y,-z
y,1/2-z,1/2-x
1/2+y,-z,1/2-x
1/2+y,1/2-z,-x
z,1/2-x,1/2-y
1/2+z,-x,1/2-y
1/2+z,1/2-x,-y
x,1/2-z,1/2-y
1/2+x,-z,1/2-y
1/2+x,1/2-z,-y
y,1/2-x,1/2-z
1/2+y,-x,1/2-z
1/2+y,1/2-x,-z
z,1/2-y,1/2-x
1/2+z,-y,1/2-x
1/2+z,1/2-y,-x
-x,1/2+y,1/2-z
1/2-x,y,1/2-z
1/2-x,1/2+y,-z
-y,1/2+z,1/2-x
1/2-y,z,1/2-x
1/2-y,1/2+z,-x
-z,1/2+x,1/2-y
1/2-z,x,1/2-y
1/2-z,1/2+x,-y
-x,1/2+z,1/2-y
1/2-x,z,1/2-y
1/2-x,1/2+z,-y
-y,1/2+x,1/2-z
1/2-y,x,1/2-z
1/2-y,1/2+x,-z
-z,1/2+y,1/2-x
1/2-z,y,1/2-x
1/2-z,1/2+y,-x
-x,1/2-y,1/2+z
1/2-x,-y,1/2+z
1/2-x,1/2-y,z
-y,1/2-z,1/2+x
1/2-y,-z,1/2+x
1/2-y,1/2-z,x
-z,1/2-x,1/2+y
1/2-z,-x,1/2+y
1/2-z,1/2-x,y
-x,1/2-z,1/2+y
1/2-x,-z,1/2+y
1/2-x,1/2-z,y
-y,1/2-x,1/2+z
1/2-y,-x,1/2+z
1/2-y,1/2-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
N1 N3- 4 b 0.5 0. 0. 1. 4 d
Cl1 Cl7+ 4 a 0. 0. 0. 1. 0 d
O1 O2- 16 e 0.127(4) 0.127(4) 0.127(4) 1. 0 d
loop_
_atom_type_symbol
_atom_type_oxidation_number
N3- -3.000
Cl7+ 7.000
O2- -2.000
|
1010570.cif | #------------------------------------------------------------------------------
#$Date: 2015-01-27 21:58:39 +0200 (Tue, 27 Jan 2015) $
#$Revision: 130149 $
#$URL: svn://www.crystallography.net/cod/cif/1/01/05/1010570.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_1010570
loop_
_publ_author_name
'Herrmann, K'
'Ilge, W'
_publ_section_title
;
Roentgenographische Strukturerforschung der kubischen Modifikation der
Perchlorate.
;
_journal_coden_ASTM ZEKGAX
_journal_name_full
;
Zeitschrift fuer Kristallographie, Kristallgeometrie, Kristallphysik,
Kristallchemie (-144,1977)
;
_journal_page_first 41
_journal_page_last 66
_journal_volume 75
_journal_year 1930
_chemical_formula_structural 'Tl Cl O4'
_chemical_formula_sum 'Cl O4 Tl'
_chemical_name_systematic 'Thallium(I) chlorate(VII)'
_space_group_IT_number 216
_symmetry_cell_setting cubic
_symmetry_Int_Tables_number 216
_symmetry_space_group_name_Hall 'F -4 2 3'
_symmetry_space_group_name_H-M 'F -4 3 m'
_cell_angle_alpha 90
_cell_angle_beta 90
_cell_angle_gamma 90
_cell_formula_units_Z 4
_cell_length_a 7.61
_cell_length_b 7.61
_cell_length_c 7.61
_cell_volume 440.7
_cod_database_code 1010570
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,1/2+y,1/2+z
1/2+x,y,1/2+z
1/2+x,1/2+y,z
y,1/2+z,1/2+x
1/2+y,z,1/2+x
1/2+y,1/2+z,x
z,1/2+x,1/2+y
1/2+z,x,1/2+y
1/2+z,1/2+x,y
x,1/2+z,1/2+y
1/2+x,z,1/2+y
1/2+x,1/2+z,y
y,1/2+x,1/2+z
1/2+y,x,1/2+z
1/2+y,1/2+x,z
z,1/2+y,1/2+x
1/2+z,y,1/2+x
1/2+z,1/2+y,x
x,1/2-y,1/2-z
1/2+x,-y,1/2-z
1/2+x,1/2-y,-z
y,1/2-z,1/2-x
1/2+y,-z,1/2-x
1/2+y,1/2-z,-x
z,1/2-x,1/2-y
1/2+z,-x,1/2-y
1/2+z,1/2-x,-y
x,1/2-z,1/2-y
1/2+x,-z,1/2-y
1/2+x,1/2-z,-y
y,1/2-x,1/2-z
1/2+y,-x,1/2-z
1/2+y,1/2-x,-z
z,1/2-y,1/2-x
1/2+z,-y,1/2-x
1/2+z,1/2-y,-x
-x,1/2+y,1/2-z
1/2-x,y,1/2-z
1/2-x,1/2+y,-z
-y,1/2+z,1/2-x
1/2-y,z,1/2-x
1/2-y,1/2+z,-x
-z,1/2+x,1/2-y
1/2-z,x,1/2-y
1/2-z,1/2+x,-y
-x,1/2+z,1/2-y
1/2-x,z,1/2-y
1/2-x,1/2+z,-y
-y,1/2+x,1/2-z
1/2-y,x,1/2-z
1/2-y,1/2+x,-z
-z,1/2+y,1/2-x
1/2-z,y,1/2-x
1/2-z,1/2+y,-x
-x,1/2-y,1/2+z
1/2-x,-y,1/2+z
1/2-x,1/2-y,z
-y,1/2-z,1/2+x
1/2-y,-z,1/2+x
1/2-y,1/2-z,x
-z,1/2-x,1/2+y
1/2-z,-x,1/2+y
1/2-z,1/2-x,y
-x,1/2-z,1/2+y
1/2-x,-z,1/2+y
1/2-x,1/2-z,y
-y,1/2-x,1/2+z
1/2-y,-x,1/2+z
1/2-y,1/2-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
Tl1 Tl1+ 4 b 0.5 0. 0. 1. 0 d
Cl1 Cl7+ 4 a 0. 0. 0. 1. 0 d
O1 O2- 16 e 0.127(4) 0.127(4) 0.127(4) 1. 0 d
loop_
_atom_type_symbol
_atom_type_oxidation_number
Tl1+ 1.000
Cl7+ 7.000
O2- -2.000
|
1010571.cif | #------------------------------------------------------------------------------
#$Date: 2015-01-27 21:58:39 +0200 (Tue, 27 Jan 2015) $
#$Revision: 130149 $
#$URL: svn://www.crystallography.net/cod/cif/1/01/05/1010571.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_1010571
loop_
_publ_author_name
'Herrmann, K'
'Ilge, W'
_publ_section_title
;
Roentgenographische Strukturerforschung der kubischen Modifikation der
Perchlorate.
;
_journal_coden_ASTM ZEKGAX
_journal_name_full
;
Zeitschrift fuer Kristallographie, Kristallgeometrie, Kristallphysik,
Kristallchemie (-144,1977)
;
_journal_page_first 41
_journal_page_last 66
_journal_volume 75
_journal_year 1930
_chemical_formula_structural 'Rb Cl O4'
_chemical_formula_sum 'Cl O4 Rb'
_chemical_name_systematic 'Rubidium chlorate(VII)'
_space_group_IT_number 216
_symmetry_cell_setting cubic
_symmetry_Int_Tables_number 216
_symmetry_space_group_name_Hall 'F -4 2 3'
_symmetry_space_group_name_H-M 'F -4 3 m'
_cell_angle_alpha 90
_cell_angle_beta 90
_cell_angle_gamma 90
_cell_formula_units_Z 4
_cell_length_a 7.65
_cell_length_b 7.65
_cell_length_c 7.65
_cell_volume 447.7
_cod_database_code 1010571
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,1/2+y,1/2+z
1/2+x,y,1/2+z
1/2+x,1/2+y,z
y,1/2+z,1/2+x
1/2+y,z,1/2+x
1/2+y,1/2+z,x
z,1/2+x,1/2+y
1/2+z,x,1/2+y
1/2+z,1/2+x,y
x,1/2+z,1/2+y
1/2+x,z,1/2+y
1/2+x,1/2+z,y
y,1/2+x,1/2+z
1/2+y,x,1/2+z
1/2+y,1/2+x,z
z,1/2+y,1/2+x
1/2+z,y,1/2+x
1/2+z,1/2+y,x
x,1/2-y,1/2-z
1/2+x,-y,1/2-z
1/2+x,1/2-y,-z
y,1/2-z,1/2-x
1/2+y,-z,1/2-x
1/2+y,1/2-z,-x
z,1/2-x,1/2-y
1/2+z,-x,1/2-y
1/2+z,1/2-x,-y
x,1/2-z,1/2-y
1/2+x,-z,1/2-y
1/2+x,1/2-z,-y
y,1/2-x,1/2-z
1/2+y,-x,1/2-z
1/2+y,1/2-x,-z
z,1/2-y,1/2-x
1/2+z,-y,1/2-x
1/2+z,1/2-y,-x
-x,1/2+y,1/2-z
1/2-x,y,1/2-z
1/2-x,1/2+y,-z
-y,1/2+z,1/2-x
1/2-y,z,1/2-x
1/2-y,1/2+z,-x
-z,1/2+x,1/2-y
1/2-z,x,1/2-y
1/2-z,1/2+x,-y
-x,1/2+z,1/2-y
1/2-x,z,1/2-y
1/2-x,1/2+z,-y
-y,1/2+x,1/2-z
1/2-y,x,1/2-z
1/2-y,1/2+x,-z
-z,1/2+y,1/2-x
1/2-z,y,1/2-x
1/2-z,1/2+y,-x
-x,1/2-y,1/2+z
1/2-x,-y,1/2+z
1/2-x,1/2-y,z
-y,1/2-z,1/2+x
1/2-y,-z,1/2+x
1/2-y,1/2-z,x
-z,1/2-x,1/2+y
1/2-z,-x,1/2+y
1/2-z,1/2-x,y
-x,1/2-z,1/2+y
1/2-x,-z,1/2+y
1/2-x,1/2-z,y
-y,1/2-x,1/2+z
1/2-y,-x,1/2+z
1/2-y,1/2-x,z
-z,1/2-y,1/2+x
1/2-z,-y,1/2+x
1/2-z,1/2-y,x
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_symmetry_multiplicity
_atom_site_Wyckoff_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
_atom_site_attached_hydrogens
_atom_site_calc_flag
Rb1 Rb1+ 4 b 0.5 0. 0. 1. 0 d
Cl1 Cl7+ 4 a 0. 0. 0. 1. 0 d
O1 O2- 16 e 0.127(4) 0.127(4) 0.127(4) 1. 0 d
loop_
_atom_type_symbol
_atom_type_oxidation_number
Rb1+ 1.000
Cl7+ 7.000
O2- -2.000
|
1010572.cif | #------------------------------------------------------------------------------
#$Date: 2015-01-27 21:58:39 +0200 (Tue, 27 Jan 2015) $
#$Revision: 130149 $
#$URL: svn://www.crystallography.net/cod/cif/1/01/05/1010572.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_1010572
loop_
_publ_author_name
'Herrmann, K'
'Ilge, W'
_publ_section_title
;
Roentgenographische Strukturerforschung der kubischen Modifikation der
Perchlorate.
;
_journal_coden_ASTM ZEKGAX
_journal_name_full
;
Zeitschrift fuer Kristallographie, Kristallgeometrie, Kristallphysik,
Kristallchemie (-144,1977)
;
_journal_page_first 41
_journal_page_last 66
_journal_volume 75
_journal_year 1930
_chemical_formula_structural 'Cs Cl O4'
_chemical_formula_sum 'Cl Cs O4'
_chemical_name_systematic 'Caesium chlorate(VII)'
_space_group_IT_number 216
_symmetry_cell_setting cubic
_symmetry_Int_Tables_number 216
_symmetry_space_group_name_Hall 'F -4 2 3'
_symmetry_space_group_name_H-M 'F -4 3 m'
_cell_angle_alpha 90
_cell_angle_beta 90
_cell_angle_gamma 90
_cell_formula_units_Z 4
_cell_length_a 7.96
_cell_length_b 7.96
_cell_length_c 7.96
_cell_volume 504.4
_cod_database_code 1010572
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,1/2+y,1/2+z
1/2+x,y,1/2+z
1/2+x,1/2+y,z
y,1/2+z,1/2+x
1/2+y,z,1/2+x
1/2+y,1/2+z,x
z,1/2+x,1/2+y
1/2+z,x,1/2+y
1/2+z,1/2+x,y
x,1/2+z,1/2+y
1/2+x,z,1/2+y
1/2+x,1/2+z,y
y,1/2+x,1/2+z
1/2+y,x,1/2+z
1/2+y,1/2+x,z
z,1/2+y,1/2+x
1/2+z,y,1/2+x
1/2+z,1/2+y,x
x,1/2-y,1/2-z
1/2+x,-y,1/2-z
1/2+x,1/2-y,-z
y,1/2-z,1/2-x
1/2+y,-z,1/2-x
1/2+y,1/2-z,-x
z,1/2-x,1/2-y
1/2+z,-x,1/2-y
1/2+z,1/2-x,-y
x,1/2-z,1/2-y
1/2+x,-z,1/2-y
1/2+x,1/2-z,-y
y,1/2-x,1/2-z
1/2+y,-x,1/2-z
1/2+y,1/2-x,-z
z,1/2-y,1/2-x
1/2+z,-y,1/2-x
1/2+z,1/2-y,-x
-x,1/2+y,1/2-z
1/2-x,y,1/2-z
1/2-x,1/2+y,-z
-y,1/2+z,1/2-x
1/2-y,z,1/2-x
1/2-y,1/2+z,-x
-z,1/2+x,1/2-y
1/2-z,x,1/2-y
1/2-z,1/2+x,-y
-x,1/2+z,1/2-y
1/2-x,z,1/2-y
1/2-x,1/2+z,-y
-y,1/2+x,1/2-z
1/2-y,x,1/2-z
1/2-y,1/2+x,-z
-z,1/2+y,1/2-x
1/2-z,y,1/2-x
1/2-z,1/2+y,-x
-x,1/2-y,1/2+z
1/2-x,-y,1/2+z
1/2-x,1/2-y,z
-y,1/2-z,1/2+x
1/2-y,-z,1/2+x
1/2-y,1/2-z,x
-z,1/2-x,1/2+y
1/2-z,-x,1/2+y
1/2-z,1/2-x,y
-x,1/2-z,1/2+y
1/2-x,-z,1/2+y
1/2-x,1/2-z,y
-y,1/2-x,1/2+z
1/2-y,-x,1/2+z
1/2-y,1/2-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
Cs1 Cs1+ 4 b 0.5 0. 0. 1. 0 d
Cl1 Cl7+ 4 a 0. 0. 0. 1. 0 d
O1 O2- 16 e 0.127(4) 0.127(4) 0.127(4) 1. 0 d
loop_
_atom_type_symbol
_atom_type_oxidation_number
Cs1+ 1.000
Cl7+ 7.000
O2- -2.000
|
1010573.cif | #------------------------------------------------------------------------------
#$Date: 2015-01-27 21:58:39 +0200 (Tue, 27 Jan 2015) $
#$Revision: 130149 $
#$URL: svn://www.crystallography.net/cod/cif/1/01/05/1010573.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_1010573
loop_
_publ_author_name
'Herrmann, K'
'Ilge, W'
_publ_section_title
;
Roentgenographische Strukturerforschung der kubischen Modifikation der
Perchlorate.
;
_journal_coden_ASTM ZEKGAX
_journal_name_full
;
Zeitschrift fuer Kristallographie, Kristallgeometrie, Kristallphysik,
Kristallchemie (-144,1977)
;
_journal_page_first 41
_journal_page_last 66
_journal_volume 75
_journal_year 1930
_chemical_formula_structural 'Na Cl O4'
_chemical_formula_sum 'Cl Na O4'
_chemical_name_systematic 'Sodium chlorate(VII)'
_space_group_IT_number 216
_symmetry_cell_setting cubic
_symmetry_Int_Tables_number 216
_symmetry_space_group_name_Hall 'F -4 2 3'
_symmetry_space_group_name_H-M 'F -4 3 m'
_cell_angle_alpha 90
_cell_angle_beta 90
_cell_angle_gamma 90
_cell_formula_units_Z 4
_cell_length_a 7.25
_cell_length_b 7.25
_cell_length_c 7.25
_cell_volume 381.1
_cod_database_code 1010573
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,1/2+y,1/2+z
1/2+x,y,1/2+z
1/2+x,1/2+y,z
y,1/2+z,1/2+x
1/2+y,z,1/2+x
1/2+y,1/2+z,x
z,1/2+x,1/2+y
1/2+z,x,1/2+y
1/2+z,1/2+x,y
x,1/2+z,1/2+y
1/2+x,z,1/2+y
1/2+x,1/2+z,y
y,1/2+x,1/2+z
1/2+y,x,1/2+z
1/2+y,1/2+x,z
z,1/2+y,1/2+x
1/2+z,y,1/2+x
1/2+z,1/2+y,x
x,1/2-y,1/2-z
1/2+x,-y,1/2-z
1/2+x,1/2-y,-z
y,1/2-z,1/2-x
1/2+y,-z,1/2-x
1/2+y,1/2-z,-x
z,1/2-x,1/2-y
1/2+z,-x,1/2-y
1/2+z,1/2-x,-y
x,1/2-z,1/2-y
1/2+x,-z,1/2-y
1/2+x,1/2-z,-y
y,1/2-x,1/2-z
1/2+y,-x,1/2-z
1/2+y,1/2-x,-z
z,1/2-y,1/2-x
1/2+z,-y,1/2-x
1/2+z,1/2-y,-x
-x,1/2+y,1/2-z
1/2-x,y,1/2-z
1/2-x,1/2+y,-z
-y,1/2+z,1/2-x
1/2-y,z,1/2-x
1/2-y,1/2+z,-x
-z,1/2+x,1/2-y
1/2-z,x,1/2-y
1/2-z,1/2+x,-y
-x,1/2+z,1/2-y
1/2-x,z,1/2-y
1/2-x,1/2+z,-y
-y,1/2+x,1/2-z
1/2-y,x,1/2-z
1/2-y,1/2+x,-z
-z,1/2+y,1/2-x
1/2-z,y,1/2-x
1/2-z,1/2+y,-x
-x,1/2-y,1/2+z
1/2-x,-y,1/2+z
1/2-x,1/2-y,z
-y,1/2-z,1/2+x
1/2-y,-z,1/2+x
1/2-y,1/2-z,x
-z,1/2-x,1/2+y
1/2-z,-x,1/2+y
1/2-z,1/2-x,y
-x,1/2-z,1/2+y
1/2-x,-z,1/2+y
1/2-x,1/2-z,y
-y,1/2-x,1/2+z
1/2-y,-x,1/2+z
1/2-y,1/2-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 b 0.5 0. 0. 1. 0 d
Cl1 Cl7+ 4 a 0. 0. 0. 1. 0 d
O1 O2- 16 e 0.127(4) 0.127(4) 0.127(4) 1. 0 d
loop_
_atom_type_symbol
_atom_type_oxidation_number
Na1+ 1.000
Cl7+ 7.000
O2- -2.000
|
1010574.cif | #------------------------------------------------------------------------------
#$Date: 2015-01-27 21:58:39 +0200 (Tue, 27 Jan 2015) $
#$Revision: 130149 $
#$URL: svn://www.crystallography.net/cod/cif/1/01/05/1010574.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_1010574
loop_
_publ_author_name
'Herrmann, K'
'Ilge, W'
_publ_section_title
;
Roentgenographische Strukturerforschung der kubischen Modifikation der
Perchlorate.
;
_journal_coden_ASTM ZEKGAX
_journal_name_full
;
Zeitschrift fuer Kristallographie, Kristallgeometrie, Kristallphysik,
Kristallchemie (-144,1977)
;
_journal_page_first 41
_journal_page_last 66
_journal_volume 75
_journal_year 1930
_chemical_formula_structural 'Ag Cl O4'
_chemical_formula_sum 'Ag Cl O4'
_chemical_name_systematic 'Silver chlorate(VII)'
_space_group_IT_number 216
_symmetry_cell_setting cubic
_symmetry_Int_Tables_number 216
_symmetry_space_group_name_Hall 'F -4 2 3'
_symmetry_space_group_name_H-M 'F -4 3 m'
_cell_angle_alpha 90
_cell_angle_beta 90
_cell_angle_gamma 90
_cell_formula_units_Z 4
_cell_length_a 6.92
_cell_length_b 6.92
_cell_length_c 6.92
_cell_volume 331.4
_cod_database_code 1010574
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,1/2+y,1/2+z
1/2+x,y,1/2+z
1/2+x,1/2+y,z
y,1/2+z,1/2+x
1/2+y,z,1/2+x
1/2+y,1/2+z,x
z,1/2+x,1/2+y
1/2+z,x,1/2+y
1/2+z,1/2+x,y
x,1/2+z,1/2+y
1/2+x,z,1/2+y
1/2+x,1/2+z,y
y,1/2+x,1/2+z
1/2+y,x,1/2+z
1/2+y,1/2+x,z
z,1/2+y,1/2+x
1/2+z,y,1/2+x
1/2+z,1/2+y,x
x,1/2-y,1/2-z
1/2+x,-y,1/2-z
1/2+x,1/2-y,-z
y,1/2-z,1/2-x
1/2+y,-z,1/2-x
1/2+y,1/2-z,-x
z,1/2-x,1/2-y
1/2+z,-x,1/2-y
1/2+z,1/2-x,-y
x,1/2-z,1/2-y
1/2+x,-z,1/2-y
1/2+x,1/2-z,-y
y,1/2-x,1/2-z
1/2+y,-x,1/2-z
1/2+y,1/2-x,-z
z,1/2-y,1/2-x
1/2+z,-y,1/2-x
1/2+z,1/2-y,-x
-x,1/2+y,1/2-z
1/2-x,y,1/2-z
1/2-x,1/2+y,-z
-y,1/2+z,1/2-x
1/2-y,z,1/2-x
1/2-y,1/2+z,-x
-z,1/2+x,1/2-y
1/2-z,x,1/2-y
1/2-z,1/2+x,-y
-x,1/2+z,1/2-y
1/2-x,z,1/2-y
1/2-x,1/2+z,-y
-y,1/2+x,1/2-z
1/2-y,x,1/2-z
1/2-y,1/2+x,-z
-z,1/2+y,1/2-x
1/2-z,y,1/2-x
1/2-z,1/2+y,-x
-x,1/2-y,1/2+z
1/2-x,-y,1/2+z
1/2-x,1/2-y,z
-y,1/2-z,1/2+x
1/2-y,-z,1/2+x
1/2-y,1/2-z,x
-z,1/2-x,1/2+y
1/2-z,-x,1/2+y
1/2-z,1/2-x,y
-x,1/2-z,1/2+y
1/2-x,-z,1/2+y
1/2-x,1/2-z,y
-y,1/2-x,1/2+z
1/2-y,-x,1/2+z
1/2-y,1/2-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
Ag1 Ag1+ 4 b 0.5 0. 0. 1. 0 d
Cl1 Cl7+ 4 a 0. 0. 0. 1. 0 d
O1 O2- 16 e 0.127(4) 0.127(4) 0.127(4) 1. 0 d
loop_
_atom_type_symbol
_atom_type_oxidation_number
Ag1+ 1.000
Cl7+ 7.000
O2- -2.000
|
1010575.cif | #------------------------------------------------------------------------------
#$Date: 2015-01-27 21:58:39 +0200 (Tue, 27 Jan 2015) $
#$Revision: 130149 $
#$URL: svn://www.crystallography.net/cod/cif/1/01/05/1010575.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_1010575
loop_
_publ_author_name
'Wooster, N'
_publ_section_title
;
The Structure of Chromium Trichloride Cr Cl~3~
;
_journal_coden_ASTM ZEKGAX
_journal_name_full
;
Zeitschrift fuer Kristallographie, Kristallgeometrie, Kristallphysik,
Kristallchemie (-144,1977)
;
_journal_page_first 363
_journal_page_last 374
_journal_volume 74
_journal_year 1930
_chemical_formula_structural 'Cr Cl3'
_chemical_formula_sum 'Cl3 Cr'
_chemical_name_systematic 'Chromium chloride'
_space_group_IT_number 153
_symmetry_cell_setting trigonal
_symmetry_Int_Tables_number 153
_symmetry_space_group_name_Hall 'P 32 2 (0 0 2)'
_symmetry_space_group_name_H-M 'P 32 1 2'
_cell_angle_alpha 90
_cell_angle_beta 90
_cell_angle_gamma 120
_cell_formula_units_Z 6
_cell_length_a 6.017(1)
_cell_length_b 6.017(1)
_cell_length_c 17.3(1)
_cell_volume 542.4
_exptl_crystal_density_meas 2.87
_cod_database_code 1010575
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
-y,x-y,2/3+z
y-x,-x,1/3+z
-y,-x,1/3-z
y-x,y,2/3-z
x,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
Cr1 Cr3+ 3 b 0.2222 0.1111 0. 1. 0 d
Cr2 Cr3+ 3 b 0.8889 0.4444 0. 1. 0 d
Cl1 Cl1- 6 c 0.8889 0.1111 0.0731 1. 0 d
Cl2 Cl1- 6 c 0.5556 0.4444 0.0731 1. 0 d
Cl3 Cl1- 6 c 0.2222 0.7778 0.0731 1. 0 d
loop_
_atom_type_symbol
_atom_type_oxidation_number
Cr3+ 3.000
Cl1- -1.000
|