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1009052.cif | #------------------------------------------------------------------------------
#$Date: 2015-01-27 21:58:39 +0200 (Tue, 27 Jan 2015) $
#$Revision: 130149 $
#$URL: svn://www.crystallography.net/cod/cif/1/00/90/1009052.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_1009052
loop_
_publ_author_name
'Bertaut, F'
'Blum, P'
_publ_section_title
;
Etude de hexaborures et de la substition alcaline
;
_journal_coden_ASTM COREAF
_journal_name_full
;
Comptes Rendus Hebdomadaires des Seances de l'Academie des Sciences
(1884 - 1965)
;
_journal_page_first 2621
_journal_page_last 2623
_journal_volume 234
_journal_year 1952
_chemical_formula_structural 'Ba B6'
_chemical_formula_sum 'B6 Ba'
_chemical_name_systematic 'Barium boride (1/6)'
_space_group_IT_number 221
_symmetry_cell_setting cubic
_symmetry_Int_Tables_number 221
_symmetry_space_group_name_Hall '-P 4 2 3'
_symmetry_space_group_name_H-M 'P m -3 m'
_cell_angle_alpha 90
_cell_angle_beta 90
_cell_angle_gamma 90
_cell_formula_units_Z 1
_cell_length_a 4.268
_cell_length_b 4.268
_cell_length_c 4.268
_cell_volume 77.7
_cod_database_code 1009052
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
Ba1 Ba0 1 a 0. 0. 0. 1. 0 d
B1 B0 6 f 0.207 0.5 0.5 1. 0 d
loop_
_atom_type_symbol
_atom_type_oxidation_number
Ba0 0.000
B0 0.000
|
1009053.cif | #------------------------------------------------------------------------------
#$Date: 2015-01-27 21:58:39 +0200 (Tue, 27 Jan 2015) $
#$Revision: 130149 $
#$URL: svn://www.crystallography.net/cod/cif/1/00/90/1009053.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_1009053
loop_
_publ_author_name
'Bertaut, F'
'Blum, P'
_publ_section_title
;
Etude de hexaborures et de la substition alcaline
;
_journal_coden_ASTM COREAF
_journal_name_full
;
Comptes Rendus Hebdomadaires des Seances de l'Academie des Sciences
(1884 - 1965)
;
_journal_page_first 2621
_journal_page_last 2623
_journal_volume 234
_journal_year 1952
_chemical_formula_structural 'Gd B6'
_chemical_formula_sum 'B6 Gd'
_chemical_name_systematic 'Gadolinium boride (1/6)'
_space_group_IT_number 221
_symmetry_cell_setting cubic
_symmetry_Int_Tables_number 221
_symmetry_space_group_name_Hall '-P 4 2 3'
_symmetry_space_group_name_H-M 'P m -3 m'
_cell_angle_alpha 90
_cell_angle_beta 90
_cell_angle_gamma 90
_cell_formula_units_Z 1
_cell_length_a 4.112
_cell_length_b 4.112
_cell_length_c 4.112
_cell_volume 69.5
_cod_database_code 1009053
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
Gd1 Gd0 1 a 0. 0. 0. 1. 0 d
B1 B0 6 f 0.207 0.5 0.5 1. 0 d
loop_
_atom_type_symbol
_atom_type_oxidation_number
Gd0 0.000
B0 0.000
|
1009054.cif | #------------------------------------------------------------------------------
#$Date: 2015-01-27 21:58:39 +0200 (Tue, 27 Jan 2015) $
#$Revision: 130149 $
#$URL: svn://www.crystallography.net/cod/cif/1/00/90/1009054.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_1009054
loop_
_publ_author_name
'Bertaut, F'
'Blum, P'
_publ_section_title
;
Etude de hexaborures et de la substition alcaline
;
_journal_coden_ASTM COREAF
_journal_name_full
;
Comptes Rendus Hebdomadaires des Seances de l'Academie des Sciences
(1884 - 1965)
;
_journal_page_first 2621
_journal_page_last 2623
_journal_volume 234
_journal_year 1952
_chemical_formula_structural 'Y B6'
_chemical_formula_sum 'B6 Y'
_chemical_name_systematic 'Yttrium boride (1/6)'
_space_group_IT_number 221
_symmetry_cell_setting cubic
_symmetry_Int_Tables_number 221
_symmetry_space_group_name_Hall '-P 4 2 3'
_symmetry_space_group_name_H-M 'P m -3 m'
_cell_angle_alpha 90
_cell_angle_beta 90
_cell_angle_gamma 90
_cell_formula_units_Z 1
_cell_length_a 4.113
_cell_length_b 4.113
_cell_length_c 4.113
_cell_volume 69.6
_cod_database_code 1009054
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
Y1 Y0 1 a 0. 0. 0. 1. 0 d
B1 B0 6 f 0.207 0.5 0.5 1. 0 d
loop_
_atom_type_symbol
_atom_type_oxidation_number
Y0 0.000
B0 0.000
|
1009055.cif | #------------------------------------------------------------------------------
#$Date: 2015-01-27 21:58:39 +0200 (Tue, 27 Jan 2015) $
#$Revision: 130149 $
#$URL: svn://www.crystallography.net/cod/cif/1/00/90/1009055.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_1009055
loop_
_publ_author_name
'Bertaut, F'
'Blum, P'
_publ_section_title 'Etude des borures de chrome.'
_journal_coden_ASTM COREAF
_journal_name_full
;
Comptes Rendus Hebdomadaires des Seances de l'Academie des Sciences
(1884 - 1965)
;
_journal_page_first 1055
_journal_page_last 1056
_journal_volume 236
_journal_year 1953
_chemical_formula_structural 'Cr2 B'
_chemical_formula_sum 'B Cr2'
_chemical_name_systematic 'Chromium bromide (2/1)'
_space_group_IT_number 140
_symmetry_cell_setting tetragonal
_symmetry_Int_Tables_number 140
_symmetry_space_group_name_Hall '-I 4 2c'
_symmetry_space_group_name_H-M 'I 4/m c m'
_cell_angle_alpha 90
_cell_angle_beta 90
_cell_angle_gamma 90
_cell_formula_units_Z 4
_cell_length_a 5.185
_cell_length_b 5.185
_cell_length_c 4.316
_cell_volume 116.0
_cod_database_code 1009055
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
-x,-y,z
x,-y,1/2+z
-x,y,1/2+z
-y,x,z
y,-x,z
y,x,1/2+z
-y,-x,1/2+z
-x,-y,-z
x,y,-z
-x,y,1/2-z
x,-y,1/2-z
y,-x,-z
-y,x,-z
-y,-x,1/2-z
y,x,1/2-z
1/2+x,1/2+y,1/2+z
1/2-x,1/2-y,1/2+z
1/2+x,1/2-y,z
1/2-x,1/2+y,z
1/2-y,1/2+x,1/2+z
1/2+y,1/2-x,1/2+z
1/2+y,1/2+x,z
1/2-y,1/2-x,z
1/2-x,1/2-y,1/2-z
1/2+x,1/2+y,1/2-z
1/2-x,1/2+y,-z
1/2+x,1/2-y,-z
1/2+y,1/2-x,1/2-z
1/2-y,1/2+x,1/2-z
1/2-y,1/2-x,-z
1/2+y,1/2+x,-z
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_symmetry_multiplicity
_atom_site_Wyckoff_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
_atom_site_attached_hydrogens
_atom_site_calc_flag
Cr1 Cr0 8 h 0.167 0.667 0. 1. 0 d
B1 B0 4 a 0. 0. 0.25 1. 0 d
loop_
_atom_type_symbol
_atom_type_oxidation_number
Cr0 0.000
B0 0.000
|
1009056.cif | #------------------------------------------------------------------------------
#$Date: 2015-01-27 21:58:39 +0200 (Tue, 27 Jan 2015) $
#$Revision: 130149 $
#$URL: svn://www.crystallography.net/cod/cif/1/00/90/1009056.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_1009056
loop_
_publ_author_name
'Bezinge, A'
'Yvon, K'
'Muller, J'
'Lengauer, W'
'Ettmayer, P'
_publ_section_title
;
High-pressure high temperature experiments on delta-Mo N
;
_journal_coden_ASTM SSCOA4
_journal_name_full 'Solid State Communications'
_journal_page_first 141
_journal_page_last 145
_journal_paper_doi 10.1016/0038-1098(87)91183-5
_journal_volume 63
_journal_year 1987
_chemical_formula_structural 'Mo N'
_chemical_formula_sum 'Mo N'
_chemical_name_systematic 'Molybdenum nitride (1/1) - $-delta'
_space_group_IT_number 186
_symmetry_cell_setting hexagonal
_symmetry_Int_Tables_number 186
_symmetry_space_group_name_Hall 'P 6c -2c'
_symmetry_space_group_name_H-M 'P 63 m c'
_cell_angle_alpha 90
_cell_angle_beta 90
_cell_angle_gamma 120
_cell_formula_units_Z 8
_cell_length_a 5.745(1)
_cell_length_b 5.745
_cell_length_c 5.622(1)
_cell_volume 160.7
_exptl_crystal_density_meas 8.6
_refine_ls_R_factor_all 0.06
_cod_database_code 1009056
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
-y,x-y,z
y-x,-x,z
-y,-x,z
y-x,y,z
x,x-y,z
-x,-y,1/2+z
y,y-x,1/2+z
x-y,x,1/2+z
y,x,1/2+z
x-y,-y,1/2+z
-x,y-x,1/2+z
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_symmetry_multiplicity
_atom_site_Wyckoff_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
_atom_site_attached_hydrogens
_atom_site_calc_flag
Mo1 Mo3+ 2 a 0. 0. 0.25 1. 0 d
Mo2 Mo3+ 6 c 0.49 0.51 0.25 1. 0 d
N1 N3- 2 b 0.3333 0.6667 0.5 1. 0 d
N2 N3- 6 c 0.167 0.833 0. 1. 0 d
loop_
_atom_type_symbol
_atom_type_oxidation_number
Mo3+ 3.000
N3- -3.000
|
1009057.cif | #------------------------------------------------------------------------------
#$Date: 2015-01-27 21:58:39 +0200 (Tue, 27 Jan 2015) $
#$Revision: 130149 $
#$URL: svn://www.crystallography.net/cod/cif/1/00/90/1009057.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_1009057
loop_
_publ_author_name
'Joubert-Bettan, C A'
'Lachenal, R'
'Bertaut, E F'
'Parthe, E'
_publ_section_title
;
The crystal structures of Na2 Zn Si O4, Na2 Zn Ge O4 and Na2 Mg Ge O4
;
_journal_coden_ASTM JSSCBI
_journal_name_full 'Journal of Solid State Chemistry'
_journal_page_first 1
_journal_page_last 5
_journal_paper_doi 10.1016/0022-4596(69)90001-2
_journal_volume 1
_journal_year 1969
_chemical_formula_structural 'Na2 Zn (Ge O4)'
_chemical_formula_sum 'Ge Na2 O4 Zn'
_chemical_name_systematic 'Disodium zinc germanate'
_space_group_IT_number 7
_symmetry_cell_setting monoclinic
_symmetry_Int_Tables_number 7
_symmetry_space_group_name_Hall 'P -2yac'
_symmetry_space_group_name_H-M 'P 1 n 1'
_cell_angle_alpha 90
_cell_angle_beta 90.1
_cell_angle_gamma 90
_cell_formula_units_Z 2
_cell_length_a 7.17
_cell_length_b 5.56
_cell_length_c 5.32
_cell_volume 212.1
_refine_ls_R_factor_all 0.15
_cod_database_code 1009057
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
1/2+x,-y,1/2+z
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_symmetry_multiplicity
_atom_site_Wyckoff_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
_atom_site_attached_hydrogens
_atom_site_calc_flag
Na1 Na1+ 2 a 0.746 0.695 0.997 1. 0 d
Na2 Na1+ 2 a 0.505 0.177 0.997 1. 0 d
Zn1 Zn2+ 2 a 0.003 0.192 0.999 1. 0 d
Ge1 Ge4+ 2 a 0.245 0.688 0. 1. 0 d
O1 O2- 2 a 0.724 0.601 0.435 1. 0 d
O2 O2- 2 a 0.556 0.154 0.437 1. 0 d
O3 O2- 2 a 0.935 0.221 0.359 1. 0 d
O4 O2- 2 a 0.286 0.689 0.302 1. 0 d
loop_
_atom_type_symbol
_atom_type_oxidation_number
Na1+ 1.000
Zn2+ 2.000
Ge4+ 4.000
O2- -2.000
|
1009058.cif | #------------------------------------------------------------------------------
#$Date: 2016-04-12 20:30:58 +0300 (Tue, 12 Apr 2016) $
#$Revision: 182023 $
#$URL: svn://www.crystallography.net/cod/cif/1/00/90/1009058.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/. The original data for this entry
# were provided by IUCr Journals, http://journals.iucr.org/.
#
# The file may be used within the scientific community so long as
# proper attribution is given to the journal article from which the
# data were obtained.
#
data_1009058
loop_
_publ_author_name
'Bertaut, E. F.'
'Blum, P.'
_publ_section_title
;
Existence et structure d'une nouvelle phase dans le systeme Mo-B
;
_journal_coden_ASTM ACCRA9
_journal_issue 1
_journal_name_full 'Acta Crystallographica'
_journal_page_first 72
_journal_page_last 72
_journal_paper_doi 10.1107/s0365110x51000180
_journal_volume 4
_journal_year 1951
_chemical_formula_structural 'Mo B2'
_chemical_formula_sum 'B2 Mo'
_chemical_name_systematic 'Molybdenum boride'
_space_group_IT_number 191
_symmetry_cell_setting hexagonal
_symmetry_Int_Tables_number 191
_symmetry_space_group_name_Hall '-P 6 2'
_symmetry_space_group_name_H-M 'P 6/m m m'
_cell_angle_alpha 90
_cell_angle_beta 90
_cell_angle_gamma 120
_cell_formula_units_Z 1
_cell_length_a 3.05
_cell_length_b 3.05
_cell_length_c 3.113
_cell_volume 25.1
_cod_database_code 1009058
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
-y,x-y,z
y-x,-x,z
y,x,z
x-y,-y,z
-x,y-x,z
-x,-y,z
y,y-x,z
x-y,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
y-x,y,-z
x,x-y,-z
x,y,-z
-y,x-y,-z
y-x,-x,-z
y,x,-z
x-y,-y,-z
-x,y-x,-z
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_symmetry_multiplicity
_atom_site_Wyckoff_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
_atom_site_attached_hydrogens
_atom_site_calc_flag
Mo1 Mo6+ 1 a 0. 0. 0. 1. 0 d
B1 B3- 2 d 0.3333 0.6667 0.5 1. 0 d
loop_
_atom_type_symbol
_atom_type_oxidation_number
Mo6+ 6.000
B3- -3.000
|
1009059.cif | #------------------------------------------------------------------------------
#$Date: 2015-01-27 21:58:39 +0200 (Tue, 27 Jan 2015) $
#$Revision: 130149 $
#$URL: svn://www.crystallography.net/cod/cif/1/00/90/1009059.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_1009059
loop_
_publ_author_name
'Eisenmann, B'
'Klein, J'
_publ_section_title
;
Na5 Sn Sb3 and K8 Sn Sb4, zwei neue Zintlphasen mit tetraedrischen
SnSb4-Baueinheiten
;
_journal_coden_ASTM ZNBSEN
_journal_name_full
;
Zeitschrift fuer Naturforschung, Teil B. Anorganische Chemie,
Organische Chemie (42,1987-)
;
_journal_page_first 1156
_journal_page_last 1160
_journal_volume 43
_journal_year 1988
_chemical_formula_structural 'Na5 Sn Sb3'
_chemical_formula_sum 'Na5 Sb3 Sn'
_chemical_name_systematic 'Sodium tin antimonide (5/1/3)'
_space_group_IT_number 14
_symmetry_cell_setting monoclinic
_symmetry_Int_Tables_number 14
_symmetry_space_group_name_Hall '-P 2ybc'
_symmetry_space_group_name_H-M 'P 1 21/c 1'
_cell_angle_alpha 90
_cell_angle_beta 98.3(1)
_cell_angle_gamma 90
_cell_formula_units_Z 8
_cell_length_a 18.59399(600)
_cell_length_b 9.181(4)
_cell_length_c 12.493(5)
_cell_volume 2110.4
_refine_ls_R_factor_all 0.047
_cod_database_code 1009059
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
-x,1/2+y,1/2-z
-x,-y,-z
x,1/2-y,1/2+z
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_symmetry_multiplicity
_atom_site_Wyckoff_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
_atom_site_attached_hydrogens
_atom_site_calc_flag
Na1 Na1+ 4 e 0.0058(3) 0.0719(6) 0.8634(4) 1. 0 d
Na2 Na1+ 4 e 0.3480(3) 0.0698(6) 0.5112(4) 1. 0 d
Na3 Na1+ 4 e 0.2997(3) 0.8234(6) 0.0570(4) 1. 0 d
Na4 Na1+ 4 e 0.1817(3) 0.0715(6) 0.1732(4) 1. 0 d
Na5 Na1+ 4 e 0.5158(3) 0.0634(6) 0.8730(4) 1. 0 d
Na6 Na1+ 4 e 0.1279(3) 0.8167(7) 0.7237(5) 1. 0 d
Na7 Na1+ 4 e 0.1953(3) 0.1538(7) 0.9021(5) 1. 0 d
Na8 Na1+ 4 e 0.0276(3) 0.1602(7) 0.5822(5) 1. 0 d
Na9 Na1+ 4 e 0.5337(3) 0.1818(7) 0.5941(5) 1. 0 d
Na10 Na1+ 4 e 0.3724(3) 0.1872(7) 0.2433(5) 1. 0 d
Sn1 Sn4+ 4 e 0.3301 0.9298(1) 0.7794(1) 1. 0 d
Sn2 Sn4+ 4 e 0.1724 0.5834(1) 0.9461(1) 1. 0 d
Sb1 Sb3- 4 e 0.2923 0.6299(1) 0.8195(1) 1. 0 d
Sb2 Sb3- 4 e 0.3658 0.1065(1) 0.9642(1) 1. 0 d
Sb3 Sb3- 4 e 0.1183 0.8605(1) 0.9858(1) 1. 0 d
Sb4 Sb3- 4 e 0.2156 0.0800(1) 0.6429(1) 1. 0 d
Sb5 Sb3- 4 e 0.0675 0.3952(1) 0.8376(1) 1. 0 d
Sb6 Sb3- 4 e 0.4522 0.8828(1) 0.6711(1) 1. 0 d
loop_
_atom_type_symbol
_atom_type_oxidation_number
Na1+ 1.000
Sn4+ 4.000
Sb3- -3.000
|
1009060.cif | #------------------------------------------------------------------------------
#$Date: 2016-02-18 17:37:37 +0200 (Thu, 18 Feb 2016) $
#$Revision: 176729 $
#$URL: svn://www.crystallography.net/cod/cif/1/00/90/1009060.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_1009060
loop_
_publ_author_name
'Eisenmann, B'
'Klein, J'
_publ_section_title
;
Eine Zintl-Phase mit isolierten Sn Sb4 (8-)-Anionen: Na8 Sn Sb4
;
_journal_coden_ASTM ZNBSEN
_journal_name_full
;
Zeitschrift fuer Naturforschung, Teil B. Anorganische Chemie,
Organische Chemie (42,1987-)
;
_journal_page_first 1156
_journal_page_last 1160
_journal_volume 43
_journal_year 1988
_chemical_formula_structural 'Na8 (Sn Sb4)'
_chemical_formula_sum 'Na8 Sb4 Sn'
_chemical_name_systematic 'Octasodium tetraantimonostannate'
_space_group_IT_number 227
_symmetry_cell_setting cubic
_symmetry_space_group_name_Hall '-F 4vw 2vw 3'
_symmetry_space_group_name_H-M 'F d -3 m :2'
_cell_angle_alpha 90
_cell_angle_beta 90
_cell_angle_gamma 90
_cell_formula_units_Z 8
_cell_length_a 14.816
_cell_length_b 14.816
_cell_length_c 14.816
_cell_volume 3252.3
_refine_ls_R_factor_all 0.044
_cod_original_sg_symbol_H-M 'F d -3 m Z'
_cod_database_code 1009060
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
x,1/4-y,1/4-z
1/4-x,y,1/4-z
1/4-x,1/4-y,z
y,z,x
1/4-y,1/4-z,x
y,1/4-z,1/4-x
1/4-y,z,1/4-x
z,x,y
1/4-z,x,1/4-y
1/4-z,1/4-x,y
z,1/4-x,1/4-y
x,z,y
x,1/4-z,1/4-y
1/4-x,1/4-z,y
1/4-x,z,1/4-y
y,x,z
1/4-y,x,1/4-z
y,1/4-x,1/4-z
1/4-y,1/4-x,z
z,y,x
1/4-z,1/4-y,x
1/4-z,y,1/4-x
z,1/4-y,1/4-x
-x,-y,-z
-x,3/4+y,3/4+z
3/4+x,-y,3/4+z
3/4+x,3/4+y,-z
-y,-z,-x
3/4+y,3/4+z,-x
-y,3/4+z,3/4+x
3/4+y,-z,3/4+x
-z,-x,-y
3/4+z,-x,3/4+y
3/4+z,3/4+x,-y
-z,3/4+x,3/4+y
-x,-z,-y
-x,3/4+z,3/4+y
3/4+x,3/4+z,-y
3/4+x,-z,3/4+y
-y,-x,-z
3/4+y,-x,3/4+z
-y,3/4+x,3/4+z
3/4+y,3/4+x,-z
-z,-y,-x
3/4+z,3/4+y,-x
3/4+z,-y,3/4+x
-z,3/4+y,3/4+x
x,1/2+y,1/2+z
1/2+x,y,1/2+z
1/2+x,1/2+y,z
x,3/4-y,3/4-z
1/2+x,1/4-y,3/4-z
1/2+x,3/4-y,1/4-z
1/4-x,1/2+y,3/4-z
3/4-x,y,3/4-z
3/4-x,1/2+y,1/4-z
1/4-x,3/4-y,1/2+z
3/4-x,1/4-y,1/2+z
3/4-x,3/4-y,z
y,1/2+z,1/2+x
1/2+y,z,1/2+x
1/2+y,1/2+z,x
1/4-y,3/4-z,1/2+x
3/4-y,1/4-z,1/2+x
3/4-y,3/4-z,x
y,3/4-z,3/4-x
1/2+y,1/4-z,3/4-x
1/2+y,3/4-z,1/4-x
1/4-y,1/2+z,3/4-x
3/4-y,z,3/4-x
3/4-y,1/2+z,1/4-x
z,1/2+x,1/2+y
1/2+z,x,1/2+y
1/2+z,1/2+x,y
1/4-z,1/2+x,3/4-y
3/4-z,x,3/4-y
3/4-z,1/2+x,1/4-y
1/4-z,3/4-x,1/2+y
3/4-z,1/4-x,1/2+y
3/4-z,3/4-x,y
z,3/4-x,3/4-y
1/2+z,1/4-x,3/4-y
1/2+z,3/4-x,1/4-y
x,1/2+z,1/2+y
1/2+x,z,1/2+y
1/2+x,1/2+z,y
x,3/4-z,3/4-y
1/2+x,1/4-z,3/4-y
1/2+x,3/4-z,1/4-y
1/4-x,3/4-z,1/2+y
3/4-x,1/4-z,1/2+y
3/4-x,3/4-z,y
1/4-x,1/2+z,3/4-y
3/4-x,z,3/4-y
3/4-x,1/2+z,1/4-y
y,1/2+x,1/2+z
1/2+y,x,1/2+z
1/2+y,1/2+x,z
1/4-y,1/2+x,3/4-z
3/4-y,x,3/4-z
3/4-y,1/2+x,1/4-z
y,3/4-x,3/4-z
1/2+y,1/4-x,3/4-z
1/2+y,3/4-x,1/4-z
1/4-y,3/4-x,1/2+z
3/4-y,1/4-x,1/2+z
3/4-y,3/4-x,z
z,1/2+y,1/2+x
1/2+z,y,1/2+x
1/2+z,1/2+y,x
1/4-z,3/4-y,1/2+x
3/4-z,1/4-y,1/2+x
3/4-z,3/4-y,x
1/4-z,1/2+y,3/4-x
3/4-z,y,3/4-x
3/4-z,1/2+y,1/4-x
z,3/4-y,3/4-x
1/2+z,1/4-y,3/4-x
1/2+z,3/4-y,1/4-x
-x,1/2-y,1/2-z
1/2-x,-y,1/2-z
1/2-x,1/2-y,-z
-x,1/4+y,1/4+z
1/2-x,3/4+y,1/4+z
1/2-x,1/4+y,3/4+z
3/4+x,1/2-y,1/4+z
1/4+x,-y,1/4+z
1/4+x,1/2-y,3/4+z
3/4+x,1/4+y,1/2-z
1/4+x,3/4+y,1/2-z
1/4+x,1/4+y,-z
-y,1/2-z,1/2-x
1/2-y,-z,1/2-x
1/2-y,1/2-z,-x
3/4+y,1/4+z,1/2-x
1/4+y,3/4+z,1/2-x
1/4+y,1/4+z,-x
-y,1/4+z,1/4+x
1/2-y,3/4+z,1/4+x
1/2-y,1/4+z,3/4+x
3/4+y,1/2-z,1/4+x
1/4+y,-z,1/4+x
1/4+y,1/2-z,3/4+x
-z,1/2-x,1/2-y
1/2-z,-x,1/2-y
1/2-z,1/2-x,-y
3/4+z,1/2-x,1/4+y
1/4+z,-x,1/4+y
1/4+z,1/2-x,3/4+y
3/4+z,1/4+x,1/2-y
1/4+z,3/4+x,1/2-y
1/4+z,1/4+x,-y
-z,1/4+x,1/4+y
1/2-z,3/4+x,1/4+y
1/2-z,1/4+x,3/4+y
-x,1/2-z,1/2-y
1/2-x,-z,1/2-y
1/2-x,1/2-z,-y
-x,1/4+z,1/4+y
1/2-x,3/4+z,1/4+y
1/2-x,1/4+z,3/4+y
3/4+x,1/4+z,1/2-y
1/4+x,3/4+z,1/2-y
1/4+x,1/4+z,-y
3/4+x,1/2-z,1/4+y
1/4+x,-z,1/4+y
1/4+x,1/2-z,3/4+y
-y,1/2-x,1/2-z
1/2-y,-x,1/2-z
1/2-y,1/2-x,-z
3/4+y,1/2-x,1/4+z
1/4+y,-x,1/4+z
1/4+y,1/2-x,3/4+z
-y,1/4+x,1/4+z
1/2-y,3/4+x,1/4+z
1/2-y,1/4+x,3/4+z
3/4+y,1/4+x,1/2-z
1/4+y,3/4+x,1/2-z
1/4+y,1/4+x,-z
-z,1/2-y,1/2-x
1/2-z,-y,1/2-x
1/2-z,1/2-y,-x
3/4+z,1/4+y,1/2-x
1/4+z,3/4+y,1/2-x
1/4+z,1/4+y,-x
3/4+z,1/2-y,1/4+x
1/4+z,-y,1/4+x
1/4+z,1/2-y,3/4+x
-z,1/4+y,1/4+x
1/2-z,3/4+y,1/4+x
1/2-z,1/4+y,3/4+x
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_symmetry_multiplicity
_atom_site_Wyckoff_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
_atom_site_attached_hydrogens
_atom_site_calc_flag
Na1 Na1+ 48 f 0.3978 0.125 0.125 1. 0 d
Na2 Na1+ 16 c 0. 0. 0. 1. 0 d
Sn1 Sn4+ 8 a 0.125 0.125 0.125 1. 0 d
Sb1 Sb3- 32 e 0.2358 0.2358 0.2358 1. 0 d
loop_
_atom_type_symbol
_atom_type_oxidation_number
Na1+ 1.000
Sn4+ 4.000
Sb3- -3.000
|
1009061.cif | #------------------------------------------------------------------------------
#$Date: 2015-01-27 21:58:39 +0200 (Tue, 27 Jan 2015) $
#$Revision: 130149 $
#$URL: svn://www.crystallography.net/cod/cif/1/00/90/1009061.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_1009061
loop_
_publ_author_name
'Hodeau, J L'
'Marezio, M'
'Roucau, C'
'Ayroles, R'
'Meerschaut, A'
'Rouxel, J'
'Monceau, P'
_publ_section_title
;
Charge density waves in Nb Se3 at 145 K: Crystal structures X-Ray and
electron diffraction studies
;
_journal_coden_ASTM JPSOAW
_journal_name_full 'Journal of Physics C'
_journal_page_first 4117
_journal_page_last 4134
_journal_paper_doi 10.1088/0022-3719/11/20/009
_journal_volume 11
_journal_year 1978
_chemical_formula_structural 'Nb Se3'
_chemical_formula_sum 'Nb Se3'
_chemical_name_systematic 'Niobium(VI) selenide'
_space_group_IT_number 11
_symmetry_cell_setting monoclinic
_symmetry_Int_Tables_number 11
_symmetry_space_group_name_Hall '-P 2yb'
_symmetry_space_group_name_H-M 'P 1 21/m 1'
_cell_angle_alpha 90
_cell_angle_beta 109.47(2)
_cell_angle_gamma 90
_cell_formula_units_Z 6
_cell_length_a 9.984(2)
_cell_length_b 3.4831(8)
_cell_length_c 15.591(3)
_cell_volume 511.2
_refine_ls_R_factor_all 0.058
_cod_database_code 1009061
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
-x,1/2+y,-z
-x,-y,-z
x,1/2-y,z
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_symmetry_multiplicity
_atom_site_Wyckoff_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
_atom_site_attached_hydrogens
_atom_site_calc_flag
Nb1 Nb5+ 2 e 0.652 0.25 0.1177 1. 0 d
Nb2 Nb5+ 2 e 0.687 0.25 0.7946 1. 0 d
Nb3 Nb5+ 2 e 0.296 0.25 0.4611 1. 0 d
Se1 Se2- 2 e 0.556 0.25 0.9336 1. 0 d
Se2 Se2- 2 e 0.17 0.25 0.9124 1. 0 d
Se3 Se2- 2 e 0.197 0.25 0.7617 1. 0 d
Se4 Se2- 2 e 0.162 0.25 0.0861 1. 0 d
Se5 Se2- 2 e 0.178 0.25 0.277 1. 0 d
Se6 Se2- 2 e 0.53 0.25 0.2507 1. 0 d
Se7 Se1- 2 e 0.915 0.25 0.5748 1. 0 d
Se8 Se2- 2 e 0.557 0.25 0.5939 1. 0 d
Se9 Se1- 2 e 0.755 0.25 0.4234 1. 0 d
loop_
_atom_type_symbol
_atom_type_oxidation_number
Nb5+ 5.000
Se2- -2.000
Se1- -1.000
|
1009062.cif | #------------------------------------------------------------------------------
#$Date: 2016-02-18 17:37:37 +0200 (Thu, 18 Feb 2016) $
#$Revision: 176729 $
#$URL: svn://www.crystallography.net/cod/cif/1/00/90/1009062.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_1009062
loop_
_publ_author_name
'Strobel, P'
'Le Cras, F'
'Seguin, L'
'Anne, M'
'Tarascon, J M'
_publ_section_title
;
Oxygen nonstoichiometry in Li-Mn-O spinel oxides: a powder neutron
diffraction study
;
_journal_coden_ASTM JSSCBI
_journal_name_full 'Journal of Solid State Chemistry'
_journal_page_first 132
_journal_page_last 139
_journal_paper_doi 10.1006/jssc.1997.7611
_journal_volume 135
_journal_year 1998
_chemical_formula_structural 'Li (Li0.12 Mn1.88) O4'
_chemical_formula_sum 'Li1.12 Mn1.88 O4'
_chemical_name_systematic 'Lithium manganese oxide (1.12/1.88/4)'
_space_group_IT_number 227
_symmetry_cell_setting cubic
_symmetry_space_group_name_Hall '-F 4vw 2vw 3'
_symmetry_space_group_name_H-M 'F d -3 m :2'
_cell_angle_alpha 90
_cell_angle_beta 90
_cell_angle_gamma 90
_cell_formula_units_Z 8
_cell_length_a 8.2232(4)
_cell_length_b 8.2232(4)
_cell_length_c 8.2232(4)
_cell_volume 556.1
_refine_ls_R_factor_all 0.0193
_cod_original_sg_symbol_H-M 'F d -3 m Z'
_cod_database_code 1009062
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
x,1/4-y,1/4-z
1/4-x,y,1/4-z
1/4-x,1/4-y,z
y,z,x
1/4-y,1/4-z,x
y,1/4-z,1/4-x
1/4-y,z,1/4-x
z,x,y
1/4-z,x,1/4-y
1/4-z,1/4-x,y
z,1/4-x,1/4-y
x,z,y
x,1/4-z,1/4-y
1/4-x,1/4-z,y
1/4-x,z,1/4-y
y,x,z
1/4-y,x,1/4-z
y,1/4-x,1/4-z
1/4-y,1/4-x,z
z,y,x
1/4-z,1/4-y,x
1/4-z,y,1/4-x
z,1/4-y,1/4-x
-x,-y,-z
-x,3/4+y,3/4+z
3/4+x,-y,3/4+z
3/4+x,3/4+y,-z
-y,-z,-x
3/4+y,3/4+z,-x
-y,3/4+z,3/4+x
3/4+y,-z,3/4+x
-z,-x,-y
3/4+z,-x,3/4+y
3/4+z,3/4+x,-y
-z,3/4+x,3/4+y
-x,-z,-y
-x,3/4+z,3/4+y
3/4+x,3/4+z,-y
3/4+x,-z,3/4+y
-y,-x,-z
3/4+y,-x,3/4+z
-y,3/4+x,3/4+z
3/4+y,3/4+x,-z
-z,-y,-x
3/4+z,3/4+y,-x
3/4+z,-y,3/4+x
-z,3/4+y,3/4+x
x,1/2+y,1/2+z
1/2+x,y,1/2+z
1/2+x,1/2+y,z
x,3/4-y,3/4-z
1/2+x,1/4-y,3/4-z
1/2+x,3/4-y,1/4-z
1/4-x,1/2+y,3/4-z
3/4-x,y,3/4-z
3/4-x,1/2+y,1/4-z
1/4-x,3/4-y,1/2+z
3/4-x,1/4-y,1/2+z
3/4-x,3/4-y,z
y,1/2+z,1/2+x
1/2+y,z,1/2+x
1/2+y,1/2+z,x
1/4-y,3/4-z,1/2+x
3/4-y,1/4-z,1/2+x
3/4-y,3/4-z,x
y,3/4-z,3/4-x
1/2+y,1/4-z,3/4-x
1/2+y,3/4-z,1/4-x
1/4-y,1/2+z,3/4-x
3/4-y,z,3/4-x
3/4-y,1/2+z,1/4-x
z,1/2+x,1/2+y
1/2+z,x,1/2+y
1/2+z,1/2+x,y
1/4-z,1/2+x,3/4-y
3/4-z,x,3/4-y
3/4-z,1/2+x,1/4-y
1/4-z,3/4-x,1/2+y
3/4-z,1/4-x,1/2+y
3/4-z,3/4-x,y
z,3/4-x,3/4-y
1/2+z,1/4-x,3/4-y
1/2+z,3/4-x,1/4-y
x,1/2+z,1/2+y
1/2+x,z,1/2+y
1/2+x,1/2+z,y
x,3/4-z,3/4-y
1/2+x,1/4-z,3/4-y
1/2+x,3/4-z,1/4-y
1/4-x,3/4-z,1/2+y
3/4-x,1/4-z,1/2+y
3/4-x,3/4-z,y
1/4-x,1/2+z,3/4-y
3/4-x,z,3/4-y
3/4-x,1/2+z,1/4-y
y,1/2+x,1/2+z
1/2+y,x,1/2+z
1/2+y,1/2+x,z
1/4-y,1/2+x,3/4-z
3/4-y,x,3/4-z
3/4-y,1/2+x,1/4-z
y,3/4-x,3/4-z
1/2+y,1/4-x,3/4-z
1/2+y,3/4-x,1/4-z
1/4-y,3/4-x,1/2+z
3/4-y,1/4-x,1/2+z
3/4-y,3/4-x,z
z,1/2+y,1/2+x
1/2+z,y,1/2+x
1/2+z,1/2+y,x
1/4-z,3/4-y,1/2+x
3/4-z,1/4-y,1/2+x
3/4-z,3/4-y,x
1/4-z,1/2+y,3/4-x
3/4-z,y,3/4-x
3/4-z,1/2+y,1/4-x
z,3/4-y,3/4-x
1/2+z,1/4-y,3/4-x
1/2+z,3/4-y,1/4-x
-x,1/2-y,1/2-z
1/2-x,-y,1/2-z
1/2-x,1/2-y,-z
-x,1/4+y,1/4+z
1/2-x,3/4+y,1/4+z
1/2-x,1/4+y,3/4+z
3/4+x,1/2-y,1/4+z
1/4+x,-y,1/4+z
1/4+x,1/2-y,3/4+z
3/4+x,1/4+y,1/2-z
1/4+x,3/4+y,1/2-z
1/4+x,1/4+y,-z
-y,1/2-z,1/2-x
1/2-y,-z,1/2-x
1/2-y,1/2-z,-x
3/4+y,1/4+z,1/2-x
1/4+y,3/4+z,1/2-x
1/4+y,1/4+z,-x
-y,1/4+z,1/4+x
1/2-y,3/4+z,1/4+x
1/2-y,1/4+z,3/4+x
3/4+y,1/2-z,1/4+x
1/4+y,-z,1/4+x
1/4+y,1/2-z,3/4+x
-z,1/2-x,1/2-y
1/2-z,-x,1/2-y
1/2-z,1/2-x,-y
3/4+z,1/2-x,1/4+y
1/4+z,-x,1/4+y
1/4+z,1/2-x,3/4+y
3/4+z,1/4+x,1/2-y
1/4+z,3/4+x,1/2-y
1/4+z,1/4+x,-y
-z,1/4+x,1/4+y
1/2-z,3/4+x,1/4+y
1/2-z,1/4+x,3/4+y
-x,1/2-z,1/2-y
1/2-x,-z,1/2-y
1/2-x,1/2-z,-y
-x,1/4+z,1/4+y
1/2-x,3/4+z,1/4+y
1/2-x,1/4+z,3/4+y
3/4+x,1/4+z,1/2-y
1/4+x,3/4+z,1/2-y
1/4+x,1/4+z,-y
3/4+x,1/2-z,1/4+y
1/4+x,-z,1/4+y
1/4+x,1/2-z,3/4+y
-y,1/2-x,1/2-z
1/2-y,-x,1/2-z
1/2-y,1/2-x,-z
3/4+y,1/2-x,1/4+z
1/4+y,-x,1/4+z
1/4+y,1/2-x,3/4+z
-y,1/4+x,1/4+z
1/2-y,3/4+x,1/4+z
1/2-y,1/4+x,3/4+z
3/4+y,1/4+x,1/2-z
1/4+y,3/4+x,1/2-z
1/4+y,1/4+x,-z
-z,1/2-y,1/2-x
1/2-z,-y,1/2-x
1/2-z,1/2-y,-x
3/4+z,1/4+y,1/2-x
1/4+z,3/4+y,1/2-x
1/4+z,1/4+y,-x
3/4+z,1/2-y,1/4+x
1/4+z,-y,1/4+x
1/4+z,1/2-y,3/4+x
-z,1/4+y,1/4+x
1/2-z,3/4+y,1/4+x
1/2-z,1/4+y,3/4+x
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_symmetry_multiplicity
_atom_site_Wyckoff_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
_atom_site_attached_hydrogens
_atom_site_calc_flag
Li1 Li1+ 8 a 0.125 0.125 0.125 1. 0 d
Li2 Li1+ 16 d 0.5 0.5 0.5 0.06(3) 0 d
Mn1 Mn4+ 16 d 0.5 0.5 0.5 0.94(3) 0 d
O1 O2- 32 e 0.2633(4) 0.2633(4) 0.2633(4) 1. 0 d
loop_
_atom_type_symbol
_atom_type_oxidation_number
Li1+ 1.000
Mn4+ 3.660
O2- -2.000
|
1009063.cif | #------------------------------------------------------------------------------
#$Date: 2016-02-18 17:37:37 +0200 (Thu, 18 Feb 2016) $
#$Revision: 176729 $
#$URL: svn://www.crystallography.net/cod/cif/1/00/90/1009063.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_1009063
loop_
_publ_author_name
'Strobel, P'
'Le Cras, F'
'Seguin, L'
'Anne, M'
'Tarascon, J M'
_publ_section_title
;
Oxygen nonstoichiometry in Li-Mn-O spinel oxides: a powder neutron
diffraction study
;
_journal_coden_ASTM JSSCBI
_journal_name_full 'Journal of Solid State Chemistry'
_journal_page_first 132
_journal_page_last 139
_journal_paper_doi 10.1006/jssc.1997.7611
_journal_volume 135
_journal_year 1998
_chemical_formula_structural 'Li (Li0.08 Mn1.98) O4'
_chemical_formula_sum 'Li1.08 Mn1.98 O4'
_chemical_name_systematic 'Lithium manganese oxide (1/1.98/4)'
_space_group_IT_number 227
_symmetry_cell_setting cubic
_symmetry_space_group_name_Hall '-F 4vw 2vw 3'
_symmetry_space_group_name_H-M 'F d -3 m :2'
_cell_angle_alpha 90
_cell_angle_beta 90
_cell_angle_gamma 90
_cell_formula_units_Z 8
_cell_length_a 8.2449(2)
_cell_length_b 8.2449(2)
_cell_length_c 8.2449(2)
_cell_volume 560.5
_refine_ls_R_factor_all 0.0146
_cod_original_sg_symbol_H-M 'F d -3 m Z'
_cod_database_code 1009063
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
x,1/4-y,1/4-z
1/4-x,y,1/4-z
1/4-x,1/4-y,z
y,z,x
1/4-y,1/4-z,x
y,1/4-z,1/4-x
1/4-y,z,1/4-x
z,x,y
1/4-z,x,1/4-y
1/4-z,1/4-x,y
z,1/4-x,1/4-y
x,z,y
x,1/4-z,1/4-y
1/4-x,1/4-z,y
1/4-x,z,1/4-y
y,x,z
1/4-y,x,1/4-z
y,1/4-x,1/4-z
1/4-y,1/4-x,z
z,y,x
1/4-z,1/4-y,x
1/4-z,y,1/4-x
z,1/4-y,1/4-x
-x,-y,-z
-x,3/4+y,3/4+z
3/4+x,-y,3/4+z
3/4+x,3/4+y,-z
-y,-z,-x
3/4+y,3/4+z,-x
-y,3/4+z,3/4+x
3/4+y,-z,3/4+x
-z,-x,-y
3/4+z,-x,3/4+y
3/4+z,3/4+x,-y
-z,3/4+x,3/4+y
-x,-z,-y
-x,3/4+z,3/4+y
3/4+x,3/4+z,-y
3/4+x,-z,3/4+y
-y,-x,-z
3/4+y,-x,3/4+z
-y,3/4+x,3/4+z
3/4+y,3/4+x,-z
-z,-y,-x
3/4+z,3/4+y,-x
3/4+z,-y,3/4+x
-z,3/4+y,3/4+x
x,1/2+y,1/2+z
1/2+x,y,1/2+z
1/2+x,1/2+y,z
x,3/4-y,3/4-z
1/2+x,1/4-y,3/4-z
1/2+x,3/4-y,1/4-z
1/4-x,1/2+y,3/4-z
3/4-x,y,3/4-z
3/4-x,1/2+y,1/4-z
1/4-x,3/4-y,1/2+z
3/4-x,1/4-y,1/2+z
3/4-x,3/4-y,z
y,1/2+z,1/2+x
1/2+y,z,1/2+x
1/2+y,1/2+z,x
1/4-y,3/4-z,1/2+x
3/4-y,1/4-z,1/2+x
3/4-y,3/4-z,x
y,3/4-z,3/4-x
1/2+y,1/4-z,3/4-x
1/2+y,3/4-z,1/4-x
1/4-y,1/2+z,3/4-x
3/4-y,z,3/4-x
3/4-y,1/2+z,1/4-x
z,1/2+x,1/2+y
1/2+z,x,1/2+y
1/2+z,1/2+x,y
1/4-z,1/2+x,3/4-y
3/4-z,x,3/4-y
3/4-z,1/2+x,1/4-y
1/4-z,3/4-x,1/2+y
3/4-z,1/4-x,1/2+y
3/4-z,3/4-x,y
z,3/4-x,3/4-y
1/2+z,1/4-x,3/4-y
1/2+z,3/4-x,1/4-y
x,1/2+z,1/2+y
1/2+x,z,1/2+y
1/2+x,1/2+z,y
x,3/4-z,3/4-y
1/2+x,1/4-z,3/4-y
1/2+x,3/4-z,1/4-y
1/4-x,3/4-z,1/2+y
3/4-x,1/4-z,1/2+y
3/4-x,3/4-z,y
1/4-x,1/2+z,3/4-y
3/4-x,z,3/4-y
3/4-x,1/2+z,1/4-y
y,1/2+x,1/2+z
1/2+y,x,1/2+z
1/2+y,1/2+x,z
1/4-y,1/2+x,3/4-z
3/4-y,x,3/4-z
3/4-y,1/2+x,1/4-z
y,3/4-x,3/4-z
1/2+y,1/4-x,3/4-z
1/2+y,3/4-x,1/4-z
1/4-y,3/4-x,1/2+z
3/4-y,1/4-x,1/2+z
3/4-y,3/4-x,z
z,1/2+y,1/2+x
1/2+z,y,1/2+x
1/2+z,1/2+y,x
1/4-z,3/4-y,1/2+x
3/4-z,1/4-y,1/2+x
3/4-z,3/4-y,x
1/4-z,1/2+y,3/4-x
3/4-z,y,3/4-x
3/4-z,1/2+y,1/4-x
z,3/4-y,3/4-x
1/2+z,1/4-y,3/4-x
1/2+z,3/4-y,1/4-x
-x,1/2-y,1/2-z
1/2-x,-y,1/2-z
1/2-x,1/2-y,-z
-x,1/4+y,1/4+z
1/2-x,3/4+y,1/4+z
1/2-x,1/4+y,3/4+z
3/4+x,1/2-y,1/4+z
1/4+x,-y,1/4+z
1/4+x,1/2-y,3/4+z
3/4+x,1/4+y,1/2-z
1/4+x,3/4+y,1/2-z
1/4+x,1/4+y,-z
-y,1/2-z,1/2-x
1/2-y,-z,1/2-x
1/2-y,1/2-z,-x
3/4+y,1/4+z,1/2-x
1/4+y,3/4+z,1/2-x
1/4+y,1/4+z,-x
-y,1/4+z,1/4+x
1/2-y,3/4+z,1/4+x
1/2-y,1/4+z,3/4+x
3/4+y,1/2-z,1/4+x
1/4+y,-z,1/4+x
1/4+y,1/2-z,3/4+x
-z,1/2-x,1/2-y
1/2-z,-x,1/2-y
1/2-z,1/2-x,-y
3/4+z,1/2-x,1/4+y
1/4+z,-x,1/4+y
1/4+z,1/2-x,3/4+y
3/4+z,1/4+x,1/2-y
1/4+z,3/4+x,1/2-y
1/4+z,1/4+x,-y
-z,1/4+x,1/4+y
1/2-z,3/4+x,1/4+y
1/2-z,1/4+x,3/4+y
-x,1/2-z,1/2-y
1/2-x,-z,1/2-y
1/2-x,1/2-z,-y
-x,1/4+z,1/4+y
1/2-x,3/4+z,1/4+y
1/2-x,1/4+z,3/4+y
3/4+x,1/4+z,1/2-y
1/4+x,3/4+z,1/2-y
1/4+x,1/4+z,-y
3/4+x,1/2-z,1/4+y
1/4+x,-z,1/4+y
1/4+x,1/2-z,3/4+y
-y,1/2-x,1/2-z
1/2-y,-x,1/2-z
1/2-y,1/2-x,-z
3/4+y,1/2-x,1/4+z
1/4+y,-x,1/4+z
1/4+y,1/2-x,3/4+z
-y,1/4+x,1/4+z
1/2-y,3/4+x,1/4+z
1/2-y,1/4+x,3/4+z
3/4+y,1/4+x,1/2-z
1/4+y,3/4+x,1/2-z
1/4+y,1/4+x,-z
-z,1/2-y,1/2-x
1/2-z,-y,1/2-x
1/2-z,1/2-y,-x
3/4+z,1/4+y,1/2-x
1/4+z,3/4+y,1/2-x
1/4+z,1/4+y,-x
3/4+z,1/2-y,1/4+x
1/4+z,-y,1/4+x
1/4+z,1/2-y,3/4+x
-z,1/4+y,1/4+x
1/2-z,3/4+y,1/4+x
1/2-z,1/4+y,3/4+x
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_symmetry_multiplicity
_atom_site_Wyckoff_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
_atom_site_attached_hydrogens
_atom_site_calc_flag
Li1 Li1+ 8 a 0.125 0.125 0.125 1. 0 d
Mn1 Mn4+ 16 d 0.5 0.5 0.5 0.99(1) 0 d
O1 O2- 32 e 0.2632(3) 0.2632(3) 0.2632(3) 1. 0 d
loop_
_atom_type_symbol
_atom_type_oxidation_number
Li1+ 1.000
Mn4+ 3.535
O2- -2.000
|
1009064.cif | #------------------------------------------------------------------------------
#$Date: 2016-02-14 16:26:36 +0200 (Sun, 14 Feb 2016) $
#$Revision: 176435 $
#$URL: svn://www.crystallography.net/cod/cif/1/00/90/1009064.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_1009064
loop_
_publ_author_name
'Strobel, P'
'Le Cras, F'
'Seguin, L'
'Anne, M'
'Tarascon, J M'
_publ_section_title
;
Oxygen nonstoichiometry in Li-Mn-O spinel oxides: a powder neutron
diffraction study
;
_journal_coden_ASTM JSSCBI
_journal_name_full 'Journal of Solid State Chemistry'
_journal_page_first 132
_journal_page_last 139
_journal_paper_doi 10.1006/jssc.1997.7611
_journal_volume 135
_journal_year 1998
_chemical_formula_structural 'Li0.89 Mn2 O3.84'
_chemical_formula_sum 'Li0.89 Mn2 O3.84'
_chemical_name_systematic 'Lithium manganese oxide (0.89/2/3.84)'
_space_group_IT_number 141
_symmetry_cell_setting tetragonal
_symmetry_space_group_name_Hall '-I 4bd 2'
_symmetry_space_group_name_H-M 'I 41/a m d :2'
_cell_angle_alpha 90
_cell_angle_beta 90
_cell_angle_gamma 90
_cell_formula_units_Z 4
_cell_length_a 5.7396(2)
_cell_length_b 5.7396(2)
_cell_length_c 8.6709(6)
_cell_volume 285.6
_refine_ls_R_factor_all 0.0189
_cod_original_sg_symbol_H-M 'I 41/a m d Z'
_cod_original_formula_sum 'Li.89 Mn2 O3.84'
_cod_database_code 1009064
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
x,1/2-y,z
1/4+y,1/4+x,3/4+z
1/4+y,1/4-x,3/4+z
-x,y,z
-x,1/2-y,z
3/4-y,1/4+x,3/4+z
3/4-y,1/4-x,3/4+z
-x,-y,-z
-x,1/2+y,-z
3/4-y,3/4-x,1/4-z
3/4-y,3/4+x,1/4-z
x,-y,-z
x,1/2+y,-z
1/4+y,3/4-x,1/4-z
1/4+y,3/4+x,1/4-z
1/2+x,1/2+y,1/2+z
1/2+x,-y,1/2+z
3/4+y,3/4+x,1/4+z
3/4+y,3/4-x,1/4+z
1/2-x,1/2+y,1/2+z
1/2-x,-y,1/2+z
1/4-y,3/4+x,1/4+z
1/4-y,3/4-x,1/4+z
1/2-x,1/2-y,1/2-z
1/2-x,y,1/2-z
1/4-y,1/4-x,3/4-z
1/4-y,1/4+x,3/4-z
1/2+x,1/2-y,1/2-z
1/2+x,y,1/2-z
3/4+y,1/4-x,3/4-z
3/4+y,1/4+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
Li1 Li1+ 4 a 0. 0.75 0.125 0.89(3) 0 d
Mn1 Mn3+ 8 d 0. 0. 0.5 1. 0 d
O1 O2- 16 h 0. 0.4734(3) 0.2608(3) 0.96(2) 0 d
loop_
_atom_type_symbol
_atom_type_oxidation_number
Li1+ 1.000
Mn3+ 3.395
O2- -2.000
|
1009065.cif | #------------------------------------------------------------------------------
#$Date: 2016-02-18 17:37:37 +0200 (Thu, 18 Feb 2016) $
#$Revision: 176729 $
#$URL: svn://www.crystallography.net/cod/cif/1/00/90/1009065.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_1009065
loop_
_publ_author_name
'Strobel, P'
'Le Cras, F'
'Seguin, L'
'Anne, M'
'Tarascon, J M'
_publ_section_title
;
Oxygen nonstoichiometry in Li-Mn-O spinel oxides: a powder neutron
diffraction study
;
_journal_coden_ASTM JSSCBI
_journal_name_full 'Journal of Solid State Chemistry'
_journal_page_first 132
_journal_page_last 139
_journal_paper_doi 10.1006/jssc.1997.7611
_journal_volume 135
_journal_year 1998
_chemical_formula_structural 'Li1.198 Mn1.802 O3.972'
_chemical_formula_sum 'Li1.198 Mn1.802 O3.972'
_chemical_name_systematic 'Lithium manganese oxide (1.2/1.8/4.0)'
_space_group_IT_number 227
_symmetry_cell_setting cubic
_symmetry_space_group_name_Hall '-F 4vw 2vw 3'
_symmetry_space_group_name_H-M 'F d -3 m :2'
_cell_angle_alpha 90
_cell_angle_beta 90
_cell_angle_gamma 90
_cell_formula_units_Z 8
_cell_length_a 8.1491(4)
_cell_length_b 8.1491(4)
_cell_length_c 8.1491(4)
_cell_volume 541.2
_refine_ls_R_factor_all 0.0133
_cod_original_sg_symbol_H-M 'F d -3 m Z'
_cod_database_code 1009065
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
x,1/4-y,1/4-z
1/4-x,y,1/4-z
1/4-x,1/4-y,z
y,z,x
1/4-y,1/4-z,x
y,1/4-z,1/4-x
1/4-y,z,1/4-x
z,x,y
1/4-z,x,1/4-y
1/4-z,1/4-x,y
z,1/4-x,1/4-y
x,z,y
x,1/4-z,1/4-y
1/4-x,1/4-z,y
1/4-x,z,1/4-y
y,x,z
1/4-y,x,1/4-z
y,1/4-x,1/4-z
1/4-y,1/4-x,z
z,y,x
1/4-z,1/4-y,x
1/4-z,y,1/4-x
z,1/4-y,1/4-x
-x,-y,-z
-x,3/4+y,3/4+z
3/4+x,-y,3/4+z
3/4+x,3/4+y,-z
-y,-z,-x
3/4+y,3/4+z,-x
-y,3/4+z,3/4+x
3/4+y,-z,3/4+x
-z,-x,-y
3/4+z,-x,3/4+y
3/4+z,3/4+x,-y
-z,3/4+x,3/4+y
-x,-z,-y
-x,3/4+z,3/4+y
3/4+x,3/4+z,-y
3/4+x,-z,3/4+y
-y,-x,-z
3/4+y,-x,3/4+z
-y,3/4+x,3/4+z
3/4+y,3/4+x,-z
-z,-y,-x
3/4+z,3/4+y,-x
3/4+z,-y,3/4+x
-z,3/4+y,3/4+x
x,1/2+y,1/2+z
1/2+x,y,1/2+z
1/2+x,1/2+y,z
x,3/4-y,3/4-z
1/2+x,1/4-y,3/4-z
1/2+x,3/4-y,1/4-z
1/4-x,1/2+y,3/4-z
3/4-x,y,3/4-z
3/4-x,1/2+y,1/4-z
1/4-x,3/4-y,1/2+z
3/4-x,1/4-y,1/2+z
3/4-x,3/4-y,z
y,1/2+z,1/2+x
1/2+y,z,1/2+x
1/2+y,1/2+z,x
1/4-y,3/4-z,1/2+x
3/4-y,1/4-z,1/2+x
3/4-y,3/4-z,x
y,3/4-z,3/4-x
1/2+y,1/4-z,3/4-x
1/2+y,3/4-z,1/4-x
1/4-y,1/2+z,3/4-x
3/4-y,z,3/4-x
3/4-y,1/2+z,1/4-x
z,1/2+x,1/2+y
1/2+z,x,1/2+y
1/2+z,1/2+x,y
1/4-z,1/2+x,3/4-y
3/4-z,x,3/4-y
3/4-z,1/2+x,1/4-y
1/4-z,3/4-x,1/2+y
3/4-z,1/4-x,1/2+y
3/4-z,3/4-x,y
z,3/4-x,3/4-y
1/2+z,1/4-x,3/4-y
1/2+z,3/4-x,1/4-y
x,1/2+z,1/2+y
1/2+x,z,1/2+y
1/2+x,1/2+z,y
x,3/4-z,3/4-y
1/2+x,1/4-z,3/4-y
1/2+x,3/4-z,1/4-y
1/4-x,3/4-z,1/2+y
3/4-x,1/4-z,1/2+y
3/4-x,3/4-z,y
1/4-x,1/2+z,3/4-y
3/4-x,z,3/4-y
3/4-x,1/2+z,1/4-y
y,1/2+x,1/2+z
1/2+y,x,1/2+z
1/2+y,1/2+x,z
1/4-y,1/2+x,3/4-z
3/4-y,x,3/4-z
3/4-y,1/2+x,1/4-z
y,3/4-x,3/4-z
1/2+y,1/4-x,3/4-z
1/2+y,3/4-x,1/4-z
1/4-y,3/4-x,1/2+z
3/4-y,1/4-x,1/2+z
3/4-y,3/4-x,z
z,1/2+y,1/2+x
1/2+z,y,1/2+x
1/2+z,1/2+y,x
1/4-z,3/4-y,1/2+x
3/4-z,1/4-y,1/2+x
3/4-z,3/4-y,x
1/4-z,1/2+y,3/4-x
3/4-z,y,3/4-x
3/4-z,1/2+y,1/4-x
z,3/4-y,3/4-x
1/2+z,1/4-y,3/4-x
1/2+z,3/4-y,1/4-x
-x,1/2-y,1/2-z
1/2-x,-y,1/2-z
1/2-x,1/2-y,-z
-x,1/4+y,1/4+z
1/2-x,3/4+y,1/4+z
1/2-x,1/4+y,3/4+z
3/4+x,1/2-y,1/4+z
1/4+x,-y,1/4+z
1/4+x,1/2-y,3/4+z
3/4+x,1/4+y,1/2-z
1/4+x,3/4+y,1/2-z
1/4+x,1/4+y,-z
-y,1/2-z,1/2-x
1/2-y,-z,1/2-x
1/2-y,1/2-z,-x
3/4+y,1/4+z,1/2-x
1/4+y,3/4+z,1/2-x
1/4+y,1/4+z,-x
-y,1/4+z,1/4+x
1/2-y,3/4+z,1/4+x
1/2-y,1/4+z,3/4+x
3/4+y,1/2-z,1/4+x
1/4+y,-z,1/4+x
1/4+y,1/2-z,3/4+x
-z,1/2-x,1/2-y
1/2-z,-x,1/2-y
1/2-z,1/2-x,-y
3/4+z,1/2-x,1/4+y
1/4+z,-x,1/4+y
1/4+z,1/2-x,3/4+y
3/4+z,1/4+x,1/2-y
1/4+z,3/4+x,1/2-y
1/4+z,1/4+x,-y
-z,1/4+x,1/4+y
1/2-z,3/4+x,1/4+y
1/2-z,1/4+x,3/4+y
-x,1/2-z,1/2-y
1/2-x,-z,1/2-y
1/2-x,1/2-z,-y
-x,1/4+z,1/4+y
1/2-x,3/4+z,1/4+y
1/2-x,1/4+z,3/4+y
3/4+x,1/4+z,1/2-y
1/4+x,3/4+z,1/2-y
1/4+x,1/4+z,-y
3/4+x,1/2-z,1/4+y
1/4+x,-z,1/4+y
1/4+x,1/2-z,3/4+y
-y,1/2-x,1/2-z
1/2-y,-x,1/2-z
1/2-y,1/2-x,-z
3/4+y,1/2-x,1/4+z
1/4+y,-x,1/4+z
1/4+y,1/2-x,3/4+z
-y,1/4+x,1/4+z
1/2-y,3/4+x,1/4+z
1/2-y,1/4+x,3/4+z
3/4+y,1/4+x,1/2-z
1/4+y,3/4+x,1/2-z
1/4+y,1/4+x,-z
-z,1/2-y,1/2-x
1/2-z,-y,1/2-x
1/2-z,1/2-y,-x
3/4+z,1/4+y,1/2-x
1/4+z,3/4+y,1/2-x
1/4+z,1/4+y,-x
3/4+z,1/2-y,1/4+x
1/4+z,-y,1/4+x
1/4+z,1/2-y,3/4+x
-z,1/4+y,1/4+x
1/2-z,3/4+y,1/4+x
1/2-z,1/4+y,3/4+x
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_symmetry_multiplicity
_atom_site_Wyckoff_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
_atom_site_attached_hydrogens
_atom_site_calc_flag
Li1 Li1+ 8 a 0.125 0.125 0.125 1. 0 d
Li2 Li1+ 16 d 0.5 0.5 0.5 0.099(36) 0 d
Mn1 Mn4+ 16 d 0.5 0.5 0.5 0.901(36) 0 d
O1 O2- 32 e 0.26251(4) 0.26251(4) 0.26251(4) 0.993(18) 0 d
loop_
_atom_type_symbol
_atom_type_oxidation_number
Li1+ 1.000
Mn4+ 3.744
O2- -2.000
|
1009066.cif | #------------------------------------------------------------------------------
#$Date: 2016-02-18 17:37:37 +0200 (Thu, 18 Feb 2016) $
#$Revision: 176729 $
#$URL: svn://www.crystallography.net/cod/cif/1/00/90/1009066.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_1009066
loop_
_publ_author_name
'Strobel, P'
'Le Cras, F'
'Seguin, L'
'Anne, M'
'Tarascon, J M'
_publ_section_title
;
Oxygen nonstoichiometry in Li-Mn-O spinel oxides: a powder neutron
diffraction study
;
_journal_coden_ASTM JSSCBI
_journal_name_full 'Journal of Solid State Chemistry'
_journal_page_first 132
_journal_page_last 139
_journal_paper_doi 10.1006/jssc.1997.7611
_journal_volume 135
_journal_year 1998
_chemical_formula_structural 'Li1.288 Mn1.716 O3.732'
_chemical_formula_sum 'Li1.288 Mn1.716 O3.732'
_chemical_name_systematic 'Lithium manganese oxide (1.29/1.72/3.73)'
_space_group_IT_number 227
_symmetry_cell_setting cubic
_symmetry_space_group_name_Hall '-F 4vw 2vw 3'
_symmetry_space_group_name_H-M 'F d -3 m :2'
_cell_angle_alpha 90
_cell_angle_beta 90
_cell_angle_gamma 90
_cell_formula_units_Z 8
_cell_length_a 8.1634(5)
_cell_length_b 8.1634(5)
_cell_length_c 8.1634(5)
_cell_volume 544.0
_refine_ls_R_factor_all 0.0128
_cod_original_sg_symbol_H-M 'F d -3 m Z'
_cod_database_code 1009066
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
x,1/4-y,1/4-z
1/4-x,y,1/4-z
1/4-x,1/4-y,z
y,z,x
1/4-y,1/4-z,x
y,1/4-z,1/4-x
1/4-y,z,1/4-x
z,x,y
1/4-z,x,1/4-y
1/4-z,1/4-x,y
z,1/4-x,1/4-y
x,z,y
x,1/4-z,1/4-y
1/4-x,1/4-z,y
1/4-x,z,1/4-y
y,x,z
1/4-y,x,1/4-z
y,1/4-x,1/4-z
1/4-y,1/4-x,z
z,y,x
1/4-z,1/4-y,x
1/4-z,y,1/4-x
z,1/4-y,1/4-x
-x,-y,-z
-x,3/4+y,3/4+z
3/4+x,-y,3/4+z
3/4+x,3/4+y,-z
-y,-z,-x
3/4+y,3/4+z,-x
-y,3/4+z,3/4+x
3/4+y,-z,3/4+x
-z,-x,-y
3/4+z,-x,3/4+y
3/4+z,3/4+x,-y
-z,3/4+x,3/4+y
-x,-z,-y
-x,3/4+z,3/4+y
3/4+x,3/4+z,-y
3/4+x,-z,3/4+y
-y,-x,-z
3/4+y,-x,3/4+z
-y,3/4+x,3/4+z
3/4+y,3/4+x,-z
-z,-y,-x
3/4+z,3/4+y,-x
3/4+z,-y,3/4+x
-z,3/4+y,3/4+x
x,1/2+y,1/2+z
1/2+x,y,1/2+z
1/2+x,1/2+y,z
x,3/4-y,3/4-z
1/2+x,1/4-y,3/4-z
1/2+x,3/4-y,1/4-z
1/4-x,1/2+y,3/4-z
3/4-x,y,3/4-z
3/4-x,1/2+y,1/4-z
1/4-x,3/4-y,1/2+z
3/4-x,1/4-y,1/2+z
3/4-x,3/4-y,z
y,1/2+z,1/2+x
1/2+y,z,1/2+x
1/2+y,1/2+z,x
1/4-y,3/4-z,1/2+x
3/4-y,1/4-z,1/2+x
3/4-y,3/4-z,x
y,3/4-z,3/4-x
1/2+y,1/4-z,3/4-x
1/2+y,3/4-z,1/4-x
1/4-y,1/2+z,3/4-x
3/4-y,z,3/4-x
3/4-y,1/2+z,1/4-x
z,1/2+x,1/2+y
1/2+z,x,1/2+y
1/2+z,1/2+x,y
1/4-z,1/2+x,3/4-y
3/4-z,x,3/4-y
3/4-z,1/2+x,1/4-y
1/4-z,3/4-x,1/2+y
3/4-z,1/4-x,1/2+y
3/4-z,3/4-x,y
z,3/4-x,3/4-y
1/2+z,1/4-x,3/4-y
1/2+z,3/4-x,1/4-y
x,1/2+z,1/2+y
1/2+x,z,1/2+y
1/2+x,1/2+z,y
x,3/4-z,3/4-y
1/2+x,1/4-z,3/4-y
1/2+x,3/4-z,1/4-y
1/4-x,3/4-z,1/2+y
3/4-x,1/4-z,1/2+y
3/4-x,3/4-z,y
1/4-x,1/2+z,3/4-y
3/4-x,z,3/4-y
3/4-x,1/2+z,1/4-y
y,1/2+x,1/2+z
1/2+y,x,1/2+z
1/2+y,1/2+x,z
1/4-y,1/2+x,3/4-z
3/4-y,x,3/4-z
3/4-y,1/2+x,1/4-z
y,3/4-x,3/4-z
1/2+y,1/4-x,3/4-z
1/2+y,3/4-x,1/4-z
1/4-y,3/4-x,1/2+z
3/4-y,1/4-x,1/2+z
3/4-y,3/4-x,z
z,1/2+y,1/2+x
1/2+z,y,1/2+x
1/2+z,1/2+y,x
1/4-z,3/4-y,1/2+x
3/4-z,1/4-y,1/2+x
3/4-z,3/4-y,x
1/4-z,1/2+y,3/4-x
3/4-z,y,3/4-x
3/4-z,1/2+y,1/4-x
z,3/4-y,3/4-x
1/2+z,1/4-y,3/4-x
1/2+z,3/4-y,1/4-x
-x,1/2-y,1/2-z
1/2-x,-y,1/2-z
1/2-x,1/2-y,-z
-x,1/4+y,1/4+z
1/2-x,3/4+y,1/4+z
1/2-x,1/4+y,3/4+z
3/4+x,1/2-y,1/4+z
1/4+x,-y,1/4+z
1/4+x,1/2-y,3/4+z
3/4+x,1/4+y,1/2-z
1/4+x,3/4+y,1/2-z
1/4+x,1/4+y,-z
-y,1/2-z,1/2-x
1/2-y,-z,1/2-x
1/2-y,1/2-z,-x
3/4+y,1/4+z,1/2-x
1/4+y,3/4+z,1/2-x
1/4+y,1/4+z,-x
-y,1/4+z,1/4+x
1/2-y,3/4+z,1/4+x
1/2-y,1/4+z,3/4+x
3/4+y,1/2-z,1/4+x
1/4+y,-z,1/4+x
1/4+y,1/2-z,3/4+x
-z,1/2-x,1/2-y
1/2-z,-x,1/2-y
1/2-z,1/2-x,-y
3/4+z,1/2-x,1/4+y
1/4+z,-x,1/4+y
1/4+z,1/2-x,3/4+y
3/4+z,1/4+x,1/2-y
1/4+z,3/4+x,1/2-y
1/4+z,1/4+x,-y
-z,1/4+x,1/4+y
1/2-z,3/4+x,1/4+y
1/2-z,1/4+x,3/4+y
-x,1/2-z,1/2-y
1/2-x,-z,1/2-y
1/2-x,1/2-z,-y
-x,1/4+z,1/4+y
1/2-x,3/4+z,1/4+y
1/2-x,1/4+z,3/4+y
3/4+x,1/4+z,1/2-y
1/4+x,3/4+z,1/2-y
1/4+x,1/4+z,-y
3/4+x,1/2-z,1/4+y
1/4+x,-z,1/4+y
1/4+x,1/2-z,3/4+y
-y,1/2-x,1/2-z
1/2-y,-x,1/2-z
1/2-y,1/2-x,-z
3/4+y,1/2-x,1/4+z
1/4+y,-x,1/4+z
1/4+y,1/2-x,3/4+z
-y,1/4+x,1/4+z
1/2-y,3/4+x,1/4+z
1/2-y,1/4+x,3/4+z
3/4+y,1/4+x,1/2-z
1/4+y,3/4+x,1/2-z
1/4+y,1/4+x,-z
-z,1/2-y,1/2-x
1/2-z,-y,1/2-x
1/2-z,1/2-y,-x
3/4+z,1/4+y,1/2-x
1/4+z,3/4+y,1/2-x
1/4+z,1/4+y,-x
3/4+z,1/2-y,1/4+x
1/4+z,-y,1/4+x
1/4+z,1/2-y,3/4+x
-z,1/4+y,1/4+x
1/2-z,3/4+y,1/4+x
1/2-z,1/4+y,3/4+x
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_symmetry_multiplicity
_atom_site_Wyckoff_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
_atom_site_attached_hydrogens
_atom_site_calc_flag
Li1 Li1+ 8 a 0.125 0.125 0.125 1. 0 d
Li2 Li1+ 16 d 0.5 0.5 0.5 0.144(36) 0 d
Mn1 Mn4+ 16 d 0.5 0.5 0.5 0.858(36) 0 d
O1 O2- 32 e 0.26251(4) 0.26251(4) 0.26251(4) 0.933(18) 0 d
loop_
_atom_type_symbol
_atom_type_oxidation_number
Li1+ 1.000
Mn4+ 3.599
O2- -2.000
|
1009067.cif | #------------------------------------------------------------------------------
#$Date: 2015-01-27 21:58:39 +0200 (Tue, 27 Jan 2015) $
#$Revision: 130149 $
#$URL: svn://www.crystallography.net/cod/cif/1/00/90/1009067.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_1009067
loop_
_publ_author_name
'Meerschaut, A'
'Boyer, C'
'Lafond, A'
'Cario, L'
'Rouxel, J'
_publ_section_title
;
Synthesis and structure determination of Sm3 Nb Se3 O4
;
_journal_coden_ASTM JSSCBI
_journal_name_full 'Journal of Solid State Chemistry'
_journal_page_first 122
_journal_page_last 126
_journal_volume 136
_journal_year 1998
_chemical_formula_structural 'Sm3 Nb (Se3 O4)'
_chemical_formula_sum 'Nb O4 Se3 Sm3'
_chemical_name_systematic 'Trisamarium niobium triselenate'
_space_group_IT_number 62
_symmetry_cell_setting orthorhombic
_symmetry_Int_Tables_number 62
_symmetry_space_group_name_Hall '-P 2ac 2n'
_symmetry_space_group_name_H-M 'P n m a'
_cell_angle_alpha 90
_cell_angle_beta 90
_cell_angle_gamma 90
_cell_formula_units_Z 4
_cell_length_a 6.8943(4)
_cell_length_b 7.7529(8)
_cell_length_c 14.7644(12)
_cell_volume 789.2
_refine_ls_R_factor_all 0.035
_cod_database_code 1009067
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
1/2+x,1/2-y,1/2-z
-x,1/2+y,-z
1/2-x,-y,1/2+z
-x,-y,-z
1/2-x,1/2+y,1/2+z
x,1/2-y,z
1/2+x,y,1/2-z
loop_
_atom_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_12
_atom_site_aniso_U_13
_atom_site_aniso_U_22
_atom_site_aniso_U_23
_atom_site_aniso_U_33
Sm1 0.0050(2) 0. 0.00038(15) 0.0059(2) 0. 0.0059(2)
Sm2 0.0055(2) -0.00004(10) 0.00039(10) 0.0065(2) -0.00025(10) 0.0084(2)
Nb1 0.0059(3) 0. 0.0004(3) 0.0068(4) 0. 0.0047(3)
Se1 0.0055(4) 0. -0.0008(3) 0.0096(4) 0. 0.0070(4)
Se2 0.0057(4) 0. -0.0004(3) 0.0086(4) 0. 0.0074(4)
Se3 0.0190(6) -0.0208(5) 0.0069(4) 0.0371(8) -0.0101(5) 0.0107(5)
O1 0.009(3) 0. -0.002(2) 0.004(3) 0. 0.005(3)
O2 0.006(2) 0.001(2) -0.004(2) 0.014(3) .000(2) 0.017(3)
O3 0.004(3) 0. -0.001(2) 0.010(3) 0. 0.011(3)
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_symmetry_multiplicity
_atom_site_Wyckoff_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
_atom_site_attached_hydrogens
_atom_site_calc_flag
Sm1 Sm3+ 4 c 0.78130(7) 0.25 0.58276(3) 1. 0 d
Sm2 Sm3+ 8 d 0.21486(5) -0.00680(4) 0.65383(3) 1. 0 d
Nb1 Nb5+ 4 c 0.82588(13) 0.75 0.56850(6) 1. 0 d
Se1 Se2- 4 c 0.49523(15) 0.25 0.72884(7) 1. 0 d
Se2 Se2- 4 c 0.55039(14) 0.75 0.70307(7) 1. 0 d
Se3 Se2- 4 a 0.5 0. 0.5 1. 0 d
O1 O2- 4 c 0.8575(10) 0.75 0.4394(5) 1. 0 d
O2 O2- 8 d 0.8854(8) -0.0287(7) 0.6132(4) 1. 0 d
O3 O2- 4 c 0.1323(10) 0.75 0.5694(5) 1. 0 d
loop_
_atom_type_symbol
_atom_type_oxidation_number
Sm3+ 3.000
Nb5+ 5.000
Se2- -2.000
O2- -2.000
|
1009068.cif | #------------------------------------------------------------------------------
#$Date: 2016-02-18 17:37:37 +0200 (Thu, 18 Feb 2016) $
#$Revision: 176729 $
#$URL: svn://www.crystallography.net/cod/cif/1/00/90/1009068.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_1009068
loop_
_publ_author_name
'Jeannin, Y'
'Mosset, A'
_publ_section_title
;
Non-stoechiometrie du silicoseleniure de zirconium
;
_journal_coden_ASTM JCOMAH
_journal_name_full 'Journal of the Less-Common Metals'
_journal_page_first 237
_journal_page_last 242
_journal_paper_doi 10.1016/0022-5088(72)90033-1
_journal_volume 27
_journal_year 1971
_chemical_formula_analytical 'Zr2 Si1.8 Se1.94'
_chemical_formula_structural 'Zr2 Si1.9 Se1.99'
_chemical_formula_sum 'Se1.99 Si1.9 Zr2'
_chemical_name_systematic 'Zirconium silicide selenide (2/1.9/1.99)'
_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 1
_cell_length_a 3.624(5)
_cell_length_b 3.624(5)
_cell_length_c 8.360(8)
_cell_volume 109.8
_exptl_crystal_density_meas 5.81
_refine_ls_R_factor_all 0.046
_cod_original_sg_symbol_H-M 'P 4/n m m S'
_cod_database_code 1009068
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_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_12
_atom_site_aniso_U_13
_atom_site_aniso_U_22
_atom_site_aniso_U_23
_atom_site_aniso_U_33
Zr1 0.0051(5) 0. 0. 0.0051(5) 0. 0.0065(6)
Se1 0.0065(6) 0. 0. 0.0065(6) 0. 0.0089(7)
Si1 0.0056(12) 0. 0. 0.0056(12) 0. 0.0043(18)
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_symmetry_multiplicity
_atom_site_Wyckoff_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
_atom_site_attached_hydrogens
_atom_site_calc_flag
Zr1 Zr0 2 c 0. 0.5 0.2574(1) 1. 0 d
Se1 Se0 2 c 0. 0.5 0.6219(1) 0.995(10) 0 d
Si1 Si0 2 a 0. 0. 0. 0.950(25) 0 d
loop_
_atom_type_symbol
_atom_type_oxidation_number
Zr0 0.000
Se0 0.000
Si0 0.000
|
1009069.cif | #------------------------------------------------------------------------------
#$Date: 2016-02-14 16:26:36 +0200 (Sun, 14 Feb 2016) $
#$Revision: 176435 $
#$URL: svn://www.crystallography.net/cod/cif/1/00/90/1009069.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_1009069
loop_
_publ_author_name
'Achard, J C'
'Givord, F'
'Percheron-Guegan, A'
'Soubeyroux, J L'
_publ_section_title
;
Neutron study of Al or Mn substituted La Ni5 hydrogen sponges
;
_journal_coden_ASTM JOPQAG
_journal_name_full 'Journal de Physique (Paris)'
_journal_page_first 218
_journal_page_last 220
_journal_volume 40
_journal_year 1979
_chemical_formula_structural 'La0.98 Ni3.89 Mn1.13 D5.97'
_chemical_formula_sum 'D5.97 La0.98 Mn1.13 Ni3.89'
_chemical_name_systematic
;
Lanthanum nickel manganese deuteride (0.98/3.89/1.13/5.97)
;
_space_group_IT_number 191
_symmetry_cell_setting hexagonal
_symmetry_Int_Tables_number 191
_symmetry_space_group_name_Hall '-P 6 2'
_symmetry_space_group_name_H-M 'P 6/m m m'
_cell_angle_alpha 90
_cell_angle_beta 90
_cell_angle_gamma 120
_cell_formula_units_Z 1
_cell_length_a 5.437(2)
_cell_length_b 5.437(2)
_cell_length_c 4.332(2)
_cell_volume 110.9
_refine_ls_R_factor_all 0.081
_cod_original_formula_sum 'D5.97 La.98 Mn1.13 Ni3.89'
_cod_database_code 1009069
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
-y,x-y,z
y-x,-x,z
y,x,z
x-y,-y,z
-x,y-x,z
-x,-y,z
y,y-x,z
x-y,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
y-x,y,-z
x,x-y,-z
x,y,-z
-y,x-y,-z
y-x,-x,-z
y,x,-z
x-y,-y,-z
-x,y-x,-z
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_symmetry_multiplicity
_atom_site_Wyckoff_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
_atom_site_attached_hydrogens
_atom_site_calc_flag
La1 La0 1 a 0. 0. 0. 0.979(6) 0 d
Ni1 Ni0 1 a 0. 0. 0. 0.021(6) 0 d
Ni2 Ni0 2 c 0.3333 0.6667 0. 0.885(25) 0 d
Mn1 Mn0 2 c 0.3333 0.6667 0. 0.115(25) 0 d
Ni3 Ni0 3 g 0.5 0. 0.5 0.700(17) 0 d
Mn2 Mn0 3 g 0.5 0. 0.5 0.300(17) 0 d
D1 D0 3 f 0.5 0. 0. 0.197(17) 0 d
D2 D0 4 h 0.3333 0.6667 0.38(1) 0.082(7) 0 d
D3 D0 6 m 0.133(1) 0.266(2) 0.5 0.320(15) 0 d
D4 D0 12 n 0.452(6) 0. 0.117(9) 0.176(7) 0 d
D5 D0 12 o 0.227(3) 0.454(6) 0.38(1) 0.085(7) 0 d
loop_
_atom_type_symbol
_atom_type_oxidation_number
La0 0.000
Ni0 0.000
Mn0 0.000
D0 0.000
|
1009070.cif | #------------------------------------------------------------------------------
#$Date: 2016-02-14 16:26:36 +0200 (Sun, 14 Feb 2016) $
#$Revision: 176435 $
#$URL: svn://www.crystallography.net/cod/cif/1/00/90/1009070.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_1009070
loop_
_publ_author_name
'Achard, J C'
'Givord, F'
'Percheron-Guegan, A'
'Soubeyroux, J L'
_publ_section_title
;
Neutron study of Al or Mn substituted La Ni5 hydrogen sponges
;
_journal_coden_ASTM JOPQAG
_journal_name_full 'Journal de Physique (Paris)'
_journal_page_first 218
_journal_page_last 220
_journal_volume 40
_journal_year 1979
_chemical_formula_structural 'La0.98 Ni3.96 Al1.06 D5.11'
_chemical_formula_sum 'Al1.06 D5.11 La0.98 Ni3.96'
_chemical_name_systematic
;
Lanthanum nickel aluminium deuteride (0.98/3.96/1.06/5.11)
;
_space_group_IT_number 191
_symmetry_cell_setting hexagonal
_symmetry_Int_Tables_number 191
_symmetry_space_group_name_Hall '-P 6 2'
_symmetry_space_group_name_H-M 'P 6/m m m'
_cell_angle_alpha 90
_cell_angle_beta 90
_cell_angle_gamma 120
_cell_formula_units_Z 1
_cell_length_a 5.310(2)
_cell_length_b 5.310(2)
_cell_length_c 4.249(2)
_cell_volume 103.8
_refine_ls_R_factor_all 0.025
_cod_original_formula_sum 'D5.11 Al1.06 La.98 Ni3.96'
_cod_database_code 1009070
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
-y,x-y,z
y-x,-x,z
y,x,z
x-y,-y,z
-x,y-x,z
-x,-y,z
y,y-x,z
x-y,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
y-x,y,-z
x,x-y,-z
x,y,-z
-y,x-y,-z
y-x,-x,-z
y,x,-z
x-y,-y,-z
-x,y-x,-z
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_symmetry_multiplicity
_atom_site_Wyckoff_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
_atom_site_attached_hydrogens
_atom_site_calc_flag
La1 La0 1 a 0. 0. 0. 0.976(8) 0 d
Ni1 Ni0 1 a 0. 0. 0. 0.024(8) 0 d
Ni2 Ni0 2 c 0.3333 0.6667 0. 0.94(4) 0 d
Al1 Al0 2 c 0.3333 0.6667 0. 0.06(4) 0 d
Ni3 Ni0 3 g 0.5 0. 0.5 0.687(30) 0 d
Al2 Al0 3 g 0.5 0. 0.5 0.313(30) 0 d
D1 D0 3 f 0.5 0. 0. 0.043 0 d
D2 D0 6 m 0.132(2) 0.264(4) 0.5 0.313 0 d
D3 D0 12 n 0.438(6) 0. 0.112(5) 0.22 0 d
D4 D0 12 o 0.233 0.466 0.34 0.038 0 d
loop_
_atom_type_symbol
_atom_type_oxidation_number
La0 0.000
Ni0 0.000
Al0 0.000
D0 0.000
|
1009071.cif | #------------------------------------------------------------------------------
#$Date: 2015-01-27 21:58:39 +0200 (Tue, 27 Jan 2015) $
#$Revision: 130149 $
#$URL: svn://www.crystallography.net/cod/cif/1/00/90/1009071.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_1009071
loop_
_publ_author_name
'Niziol, S'
'Binczycka, H'
'Szytula, A'
'Todorovic, J'
'Fruchart, R'
'Senateur, J P'
'Fruchart, D'
_publ_section_title 'Structure magnetique des Mn Co Si'
_journal_coden_ASTM PSSABA
_journal_name_full
;
Physica Status Solidi, Sectio A: Applied Research
;
_journal_page_first 591
_journal_page_last 597
_journal_paper_doi 10.1002/pssa.2210450231
_journal_volume 45
_journal_year 1978
_chemical_formula_structural 'Mn Co Si'
_chemical_formula_sum 'Co Mn Si'
_chemical_name_systematic 'Manganese copper silicide (1/1/1)'
_space_group_IT_number 62
_symmetry_cell_setting orthorhombic
_symmetry_Int_Tables_number 62
_symmetry_space_group_name_Hall '-P 2ac 2n'
_symmetry_space_group_name_H-M 'P n m a'
_cell_angle_alpha 90
_cell_angle_beta 90
_cell_angle_gamma 90
_cell_formula_units_Z 4
_cell_length_a 5.819
_cell_length_b 3.691
_cell_length_c 6.853
_cell_volume 147.2
_cod_database_code 1009071
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
1/2+x,1/2-y,1/2-z
-x,1/2+y,-z
1/2-x,-y,1/2+z
-x,-y,-z
1/2-x,1/2+y,1/2+z
x,1/2-y,z
1/2+x,y,1/2-z
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_symmetry_multiplicity
_atom_site_Wyckoff_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
_atom_site_attached_hydrogens
_atom_site_calc_flag
Mn1 Mn0 4 c 0.0068 0.25 0.1806 1. 0 d
Co1 Co0 4 c 0.1372 0.25 0.5526 1. 0 d
Si1 Si0 4 c 0.7493 0.25 0.6181 1. 0 d
loop_
_atom_type_symbol
_atom_type_oxidation_number
Mn0 0.000
Co0 0.000
Si0 0.000
|
1009072.cif | #------------------------------------------------------------------------------
#$Date: 2015-01-27 21:58:39 +0200 (Tue, 27 Jan 2015) $
#$Revision: 130149 $
#$URL: svn://www.crystallography.net/cod/cif/1/00/90/1009072.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_1009072
loop_
_publ_author_name
'Niziol, S'
'Binczycka, H'
'Szytula, A'
'Todorovic, J'
'Fruchart, R'
'Senateur, J P'
'Fruchart, D'
_publ_section_title 'Structure magnetique des Mn Co Si'
_journal_coden_ASTM PSSABA
_journal_name_full
;
Physica Status Solidi, Sectio A: Applied Research
;
_journal_page_first 591
_journal_page_last 597
_journal_paper_doi 10.1002/pssa.2210450231
_journal_volume 45
_journal_year 1978
_chemical_formula_structural 'Mn Co Si'
_chemical_formula_sum 'Co Mn Si'
_chemical_name_systematic 'Manganese copper silicide (1/1/1)'
_space_group_IT_number 62
_symmetry_cell_setting orthorhombic
_symmetry_Int_Tables_number 62
_symmetry_space_group_name_Hall '-P 2ac 2n'
_symmetry_space_group_name_H-M 'P n m a'
_cell_angle_alpha 90
_cell_angle_beta 90
_cell_angle_gamma 90
_cell_formula_units_Z 4
_cell_length_a 5.8571
_cell_length_b 3.6881
_cell_length_c 6.8556
_cell_volume 148.1
_cod_database_code 1009072
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
1/2+x,1/2-y,1/2-z
-x,1/2+y,-z
1/2-x,-y,1/2+z
-x,-y,-z
1/2-x,1/2+y,1/2+z
x,1/2-y,z
1/2+x,y,1/2-z
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_symmetry_multiplicity
_atom_site_Wyckoff_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
_atom_site_attached_hydrogens
_atom_site_calc_flag
Mn1 Mn0 4 c 0.9807 0.25 0.1701 1. 0 d
Co1 Co0 4 c 0.1834 0.25 0.5706 1. 0 d
Si1 Si0 4 c 0.7709 0.25 0.6167 1. 0 d
loop_
_atom_type_symbol
_atom_type_oxidation_number
Mn0 0.000
Co0 0.000
Si0 0.000
|
1009073.cif | #------------------------------------------------------------------------------
#$Date: 2016-02-14 16:26:36 +0200 (Sun, 14 Feb 2016) $
#$Revision: 176435 $
#$URL: svn://www.crystallography.net/cod/cif/1/00/90/1009073.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_1009073
loop_
_publ_author_name
'Pernet, M'
'Joubert, J C'
'Berthet-Colominas, C'
_publ_section_title
;
Etude par diffraction neutronique de la forme haute pression de Fe O O H
;
_journal_coden_ASTM SSCOA4
_journal_name_full 'Solid State Communications'
_journal_page_first 1505
_journal_page_last 1510
_journal_paper_doi 10.1016/0038-1098(75)90983-7
_journal_volume 17
_journal_year 1975
_chemical_formula_structural 'Fe O (O H)'
_chemical_formula_sum 'Fe H O2'
_chemical_name_systematic 'Iron oxide hydroxide - HP'
_space_group_IT_number 31
_symmetry_cell_setting orthorhombic
_symmetry_Int_Tables_number 31
_symmetry_space_group_name_Hall 'P -2 2ac'
_symmetry_space_group_name_H-M 'P 21 n m'
_cell_angle_alpha 90
_cell_angle_beta 90
_cell_angle_gamma 90
_cell_formula_units_Z 2
_cell_length_a 4.937
_cell_length_b 4.432
_cell_length_c 2.994
_cell_volume 65.5
_refine_ls_R_factor_all 0.05
_cod_original_formula_sum 'H Fe O2'
_cod_database_code 1009073
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
x,y,-z
1/2+x,-y,1/2-z
1/2+x,-y,1/2+z
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_symmetry_multiplicity
_atom_site_Wyckoff_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
_atom_site_attached_hydrogens
_atom_site_calc_flag
Fe1 Fe3+ 2 a 0. 0.290(2) 0. 1. 0 d
O1 O2- 2 a 0.350(3) 0.475(3) 0. 1. 0 d
O2 O2- 2 a 0.648(3) 0.007(3) 0. 1. 1 d
H1 H1+ 2 a 0.529(6) 0.220(8) 0. 1. 0 d
loop_
_atom_type_symbol
_atom_type_oxidation_number
Fe3+ 3.000
O2- -2.000
H1+ 1.000
|
1009074.cif | #------------------------------------------------------------------------------
#$Date: 2015-01-27 21:58:39 +0200 (Tue, 27 Jan 2015) $
#$Revision: 130149 $
#$URL: svn://www.crystallography.net/cod/cif/1/00/90/1009074.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_1009074
loop_
_publ_author_name
'Bertaut, E F'
'Fruchart, D'
'Bouchaud, J P'
'Fruchart, R'
_publ_section_title 'Diffraction neutronique de Mn3 Ga N'
_journal_coden_ASTM SSCOA4
_journal_name_full 'Solid State Communications'
_journal_page_first 251
_journal_page_last 256
_journal_paper_doi 10.1016/0038-1098(68)90098-7
_journal_volume 6
_journal_year 1968
_chemical_formula_structural 'Mn3 Ga N'
_chemical_formula_sum 'Ga Mn3 N'
_chemical_name_systematic 'Manganese gallium nitride (3/1/1)'
_space_group_IT_number 221
_symmetry_cell_setting cubic
_symmetry_Int_Tables_number 221
_symmetry_space_group_name_Hall '-P 4 2 3'
_symmetry_space_group_name_H-M 'P m -3 m'
_cell_angle_alpha 90
_cell_angle_beta 90
_cell_angle_gamma 90
_cell_formula_units_Z 1
_cell_length_a 3.898
_cell_length_b 3.898
_cell_length_c 3.898
_cell_volume 59.2
_cod_database_code 1009074
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
y,z,x
z,x,y
x,z,y
y,x,z
z,y,x
x,-y,-z
y,-z,-x
z,-x,-y
x,-z,-y
y,-x,-z
z,-y,-x
-x,y,-z
-y,z,-x
-z,x,-y
-x,z,-y
-y,x,-z
-z,y,-x
-x,-y,z
-y,-z,x
-z,-x,y
-x,-z,y
-y,-x,z
-z,-y,x
-x,-y,-z
-y,-z,-x
-z,-x,-y
-x,-z,-y
-y,-x,-z
-z,-y,-x
-x,y,z
-y,z,x
-z,x,y
-x,z,y
-y,x,z
-z,y,x
x,-y,z
y,-z,x
z,-x,y
x,-z,y
y,-x,z
z,-y,x
x,y,-z
y,z,-x
z,x,-y
x,z,-y
y,x,-z
z,y,-x
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_symmetry_multiplicity
_atom_site_Wyckoff_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
_atom_site_attached_hydrogens
_atom_site_calc_flag
Ga1 Ga0 1 a 0. 0. 0. 1. 0 d
Mn1 Mn0 3 c 0. 0.5 0.5 1. 0 d
N1 N0 1 b 0.5 0.5 0.5 1. 0 d
loop_
_atom_type_symbol
_atom_type_oxidation_number
Ga0 0.000
Mn0 0.000
N0 0.000
|
1009075.cif | #------------------------------------------------------------------------------
#$Date: 2015-01-27 21:58:39 +0200 (Tue, 27 Jan 2015) $
#$Revision: 130149 $
#$URL: svn://www.crystallography.net/cod/cif/1/00/90/1009075.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_1009075
loop_
_publ_author_name
'Boyer, C'
'Deudon, C'
'Meerschaut, A'
_publ_section_title
;
Synthesis and structure determination of the new Sm2 Ti2 O5 S2 compound
;
_journal_coden_ASTM CASCFN
_journal_name_full 'C. R. Acad. Sci. Paris, T. 1, Serie II'
_journal_page_first 93
_journal_page_last 99
_journal_volume 2
_journal_year 1999
_chemical_formula_structural 'Sm2 Ti2 O5 S2'
_chemical_formula_sum 'O5 S2 Sm2 Ti2'
_chemical_name_systematic 'Disamarium dititanium pentaoxide disulfide'
_space_group_IT_number 139
_symmetry_cell_setting tetragonal
_symmetry_Int_Tables_number 139
_symmetry_space_group_name_Hall '-I 4 2'
_symmetry_space_group_name_H-M 'I 4/m m m'
_cell_angle_alpha 90
_cell_angle_beta 90
_cell_angle_gamma 90
_cell_formula_units_Z 2
_cell_length_a 3.819(1)
_cell_length_b 3.819(1)
_cell_length_c 22.96399(500)
_cell_volume 334.9
_refine_ls_R_factor_all 0.018
_cod_database_code 1009075
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
-x,-y,z
-x,y,z
x,-y,z
-y,x,z
y,-x,z
y,x,z
-y,-x,z
-x,-y,-z
x,y,-z
x,-y,-z
-x,y,-z
y,-x,-z
-y,x,-z
-y,-x,-z
y,x,-z
1/2+x,1/2+y,1/2+z
1/2-x,1/2-y,1/2+z
1/2-x,1/2+y,1/2+z
1/2+x,1/2-y,1/2+z
1/2-y,1/2+x,1/2+z
1/2+y,1/2-x,1/2+z
1/2+y,1/2+x,1/2+z
1/2-y,1/2-x,1/2+z
1/2-x,1/2-y,1/2-z
1/2+x,1/2+y,1/2-z
1/2+x,1/2-y,1/2-z
1/2-x,1/2+y,1/2-z
1/2+y,1/2-x,1/2-z
1/2-y,1/2+x,1/2-z
1/2-y,1/2-x,1/2-z
1/2+y,1/2+x,1/2-z
loop_
_atom_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_12
_atom_site_aniso_U_13
_atom_site_aniso_U_22
_atom_site_aniso_U_23
_atom_site_aniso_U_33
Sm1 0.0018(2) 0. 0. 0.0018(2) 0. 0.00006(26)
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_symmetry_multiplicity
_atom_site_Wyckoff_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
_atom_site_attached_hydrogens
_atom_site_calc_flag
Sm1 Sm3+ 4 e 0. 0. 0.16616(2) 1. 0 d
Ti1 Ti4+ 4 e 0.5 0.5 0.07811(7) 1. 0 d
S1 S2- 4 e 0.5 0.5 0.20368(9) 1. 0 d
O1 O2- 2 b 0.5 0.5 0. 1. 0 d
O2 O2- 8 g 0.5 0. 0.0975(2) 1. 0 d
loop_
_atom_type_symbol
_atom_type_oxidation_number
Sm3+ 3.000
Ti4+ 4.000
S2- -2.000
O2- -2.000
|
1010000.cif | #------------------------------------------------------------------------------
#$Date: 2017-10-13 02:32:00 +0300 (Fri, 13 Oct 2017) $
#$Revision: 201954 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/01/00/1010000.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_1010000
loop_
_publ_author_name
'Lunde, G'
_publ_section_title
;
Ueber Existenz und Darstellung einiger Oxyde der Platinmetalle
;
_journal_coden_ASTM ZAACAB
_journal_name_full
;
Zeitschrift fuer Anorganische und Allgemeine Chemie
;
_journal_page_first 345
_journal_page_last 354
_journal_paper_doi 10.1002/zaac.19271630130
_journal_volume 163
_journal_year 1927
_chemical_formula_structural 'Pd O'
_chemical_formula_sum 'O Pd'
_chemical_name_systematic 'Palladium oxide'
_cell_angle_alpha 90
_cell_angle_beta 90
_cell_angle_gamma 90
_cell_formula_units_Z 2
_cell_length_a 3.029(5)
_cell_length_b 3.029(5)
_cell_length_c 5.314(5)
_cell_volume 48.8
_cod_database_code 1010000
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
? ? ? ?
loop_
_cod_related_entry_id
_cod_related_entry_code
_cod_related_entry_database
1 66602 ChemSpider
|
1010001.cif | #------------------------------------------------------------------------------
#$Date: 2016-02-18 17:37:37 +0200 (Thu, 18 Feb 2016) $
#$Revision: 176729 $
#$URL: svn://www.crystallography.net/cod/cif/1/01/00/1010001.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_1010001
loop_
_publ_author_name
'Ketelaar, J A A'
'Wegerif, E'
_publ_section_title
;
Die Krystallstruktur des Kaliumfluorochromats
;
_journal_coden_ASTM RTCPA3
_journal_name_full
;
Recueil des Travaux Chimiques des Pays-Bas et de la Belgique
;
_journal_page_first 1269
_journal_page_last 1275
_journal_volume 57
_journal_year 1938
_chemical_formula_structural 'K Cr O3 F'
_chemical_formula_sum 'Cr F K O3'
_chemical_name_systematic 'Potassium fluorochromate'
_space_group_IT_number 88
_symmetry_cell_setting tetragonal
_symmetry_space_group_name_Hall 'I 4bw -1bw'
_symmetry_space_group_name_H-M 'I 41/a :1'
_cell_angle_alpha 90
_cell_angle_beta 90
_cell_angle_gamma 90
_cell_formula_units_Z 4
_cell_length_a 5.46(1)
_cell_length_b 5.46(1)
_cell_length_c 12.89(2)
_cell_volume 384.3
_cod_original_sg_symbol_H-M 'I 41/a S'
_cod_database_code 1010001
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
-x,-y,z
x,1/2+y,1/4-z
-x,1/2-y,1/4-z
-y,x,-z
y,-x,-z
-y,1/2+x,1/4+z
y,1/2-x,1/4+z
1/2+x,1/2+y,1/2+z
1/2-x,1/2-y,1/2+z
1/2+x,y,3/4-z
1/2-x,-y,3/4-z
1/2-y,1/2+x,1/2-z
1/2+y,1/2-x,1/2-z
1/2-y,x,3/4+z
1/2+y,-x,3/4+z
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_symmetry_multiplicity
_atom_site_Wyckoff_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
_atom_site_attached_hydrogens
_atom_site_calc_flag
Cr1 Cr6+ 4 a 0. 0. 0. 1. 0 d
K1 K1+ 4 b 0. 0. 0.5 1. 0 d
O1 O2- 16 f 0.210(5) 0.090(5) 0.075(5) 0.75 0 d
F1 F1- 16 f 0.210(5) 0.090(5) 0.075(5) 0.25 0 d
loop_
_atom_type_symbol
_atom_type_oxidation_number
Cr6+ 6.000
K1+ 1.000
O2- -2.000
F1- -1.000
|
1010002.cif | #------------------------------------------------------------------------------
#$Date: 2016-02-14 16:26:36 +0200 (Sun, 14 Feb 2016) $
#$Revision: 176435 $
#$URL: svn://www.crystallography.net/cod/cif/1/01/00/1010002.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_1010002
loop_
_publ_author_name
'MacGillavry, C H'
'Nijveld, H'
'Dierdorp, S'
'Karsten, J'
_publ_section_title
;
Die Krystallstruktur von N H~4~ Cd Cl~3~ und Rb Cd Cl~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 'N H4 Cd Cl3'
_chemical_formula_sum 'Cd Cl3 H4 N'
_chemical_name_systematic 'Ammonium cadmium chloride'
_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.
_cell_length_b 14.9
_cell_length_c 3.96
_cell_volume 531.0
_exptl_crystal_density_meas 2.8
_cod_original_formula_sum 'H4 Cd Cl3 N'
_cod_database_code 1010002
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
N1 N3- 4 c 0.075 0.3278 0.25 1. 0 d
H1 H1+ 8 d -1. -1. -1. 2. 0 dum
loop_
_atom_type_symbol
_atom_type_oxidation_number
Cd2+ 2.000
Cl1- -1.000
N3- -3.000
H1+ 1.000
|
1010003.cif | #------------------------------------------------------------------------------
#$Date: 2016-02-18 17:37:37 +0200 (Thu, 18 Feb 2016) $
#$Revision: 176729 $
#$URL: svn://www.crystallography.net/cod/cif/1/01/00/1010003.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_1010003
loop_
_publ_author_name
'Haegg, G'
'Hybinette, A G'
_publ_section_title
;
X-ray studies on the systems tin-antimony and tin-arsenic
;
_journal_coden_ASTM PHMA72
_journal_name_full
;
Philosophical Magazine, Serie 7(1926-46,1955)
;
_journal_page_first 913
_journal_page_last 929
_journal_volume 20
_journal_year 1935
_chemical_formula_structural 'As3 Sn4'
_chemical_formula_sum 'As3 Sn4'
_chemical_name_systematic 'Arsenic tin (3/4)'
_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 19.22
_cell_angle_beta 19.22
_cell_angle_gamma 19.22
_cell_formula_units_Z 1
_cell_length_a 12.23
_cell_length_b 12.23
_cell_length_c 12.23
_cell_volume 173.3
_cod_original_sg_symbol_H-M 'R -3 m R'
_cod_database_code 1010003
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
As1 As0 1 a 0. 0. 0. 1. 0 d
Sn1 Sn0 2 c 0.1429 0.1429 0.1429 1. 0 d
Sn2 Sn0 2 c 0.2857 0.2857 0.2857 1. 0 d
As2 As0 2 c 0.4286 0.4286 0.4286 1. 0 d
loop_
_atom_type_symbol
_atom_type_oxidation_number
As0 0.000
Sn0 0.000
|
1010004.cif | #------------------------------------------------------------------------------
#$Date: 2018-01-23 17:04:01 +0200 (Tue, 23 Jan 2018) $
#$Revision: 205499 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/01/00/1010004.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_1010004
loop_
_publ_author_name
'Sill\'en, Lars Gunnar'
_publ_section_title
;
Die Kristallstruktur des monoklinen \a-Bi~2~O~3~
;
_journal_coden_ASTM NATWAY
_journal_issue 13
_journal_name_full Naturwissenschaften
_journal_page_first 206
_journal_page_last 207
_journal_paper_doi 10.1007/BF01498757
_journal_volume 28
_journal_year 1940
_chemical_formula_structural 'Bi2 O3'
_chemical_formula_sum 'Bi2 O3'
_chemical_name_mineral Bismite
_chemical_name_systematic 'Bismuth oxide - \a'
_space_group_IT_number 14
_symmetry_cell_setting monoclinic
_symmetry_Int_Tables_number 14
_symmetry_space_group_name_Hall '-P 2ybc'
_symmetry_space_group_name_H-M 'P 1 21/c 1'
_cell_angle_alpha 90
_cell_angle_beta 67.07
_cell_angle_gamma 90
_cell_formula_units_Z 4
_cell_length_a 5.83
_cell_length_b 8.14
_cell_length_c 7.48
_cell_volume 326.9
_cod_database_code 1010004
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
-x,1/2+y,1/2-z
-x,-y,-z
x,1/2-y,1/2+z
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_symmetry_multiplicity
_atom_site_Wyckoff_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
_atom_site_attached_hydrogens
_atom_site_calc_flag
Bi1 Bi3+ 4 e 0.520(5) 0.1875(5) 0.635(5) 1. 0 d
Bi2 Bi3+ 4 e 0.040(5) 0.043(5) 0.225(5) 1. 0 d
O1 O2- 4 e 0.615(5) 0.278(5) 0.316(5) 1. 0 d
O2 O2- 4 e 0.631(5) 0.027(5) 0.113(5) 1. 0 d
O3 O2- 4 e 0.024(5) 0.084(5) 0.460(5) 1. 0 d
loop_
_atom_type_symbol
_atom_type_oxidation_number
Bi3+ 3.000
O2- -2.000
loop_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 ChemSpider 141426
2 AMCSD 0016940
|
1010005.cif | #------------------------------------------------------------------------------
#$Date: 2024-11-26 17:33:34 +0200 (Tue, 26 Nov 2024) $
#$Revision: 296116 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/01/00/1010005.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_1010005
loop_
_publ_author_name
'Chrobak, L'
_publ_section_title
;
Quantitative Spectrometric studies of ammonium and of potassium cupric
chloride dihydrate (N H~4~)~2~ Cu Cl~4~ (H~2~ O)~2~ and K~2~ Cu Cl~4~
(H~2~ O)~2~
;
_journal_coden_ASTM ZEKGAX
_journal_name_full
;
Zeitschrift fuer Kristallographie, Kristallgeometrie, Kristallphysik,
Kristallchemie (-144,1977)
;
_journal_page_first 35
_journal_page_last 47
_journal_volume 88
_journal_year 1934
_chemical_formula_structural '(N H4)2 Cu Cl4 (H2 O)2'
_chemical_formula_sum 'Cl4 Cu H12 N2 O2'
_chemical_name_systematic 'Diammonium copper tetrachloride dihydrate'
_space_group_IT_number 136
_symmetry_cell_setting tetragonal
_symmetry_Int_Tables_number 136
_symmetry_space_group_name_Hall '-P 4n 2n'
_symmetry_space_group_name_H-M 'P 42/m n m'
_cell_angle_alpha 90
_cell_angle_beta 90
_cell_angle_gamma 90
_cell_formula_units_Z 2
_cell_length_a 7.58
_cell_length_b 7.58
_cell_length_c 7.95
_cell_volume 456.8
_cod_original_formula_sum 'H12 Cl4 Cu N2 O2'
_cod_database_code 1010005
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
-x,-y,z
1/2+x,1/2-y,1/2+z
1/2-x,1/2+y,1/2+z
-x,-y,-z
x,y,-z
1/2-x,1/2+y,1/2-z
1/2+x,1/2-y,1/2-z
y,x,z
-y,-x,z
1/2-y,1/2+x,1/2+z
1/2+y,1/2-x,1/2+z
-y,-x,-z
y,x,-z
1/2+y,1/2-x,1/2-z
1/2-y,1/2+x,1/2-z
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_symmetry_multiplicity
_atom_site_Wyckoff_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
_atom_site_attached_hydrogens
_atom_site_calc_flag
Cu1 Cu2+ 2 a 0. 0. 0. 1. 0 d
N1 N3- 4 d 0. 0.5 0.25 1. 4 d
O1 O2- 4 e 0. 0. 0.26 1. 2 d
Cl1 Cl1- 4 f 0.217 0.217 0. 1. 0 d
Cl2 Cl1- 4 g 0.221 0.221 0.5 1. 0 d
loop_
_atom_type_symbol
_atom_type_oxidation_number
Cu2+ 2.000
N3- -3.000
O2- -2.000
Cl1- -1.000
H1+ 1.000
loop_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 AMCSD 0016941
|
1010006.cif | #------------------------------------------------------------------------------
#$Date: 2024-11-26 17:33:34 +0200 (Tue, 26 Nov 2024) $
#$Revision: 296116 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/01/00/1010006.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_1010006
loop_
_publ_author_name
'Chrobak, L'
_publ_section_title
;
Quantitative spectrometric studies of ammonium and of potassium cupric
chloride dihydrate (N H~4~)~2~ Cu Cl~4~ (H~2~ O)~2~ and K~2~ Cu Cl~4~
(H~2~ O)~2~
;
_journal_coden_ASTM ZEKGAX
_journal_name_full
;
Zeitschrift fuer Kristallographie, Kristallgeometrie, Kristallphysik,
Kristallchemie (-144,1977)
;
_journal_page_first 35
_journal_page_last 47
_journal_volume 88
_journal_year 1934
_chemical_formula_structural '(N H4)2 Cu Cl4 (H2 O)2'
_chemical_formula_sum 'Cl4 Cu H12 N2 O2'
_chemical_name_systematic 'Diammonium copper tetrachloride dihydrate'
_space_group_IT_number 136
_symmetry_cell_setting tetragonal
_symmetry_Int_Tables_number 136
_symmetry_space_group_name_Hall '-P 4n 2n'
_symmetry_space_group_name_H-M 'P 42/m n m'
_cell_angle_alpha 90
_cell_angle_beta 90
_cell_angle_gamma 90
_cell_formula_units_Z 2
_cell_length_a 7.58
_cell_length_b 7.58
_cell_length_c 7.95
_cell_volume 456.8
_cod_original_formula_sum 'H12 Cl4 Cu N2 O2'
_cod_database_code 1010006
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
-x,-y,z
1/2+x,1/2-y,1/2+z
1/2-x,1/2+y,1/2+z
-x,-y,-z
x,y,-z
1/2-x,1/2+y,1/2-z
1/2+x,1/2-y,1/2-z
y,x,z
-y,-x,z
1/2-y,1/2+x,1/2+z
1/2+y,1/2-x,1/2+z
-y,-x,-z
y,x,-z
1/2+y,1/2-x,1/2-z
1/2-y,1/2+x,1/2-z
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_symmetry_multiplicity
_atom_site_Wyckoff_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
_atom_site_attached_hydrogens
_atom_site_calc_flag
Cu1 Cu2+ 2 a 0. 0. 0. 1. 0 d
N1 N3- 4 d 0. 0.5 0.25 1. 4 d
O1 O2- 4 e 0. 0. 0.25 1. 2 d
Cl1 Cl1- 4 f 0.218 0.218 0. 1. 0 d
Cl2 Cl1- 4 g 0.218 0.218 0.5 1. 0 d
loop_
_atom_type_symbol
_atom_type_oxidation_number
Cu2+ 2.000
N3- -3.000
O2- -2.000
Cl1- -1.000
H1+ 1.000
loop_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 AMCSD 0016942
|
1010007.cif | #------------------------------------------------------------------------------
#$Date: 2024-11-26 17:33:34 +0200 (Tue, 26 Nov 2024) $
#$Revision: 296116 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/01/00/1010007.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_1010007
loop_
_publ_author_name
'Chrobak, L'
_publ_section_title
;
Quantitative spectrometric studies of ammonium and of potassium cupric
chloride dihydrate (N H~4~)~2~ Cu Cl~4~ (H~2~ O)~2~ and K~2~ Cu Cl~4~
(H~2~ O)~2~
;
_journal_coden_ASTM ZEKGAX
_journal_name_full
;
Zeitschrift fuer Kristallographie, Kristallgeometrie, Kristallphysik,
Kristallchemie (-144,1977)
;
_journal_page_first 35
_journal_page_last 47
_journal_volume 88
_journal_year 1934
_chemical_formula_structural '(N H4)2 Cu Cl4 (H2 O)2'
_chemical_formula_sum 'Cl4 Cu H12 N2 O2'
_chemical_name_systematic 'Diammonium copper tetrachloride dihydrate'
_space_group_IT_number 136
_symmetry_cell_setting tetragonal
_symmetry_Int_Tables_number 136
_symmetry_space_group_name_Hall '-P 4n 2n'
_symmetry_space_group_name_H-M 'P 42/m n m'
_cell_angle_alpha 90
_cell_angle_beta 90
_cell_angle_gamma 90
_cell_formula_units_Z 2
_cell_length_a 7.58
_cell_length_b 7.58
_cell_length_c 7.95
_cell_volume 456.8
_cod_original_formula_sum 'H12 Cl4 Cu N2 O2'
_cod_database_code 1010007
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
-x,-y,z
1/2+x,1/2-y,1/2+z
1/2-x,1/2+y,1/2+z
-x,-y,-z
x,y,-z
1/2-x,1/2+y,1/2-z
1/2+x,1/2-y,1/2-z
y,x,z
-y,-x,z
1/2-y,1/2+x,1/2+z
1/2+y,1/2-x,1/2+z
-y,-x,-z
y,x,-z
1/2+y,1/2-x,1/2-z
1/2-y,1/2+x,1/2-z
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_symmetry_multiplicity
_atom_site_Wyckoff_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
_atom_site_attached_hydrogens
_atom_site_calc_flag
Cu1 Cu2+ 2 a 0. 0. 0. 1. 0 d
N1 N3- 4 d 0. 0.5 0.25 1. 4 d
O1 O2- 4 e 0. 0. 0.25 1. 2 d
Cl1 Cl1- 8 j 0.218 0.218 0.248 1. 0 d
loop_
_atom_type_symbol
_atom_type_oxidation_number
Cu2+ 2.000
N3- -3.000
O2- -2.000
Cl1- -1.000
H1+ 1.000
loop_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 AMCSD 0016943
|
1010008.cif | #------------------------------------------------------------------------------
#$Date: 2016-02-14 16:26:36 +0200 (Sun, 14 Feb 2016) $
#$Revision: 176435 $
#$URL: svn://www.crystallography.net/cod/cif/1/01/00/1010008.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_1010008
loop_
_publ_author_name
'MacGillavry, C H'
'Bijvoet, J M'
_publ_section_title
;
Die Kristallstruktur der Cadmium- und Quecksilber- Diammin-Dihalogenide
;
_journal_coden_ASTM ZEKGAX
_journal_name_full
;
Zeitschrift fuer Kristallographie, Kristallgeometrie, Kristallphysik,
Kristallchemie (-144,1977)
;
_journal_page_first 231
_journal_page_last 245
_journal_volume 94
_journal_year 1936
_chemical_formula_structural 'Cd (N H3)2 Cl2'
_chemical_formula_sum 'Cd Cl2 H6 N2'
_chemical_name_systematic 'Diamminecadmium chloride'
_space_group_IT_number 35
_symmetry_cell_setting orthorhombic
_symmetry_Int_Tables_number 35
_symmetry_space_group_name_Hall 'C 2 -2'
_symmetry_space_group_name_H-M 'C m m 2'
_cell_angle_alpha 90
_cell_angle_beta 90
_cell_angle_gamma 90
_cell_formula_units_Z 2
_cell_length_a 8.18
_cell_length_b 8.29
_cell_length_c 3.96
_cell_volume 268.5
_exptl_crystal_density_meas 2.68
_cod_original_formula_sum 'H6 Cd Cl2 N2'
_cod_database_code 1010008
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
-x,-y,z
-x,y,z
x,-y,z
1/2+x,1/2+y,z
1/2-x,1/2-y,z
1/2-x,1/2+y,z
1/2+x,1/2-y,z
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_symmetry_multiplicity
_atom_site_Wyckoff_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
_atom_site_attached_hydrogens
_atom_site_calc_flag
Cd1 Cd2+ 2 a 0. 0. 0. 1. 0 d
Cl1 Cl1- 4 d 0.226(5) 0. 0.50(5) 1. 0 d
N1 N3- 4 e 0. 0.25 0. 1. 3 d
loop_
_atom_type_symbol
_atom_type_oxidation_number
Cd2+ 2.000
Cl1- -1.000
N3- -3.000
H1+ 1.000
|
1010009.cif | #------------------------------------------------------------------------------
#$Date: 2016-02-14 16:26:36 +0200 (Sun, 14 Feb 2016) $
#$Revision: 176435 $
#$URL: svn://www.crystallography.net/cod/cif/1/01/00/1010009.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_1010009
loop_
_publ_author_name
'MacGillavry, C H'
'Bijvoet, J M'
_publ_section_title
;
Die Kristallstruktur der Cadmium- und Quecksilber- Diammin-Dihalogenide
;
_journal_coden_ASTM ZEKGAX
_journal_name_full
;
Zeitschrift fuer Kristallographie, Kristallgeometrie, Kristallphysik,
Kristallchemie (-144,1977)
;
_journal_page_first 231
_journal_page_last 245
_journal_volume 94
_journal_year 1936
_chemical_formula_structural 'Cd (N H3)2 Cl2'
_chemical_formula_sum 'Cd Cl2 H6 N2'
_chemical_name_systematic 'Diamminecadmium chloride'
_space_group_IT_number 65
_symmetry_cell_setting orthorhombic
_symmetry_Int_Tables_number 65
_symmetry_space_group_name_Hall '-C 2 2'
_symmetry_space_group_name_H-M 'C m m m'
_cell_angle_alpha 90
_cell_angle_beta 90
_cell_angle_gamma 90
_cell_formula_units_Z 2
_cell_length_a 8.18
_cell_length_b 8.29
_cell_length_c 3.96
_cell_volume 268.5
_exptl_crystal_density_meas 2.68
_cod_original_formula_sum 'H6 Cd Cl2 N2'
_cod_database_code 1010009
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
-x,-y,z
x,-y,-z
-x,y,-z
-x,-y,-z
x,y,-z
-x,y,z
x,-y,z
1/2+x,1/2+y,z
1/2-x,1/2-y,z
1/2+x,1/2-y,-z
1/2-x,1/2+y,-z
1/2-x,1/2-y,-z
1/2+x,1/2+y,-z
1/2-x,1/2+y,z
1/2+x,1/2-y,z
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_symmetry_multiplicity
_atom_site_Wyckoff_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
_atom_site_attached_hydrogens
_atom_site_calc_flag
Cd1 Cd2+ 2 a 0. 0. 0. 1. 0 d
Cl1 Cl1- 4 h 0.226(5) 0. 0.5 1. 0 d
N1 N3- 4 i 0. 0.25 0. 1. 3 d
H1 H1+ 16 r -1. -1. -1. 0.75 0 dum
loop_
_atom_type_symbol
_atom_type_oxidation_number
Cd2+ 2.000
Cl1- -1.000
N3- -3.000
H1+ 1.000
|
1010010.cif | #------------------------------------------------------------------------------
#$Date: 2016-02-14 16:26:36 +0200 (Sun, 14 Feb 2016) $
#$Revision: 176435 $
#$URL: svn://www.crystallography.net/cod/cif/1/01/00/1010010.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_1010010
loop_
_publ_author_name
'MacGillavry, C H'
'Bijvoet, J M'
_publ_section_title
;
Die Kristallstruktur der Cadmium- und Quecksilber- Diammin-Dihalogenide
;
_journal_coden_ASTM ZEKGAX
_journal_name_full
;
Zeitschrift fuer Kristallographie, Kristallgeometrie, Kristallphysik,
Kristallchemie (-144,1977)
;
_journal_page_first 231
_journal_page_last 245
_journal_volume 94
_journal_year 1936
_chemical_formula_structural 'Cd (N H3)2 Br2'
_chemical_formula_sum 'Br2 Cd H6 N2'
_chemical_name_systematic 'Diamminecadmium bromide'
_space_group_IT_number 35
_symmetry_cell_setting orthorhombic
_symmetry_Int_Tables_number 35
_symmetry_space_group_name_Hall 'C 2 -2'
_symmetry_space_group_name_H-M 'C m m 2'
_cell_angle_alpha 90
_cell_angle_beta 90
_cell_angle_gamma 90
_cell_formula_units_Z 2
_cell_length_a 8.55
_cell_length_b 8.55
_cell_length_c 4.13
_cell_volume 301.9
_cod_original_formula_sum 'H6 Br2 Cd N2'
_cod_database_code 1010010
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
-x,-y,z
-x,y,z
x,-y,z
1/2+x,1/2+y,z
1/2-x,1/2-y,z
1/2-x,1/2+y,z
1/2+x,1/2-y,z
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_symmetry_multiplicity
_atom_site_Wyckoff_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
_atom_site_attached_hydrogens
_atom_site_calc_flag
Cd1 Cd2+ 2 a 0. 0. 0. 1. 0 d
Br1 Br1- 4 d 0.233(5) 0. 0.5 1. 0 d
N1 N3- 4 e 0. 0.25 0. 1. 3 d
loop_
_atom_type_symbol
_atom_type_oxidation_number
Cd2+ 2.000
Br1- -1.000
N3- -3.000
H1+ 1.000
|
1010011.cif | #------------------------------------------------------------------------------
#$Date: 2016-02-14 16:26:36 +0200 (Sun, 14 Feb 2016) $
#$Revision: 176435 $
#$URL: svn://www.crystallography.net/cod/cif/1/01/00/1010011.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_1010011
loop_
_publ_author_name
'MacGillavry, C H'
'Bijvoet, J M'
_publ_section_title
;
Die Kristallstruktur der Cadmium- und Quecksilber- Diammin-Dihalogenide
;
_journal_coden_ASTM ZEKGAX
_journal_name_full
;
Zeitschrift fuer Kristallographie, Kristallgeometrie, Kristallphysik,
Kristallchemie (-144,1977)
;
_journal_page_first 231
_journal_page_last 245
_journal_volume 94
_journal_year 1936
_chemical_formula_structural 'Cd (N H3)2 Br2'
_chemical_formula_sum 'Br2 Cd H6 N2'
_chemical_name_systematic 'Diamminecadmium bromide'
_space_group_IT_number 65
_symmetry_cell_setting orthorhombic
_symmetry_Int_Tables_number 65
_symmetry_space_group_name_Hall '-C 2 2'
_symmetry_space_group_name_H-M 'C m m m'
_cell_angle_alpha 90
_cell_angle_beta 90
_cell_angle_gamma 90
_cell_formula_units_Z 2
_cell_length_a 8.55
_cell_length_b 8.55
_cell_length_c 4.13
_cell_volume 301.9
_cod_original_formula_sum 'H6 Br2 Cd N2'
_cod_database_code 1010011
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
-x,-y,z
x,-y,-z
-x,y,-z
-x,-y,-z
x,y,-z
-x,y,z
x,-y,z
1/2+x,1/2+y,z
1/2-x,1/2-y,z
1/2+x,1/2-y,-z
1/2-x,1/2+y,-z
1/2-x,1/2-y,-z
1/2+x,1/2+y,-z
1/2-x,1/2+y,z
1/2+x,1/2-y,z
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_symmetry_multiplicity
_atom_site_Wyckoff_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
_atom_site_attached_hydrogens
_atom_site_calc_flag
Cd1 Cd2+ 2 a 0. 0. 0. 1. 0 d
Br1 Br1- 4 h 0.233(5) 0. 0.5 1. 0 d
N1 N3- 4 i 0. 0.25 0. 1. 3 d
H1 H1+ 16 r -1. -1. -1. 0.75 0 dum
loop_
_atom_type_symbol
_atom_type_oxidation_number
Cd2+ 2.000
Br1- -1.000
N3- -3.000
H1+ 1.000
|
1010012.cif | #------------------------------------------------------------------------------
#$Date: 2016-02-14 16:26:36 +0200 (Sun, 14 Feb 2016) $
#$Revision: 176435 $
#$URL: svn://www.crystallography.net/cod/cif/1/01/00/1010012.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_1010012
loop_
_publ_author_name
'MacGillavry, C H'
'Bijvoet, J M'
_publ_section_title
;
Die Kristallstruktur der Cadmium- und Quecksilber- Diammin-Dihalogenide
;
_journal_coden_ASTM ZEKGAX
_journal_name_full
;
Zeitschrift fuer Kristallographie, Kristallgeometrie, Kristallphysik,
Kristallchemie (-144,1977)
;
_journal_page_first 231
_journal_page_last 245
_journal_volume 94
_journal_year 1936
_chemical_formula_structural 'Hg (N H3)2 Cl2'
_chemical_formula_sum 'Cl2 H6 Hg N2'
_chemical_name_systematic 'Diamminemercury chloride'
_space_group_IT_number 65
_symmetry_cell_setting orthorhombic
_symmetry_Int_Tables_number 65
_symmetry_space_group_name_Hall '-C 2 2'
_symmetry_space_group_name_H-M 'C m m m'
_cell_angle_alpha 90
_cell_angle_beta 90
_cell_angle_gamma 90
_cell_formula_units_Z 2
_cell_length_a 8.12
_cell_length_b 8.12
_cell_length_c 4.06
_cell_volume 267.7
_cod_original_formula_sum 'H6 Cl2 Hg N2'
_cod_database_code 1010012
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
-x,-y,z
x,-y,-z
-x,y,-z
-x,-y,-z
x,y,-z
-x,y,z
x,-y,z
1/2+x,1/2+y,z
1/2-x,1/2-y,z
1/2+x,1/2-y,-z
1/2-x,1/2+y,-z
1/2-x,1/2-y,-z
1/2+x,1/2+y,-z
1/2-x,1/2+y,z
1/2+x,1/2-y,z
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_symmetry_multiplicity
_atom_site_Wyckoff_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
_atom_site_attached_hydrogens
_atom_site_calc_flag
Hg1 Hg2+ 2 a 0. 0. 0. 1. 0 d
Cl1 Cl1- 4 h 0.25 0. 0.5 1. 0 d
N1 N3- 4 i 0. 0.25 0. 1. 3 d
H1 H1+ 16 r -1. -1. -1. 0.75 0 dum
loop_
_atom_type_symbol
_atom_type_oxidation_number
Hg2+ 2.000
Cl1- -1.000
N3- -3.000
H1+ 1.000
|
1010013.cif | #------------------------------------------------------------------------------
#$Date: 2023-04-06 15:31:51 +0300 (Thu, 06 Apr 2023) $
#$Revision: 282478 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/01/00/1010013.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_1010013
loop_
_publ_author_name
'Harmsen, E. J.'
_publ_section_title
;
The crystal structure of NH~4~HgCl~3~
;
_journal_coden_ASTM ZEKGAX
_journal_issue 1-6
_journal_name_full
;
Zeitschrift f\"ur Kristallographie - Crystalline Materials
;
_journal_page_first 208
_journal_page_last 211
_journal_paper_doi 10.1524/zkri.1939.100.1.208
_journal_volume 100
_journal_year 1939
_chemical_formula_structural 'N H4 Hg Cl3'
_chemical_formula_sum 'Cl3 H4 Hg N'
_chemical_name_systematic 'Ammonium mercury trichloride'
_space_group_IT_number 81
_symmetry_cell_setting tetragonal
_symmetry_Int_Tables_number 81
_symmetry_space_group_name_Hall 'P -4'
_symmetry_space_group_name_H-M 'P -4'
_cell_angle_alpha 90
_cell_angle_beta 90
_cell_angle_gamma 90
_cell_formula_units_Z 1
_cell_length_a 4.19(2)
_cell_length_b 4.19(2)
_cell_length_c 7.94(3)
_cell_volume 139.4
_database_code_amcsd 0016946
_exptl_crystal_density_diffrn 3.823
_exptl_crystal_density_meas 3.96
_cod_original_formula_sum 'H4 Cl3 Hg N'
_cod_database_code 1010013
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
-x,-y,z
y,-x,-z
-y,x,-z
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_symmetry_multiplicity
_atom_site_Wyckoff_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
_atom_site_attached_hydrogens
_atom_site_calc_flag
Hg1 Hg2+ 1 a 0. 0. 0. 1. 0 d
Cl1 Cl1- 1 c 0.5 0.5 0. 1. 0 d
Cl2 Cl1- 2 e 0. 0. 0.2944 1. 0 d
N1 N3- 1 d 0.5 0.5 0.5 1. 4 d
H1 H1+ 4 h -1. -1. -1. 1. 0 dum
loop_
_atom_type_symbol
_atom_type_oxidation_number
Hg2+ 2.000
Cl1- -1.000
N3- -3.000
H1+ 1.000
loop_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 AMCSD 0016946
|
1010014.cif | #------------------------------------------------------------------------------
#$Date: 2023-04-06 15:31:51 +0300 (Thu, 06 Apr 2023) $
#$Revision: 282478 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/01/00/1010014.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_1010014
loop_
_publ_author_name
'Barnes, W. H.'
'Wendling, A. V.'
_publ_section_title
;
The structure of rubidium dithionate Rb~2~S~2~O~6~
;
_journal_coden_ASTM ZEKGAX
_journal_issue 1-6
_journal_name_full
;
Zeitschrift f\"ur Kristallographie - Crystalline Materials
;
_journal_page_first 153
_journal_page_last 180
_journal_paper_doi 10.1524/zkri.1938.99.1.153
_journal_volume 99
_journal_year 1938
_chemical_formula_structural 'Rb2 S2 O6'
_chemical_formula_sum 'O6 Rb2 S2'
_chemical_name_systematic 'Rubidium dithionate'
_space_group_IT_number 150
_symmetry_cell_setting trigonal
_symmetry_Int_Tables_number 150
_symmetry_space_group_name_Hall 'P 3 2"'
_symmetry_space_group_name_H-M 'P 3 2 1'
_cell_angle_alpha 90
_cell_angle_beta 90
_cell_angle_gamma 120
_cell_formula_units_Z 3
_cell_length_a 10.02
_cell_length_b 10.02
_cell_length_c 6.35
_cell_volume 552.1
_database_code_amcsd 0016947
_cod_database_code 1010014
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
-y,x-y,z
y-x,-x,z
y,x,-z
-x,y-x,-z
x-y,-y,-z
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_symmetry_multiplicity
_atom_site_Wyckoff_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 S5+ 2 c 0. 0. 0.165 1. 0 d
S2 S5+ 2 d 0.3333 0.6667 0.25 1. 0 d
S3 S5+ 2 d 0.3333 0.6667 0.58 1. 0 d
Rb1 Rb1+ 3 e 0.375 0.375 0. 1. 0 d
Rb2 Rb1+ 3 f 0.712 0.712 0.5 1. 0 d
O1 O2- 6 g 0.16 0.12 0.225 1. 0 d
O2 O2- 6 g 0.532 0.349 0.36 1. 0 d
O3 O2- 6 g 0.509 0.209 0.81 1. 0 d
loop_
_atom_type_symbol
_atom_type_oxidation_number
S5+ 5.000
Rb1+ 1.000
O2- -2.000
loop_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 AMCSD 0016947
|
1010015.cif | #------------------------------------------------------------------------------
#$Date: 2023-04-06 15:31:51 +0300 (Thu, 06 Apr 2023) $
#$Revision: 282478 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/01/00/1010015.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_1010015
loop_
_publ_author_name
'Ssu-Mien Fang'
_publ_section_title
;
The crystal structure of sodium metaborate Na~3~B~3~O~6~
;
_journal_coden_ASTM ZEKGAX
_journal_issue 1-6
_journal_name_full
;
Zeitschrift f\"ur Kristallographie - Crystalline Materials
;
_journal_page_first 1
_journal_page_last 8
_journal_paper_doi 10.1524/zkri.1938.99.1.1
_journal_volume 99
_journal_year 1938
_chemical_formula_structural 'Na3 B3 O6'
_chemical_formula_sum 'B3 Na3 O6'
_chemical_name_systematic 'Sodium metaborate'
_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 111.48
_cell_angle_beta 111.48
_cell_angle_gamma 111.48
_cell_formula_units_Z 2
_cell_length_a 7.22(1)
_cell_length_b 7.22(1)
_cell_length_c 7.22(1)
_cell_volume 266.0
_database_code_amcsd 0016948
_exptl_crystal_density_diffrn 2.464
_exptl_crystal_density_meas 2.46(0)
_cod_original_sg_symbol_H-M 'R -3 c R'
_cod_database_code 1010015
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
Na1 Na1+ 6 e 0.696(3) -0.196 0.25 1. 0 d
B1 B3+ 6 e 0.362(6) 0.138 0.25 1. 0 d
O1 O2- 6 e 0.479(6) 0.021 0.25 1. 0 d
O2 O2- 6 e 0.138(6) 0.362 0.25 1. 0 d
loop_
_atom_type_symbol
_atom_type_oxidation_number
Na1+ 1.000
B3+ 3.000
O2- -2.000
loop_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 AMCSD 0016948
|
1010016.cif | #------------------------------------------------------------------------------
#$Date: 2016-12-06 11:22:58 +0200 (Tue, 06 Dec 2016) $
#$Revision: 188972 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/01/00/1010016.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_1010016
loop_
_publ_author_name
'Hazlewood, E. A.'
_publ_section_title
;
A Determination of the Oxygen Parameters for NaIO~4~
;
_journal_coden_ASTM ZEKGAX
_journal_issue 1-6
_journal_name_full
;
Zeitschrift f\"ur Kristallographie - Crystalline Materials
;
_journal_page_first 439
_journal_page_last 446
_journal_paper_doi 10.1524/zkri.1938.98.1.439
_journal_volume 98
_journal_year 1938
_chemical_formula_structural 'Na I O4'
_chemical_formula_sum 'I Na O4'
_chemical_name_systematic 'Sodium iodate(VII)'
_space_group_IT_number 88
_symmetry_cell_setting tetragonal
_symmetry_space_group_name_Hall 'I 4bw -1bw'
_symmetry_space_group_name_H-M 'I 41/a :1'
_cell_angle_alpha 90
_cell_angle_beta 90
_cell_angle_gamma 90
_cell_formula_units_Z 4
_cell_length_a 5.3222(4)
_cell_length_b 5.3222
_cell_length_c 11.93
_cell_volume 337.9
_cod_depositor_comments
;
Switching the coordinates of atoms 'I1' and 'Na1' after consulting the
original publication.
Antanas Vaitkus,
2016-12-06
;
_cod_original_sg_symbol_H-M 'I 41/a S'
_cod_database_code 1010016
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
-x,-y,z
x,1/2+y,1/4-z
-x,1/2-y,1/4-z
-y,x,-z
y,-x,-z
-y,1/2+x,1/4+z
y,1/2-x,1/4+z
1/2+x,1/2+y,1/2+z
1/2-x,1/2-y,1/2+z
1/2+x,y,3/4-z
1/2-x,-y,3/4-z
1/2-y,1/2+x,1/2-z
1/2+y,1/2-x,1/2-z
1/2-y,x,3/4+z
1/2+y,-x,3/4+z
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_symmetry_multiplicity
_atom_site_Wyckoff_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
_atom_site_attached_hydrogens
_atom_site_calc_flag
I1 I7+ 4 a 0. 0. 0. 1. 0 d
Na1 Na1+ 4 b 0. 0. 0.5 1. 0 d
O1 O2- 16 f 0.22 0.159 0.089(5) 1. 0 d
loop_
_atom_type_symbol
_atom_type_oxidation_number
Na1+ 1.000
I7+ 7.000
O2- -2.000
|
1010017.cif | #------------------------------------------------------------------------------
#$Date: 2017-09-01 22:24:02 +0300 (Fri, 01 Sep 2017) $
#$Revision: 200083 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/01/00/1010017.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_1010017
loop_
_publ_author_name
'Beevers, C. A.'
'Ross, M. A. S.'
_publ_section_title
;
The crystal structure of "\b alumina" Na~2~O · 11(Al~2~O~3~)
;
_journal_coden_ASTM ZEKGAX
_journal_issue 1-6
_journal_name_full
;
Zeitschrift fuer Kristallographie, Kristallgeometrie, Kristallphysik,
Kristallchemie (-144,1977)
;
_journal_page_first 59
_journal_page_last 66
_journal_paper_doi 10.1524/zkri.1937.97.1.59
_journal_volume 97
_journal_year 1937
_chemical_formula_structural 'Na Al11 O17'
_chemical_formula_sum 'Al11 Na O17'
_chemical_name_systematic 'Sodium 11-aluminium 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 5.584
_cell_length_b 5.584
_cell_length_c 22.45
_cell_volume 606.2
_cod_database_code 1010017
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 d 0.6667 0.3333 0.25 1. 0 d
Al1 Al3+ 2 a 0. 0. 0. 1. 0 d
Al2 Al3+ 4 f 0.3333 0.6667 0.022 1. 0 d
Al3 Al3+ 12 k 0.3333 0.1667 0.106 1. 0 d
Al4 Al3+ 4 f 0.3333 0.6667 0.178 1. 0 d
O1 O2- 12 k 0.1667 0.3333 0.05 1. 0 d
O2 O2- 4 f 0.6667 0.3333 0.05 1. 0 d
O3 O2- 4 e 0. 0. 0.144 1. 0 d
O4 O2- 12 k 0.5 0.5 0.144 1. 0 d
O5 O2- 2 c 0.3333 0.6667 0.25 1. 0 d
loop_
_atom_type_symbol
_atom_type_oxidation_number
Na1+ 1.000
Al3+ 3.000
O2- -2.000
|
1010018.cif | #------------------------------------------------------------------------------
#$Date: 2017-09-11 16:25:09 +0300 (Mon, 11 Sep 2017) $
#$Revision: 200452 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/01/00/1010018.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_1010018
loop_
_publ_author_name
'Brasseur, H'
'de Rassenfosse, A'
_publ_section_title
;
The crystal structure of hydrated potassium chlorostannite
;
_journal_coden_ASTM ZEKGAX
_journal_name_full
;
Zeitschrift fuer Kristallographie, Kristallgeometrie, Kristallphysik,
Kristallchemie (-144,1977)
;
_journal_page_first 389
_journal_page_last 395
_journal_volume 101
_journal_year 1939
_chemical_formula_structural 'K2 Sn Cl4 H2 O'
_chemical_formula_sum 'Cl4 H2 K2 O Sn'
_chemical_name_systematic 'Dipotassium tin chloride hydrate'
_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 8.21
_cell_length_b 12.05
_cell_length_c 9.1
_cell_volume 900.3
_exptl_crystal_density_meas 2.58
_cod_original_formula_sum 'H2 Cl4 K2 O Sn'
_cod_database_code 1010018
_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
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
Sn1 Sn2+ 4 a 0. 0. 0. 1. 0 d
Cl1 Cl1- 8 d 0.12 0.25 -0.033 1. 0 d
Cl2 Cl1- 4 c 0.21 -0.05 0.25 1. 0 d
Cl3 Cl1- 4 c 0.21 -0.05 0.75 1. 0 d
K1 K1+ 4 c 0.34 0.2 0.25 1. 0 d
K2 K1+ 4 c 0.4 0.175 0.75 1. 0 d
O1 O2- 4 b 0.5 0. 0. 1. 2 d
loop_
_atom_type_symbol
_atom_type_oxidation_number
Sn2+ 2.000
Cl1- -1.000
K1+ 1.000
O2- -2.000
|
1010019.cif | #------------------------------------------------------------------------------
#$Date: 2015-01-27 21:58:39 +0200 (Tue, 27 Jan 2015) $
#$Revision: 130149 $
#$URL: svn://www.crystallography.net/cod/cif/1/01/00/1010019.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_1010019
loop_
_publ_author_name
'Kamermans, M A'
_publ_section_title 'The crystal structure of Sr Br~2~'
_journal_coden_ASTM ZEKGAX
_journal_name_full
;
Zeitschrift fuer Kristallographie, Kristallgeometrie, Kristallphysik,
Kristallchemie (-144,1977)
;
_journal_page_first 406
_journal_page_last 411
_journal_volume 101
_journal_year 1939
_chemical_formula_structural 'Sr Br2'
_chemical_formula_sum 'Br2 Sr'
_chemical_name_systematic 'Strontium bromide'
_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 9.2
_cell_length_b 11.42
_cell_length_c 4.3
_cell_volume 451.8
_exptl_crystal_density_meas 3.8
_cod_database_code 1010019
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
Br1 Br1- 4 c 0.1194 0.1028 0.25 1. 0 d
Br2 Br1- 4 c -0.1583 0.6139 0.25 1. 0 d
Sr1 Sr2+ 4 c 0.1083 -0.1889 0.25 1. 0 d
loop_
_atom_type_symbol
_atom_type_oxidation_number
Br1- -1.000
Sr2+ 2.000
|
1010020.cif | #------------------------------------------------------------------------------
#$Date: 2016-02-14 16:26:36 +0200 (Sun, 14 Feb 2016) $
#$Revision: 176435 $
#$URL: svn://www.crystallography.net/cod/cif/1/01/00/1010020.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_1010020
loop_
_publ_author_name
'Sillen, L G'
'Aurivillius, B'
_publ_section_title 'Oxide phases with a defect oxygen lattice'
_journal_coden_ASTM ZEKGAX
_journal_name_full
;
Zeitschrift fuer Kristallographie, Kristallgeometrie, Kristallphysik,
Kristallchemie (-144,1977)
;
_journal_page_first 483
_journal_page_last 495
_journal_volume 101
_journal_year 1939
_chemical_formula_structural 'Pb0.33 Bi0.67 O1.33'
_chemical_formula_sum 'Bi0.67 O1.33 Pb0.33'
_chemical_name_systematic 'Lead bismuth oxide (.3/.7/1.3)'
_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 4.05
_cell_length_b 4.05
_cell_length_c 4.9
_cell_volume 80.4
_exptl_crystal_density_meas 9.33
_cod_original_sg_symbol_H-M 'P 4/n m m S'
_cod_original_formula_sum 'Bi.67 O1.33 Pb.33'
_cod_database_code 1010020
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
Pb1 Pb2+ 2 c 0. 0.5 0.22 0.33 0 d
Bi1 Bi3+ 2 c 0. 0.5 0.22 0.67 0 d
O1 O2- 2 a 0. 0. 0. 0.67 0 d
O2 O2- 2 c 0. 0.5 0.66 0.67 0 d
loop_
_atom_type_symbol
_atom_type_oxidation_number
Pb2+ 2.000
Bi3+ 3.000
O2- -2.000
|
1010021.cif | #------------------------------------------------------------------------------
#$Date: 2016-02-14 16:26:36 +0200 (Sun, 14 Feb 2016) $
#$Revision: 176435 $
#$URL: svn://www.crystallography.net/cod/cif/1/01/00/1010021.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_1010021
loop_
_publ_author_name
'Sillen, L G'
'Aurivillius, B'
_publ_section_title 'Oxide phases with a defect oxygen lattice'
_journal_coden_ASTM ZEKGAX
_journal_name_full
;
Zeitschrift fuer Kristallographie, Kristallgeometrie, Kristallphysik,
Kristallchemie (-144,1977)
;
_journal_page_first 483
_journal_page_last 495
_journal_volume 101
_journal_year 1939
_chemical_formula_structural 'Pb0.5 Bi0.5 O1.33'
_chemical_formula_sum 'Bi0.5 O1.33 Pb0.5'
_chemical_name_systematic 'Lead bismuth oxide (.5/.5/1.3)'
_space_group_IT_number 129
_symmetry_cell_setting tetragonal
_symmetry_space_group_name_Hall 'P 4ab 2ab -1ab'
_symmetry_space_group_name_H-M 'P 4/n m m :1'
_cell_angle_alpha 90
_cell_angle_beta 90
_cell_angle_gamma 90
_cell_formula_units_Z 2
_cell_length_a 3.98
_cell_length_b 3.98
_cell_length_c 5.15
_cell_volume 81.6
_exptl_crystal_density_meas 9.29
_cod_original_sg_symbol_H-M 'P 4/n m m S'
_cod_original_formula_sum 'Bi.5 O1.33 Pb.5'
_cod_database_code 1010021
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
Pb1 Pb0 2 c 0. 0.5 0.21 0.5 0 d
Bi1 Bi0 2 c 0. 0.5 0.21 0.5 0 d
O1 O0 2 a 0. 0. 0. 0.67 0 d
O2 O0 2 c 0. 0.5 0.66 0.67 0 d
loop_
_atom_type_symbol
_atom_type_oxidation_number
Pb0 0.000
Bi0 0.000
O0 0.000
|
1010022.cif | #------------------------------------------------------------------------------
#$Date: 2016-02-14 16:26:36 +0200 (Sun, 14 Feb 2016) $
#$Revision: 176435 $
#$URL: svn://www.crystallography.net/cod/cif/1/01/00/1010022.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_1010022
loop_
_publ_author_name
'Sillen, L G'
'Aurivillius, B'
_publ_section_title 'Oxide phases with a defect oxygen lattice'
_journal_coden_ASTM ZEKGAX
_journal_name_full
;
Zeitschrift fuer Kristallographie, Kristallgeometrie, Kristallphysik,
Kristallchemie (-144,1977)
;
_journal_page_first 483
_journal_page_last 495
_journal_volume 101
_journal_year 1939
_chemical_formula_structural 'Sr0.78 Bi2.22 O4'
_chemical_formula_sum 'Bi2.22 O4 Sr0.78'
_chemical_name_systematic 'Strontium bismuth oxide (.8/2.2/4)'
_symmetry_cell_setting trigonal
_symmetry_Int_Tables_number 166
_symmetry_space_group_name_H-M 'R -3 m HR'
_cell_angle_alpha 90
_cell_angle_beta 90
_cell_angle_gamma 120
_cell_formula_units_Z 3
_cell_length_a 3.97
_cell_length_b 3.97
_cell_length_c 28.59
_cell_volume 390.2
_cod_original_formula_sum 'Bi2.22 O4 Sr.78'
_cod_database_code 1010022
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
-y,x-y,z
y-x,-x,z
-y,-x,z
x,x-y,z
y-x,y,z
-x,-y,-z
y,y-x,-z
x-y,x,-z
y,x,-z
-x,y-x,-z
x-y,-y,-z
1/3+x,2/3+y,1/3+z
2/3+x,1/3+y,2/3+z
1/3-y,2/3+x-y,1/3+z
2/3-y,1/3+x-y,2/3+z
1/3-x+y,2/3-x,1/3+z
2/3-x+y,1/3-x,2/3+z
1/3-y,2/3-x,1/3+z
2/3-y,1/3-x,2/3+z
1/3+x,2/3+x-y,1/3+z
2/3+x,1/3+x-y,2/3+z
1/3-x+y,2/3+y,1/3+z
2/3-x+y,1/3+y,2/3+z
1/3-x,2/3-y,1/3-z
2/3-x,1/3-y,2/3-z
1/3+y,2/3-x+y,1/3-z
2/3+y,1/3-x+y,2/3-z
1/3+x-y,2/3+x,1/3-z
2/3+x-y,1/3+x,2/3-z
1/3+y,2/3+x,1/3-z
2/3+y,1/3+x,2/3-z
1/3-x,2/3-x+y,1/3-z
2/3-x,1/3-x+y,2/3-z
1/3+x-y,2/3-y,1/3-z
2/3+x-y,1/3-y,2/3-z
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_symmetry_multiplicity
_atom_site_Wyckoff_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
_atom_site_attached_hydrogens
_atom_site_calc_flag
Sr1 Sr0 3 a 0. 0. 0. 0.78 0 d
Bi1 Bi0 3 a 0. 0. 0. 0.22 0 d
Bi2 Bi0 6 c 0. 0. 0.226 1. 0 d
O1 O0 6 c 0. 0. 0.135 0.67 0 d
O2 O0 6 c 0. 0. 0.308 0.67 0 d
O3 O0 6 c 0. 0. 0.413 0.67 0 d
loop_
_atom_type_symbol
_atom_type_oxidation_number
Sr0 0.000
Bi0 0.000
O0 0.000
|
1010023.cif | #------------------------------------------------------------------------------
#$Date: 2015-01-27 21:58:39 +0200 (Tue, 27 Jan 2015) $
#$Revision: 130149 $
#$URL: svn://www.crystallography.net/cod/cif/1/01/00/1010023.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_1010023
loop_
_publ_author_name
'Miller, J J'
_publ_section_title
;
The crystal structure of anhydrous sodium chromate, Na~2~ Cr O~4~
;
_journal_coden_ASTM ZEKGAX
_journal_name_full
;
Zeitschrift fuer Kristallographie, Kristallgeometrie, Kristallphysik,
Kristallchemie (-144,1977)
;
_journal_page_first 131
_journal_page_last 136
_journal_volume 94
_journal_year 1936
_chemical_formula_structural 'Na2 Cr O4'
_chemical_formula_sum 'Cr Na2 O4'
_chemical_name_systematic 'Sodium chromate'
_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 5.91
_cell_length_b 9.23
_cell_length_c 7.2
_cell_volume 392.8
_exptl_crystal_density_meas 2.73
_cod_database_code 1010023
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
Na1 Na1+ 4 d 0.25 0.45 0.25 1. 0 d
Na2 Na1+ 4 c -0.25 0.25 0. 1. 0 d
Cr1 Cr6+ 4 d 0.25 0.0972 0.25 1. 0 d
O1 O2- 8 e 0.0278 0.2 0.25 1. 0 d
O2 O2- 8 e 0.25 0. 0.0694 1. 0 d
loop_
_atom_type_symbol
_atom_type_oxidation_number
Na1+ 1.000
Cr6+ 6.000
O2- -2.000
|
1010024.cif | #------------------------------------------------------------------------------
#$Date: 2016-02-14 16:26:36 +0200 (Sun, 14 Feb 2016) $
#$Revision: 176435 $
#$URL: svn://www.crystallography.net/cod/cif/1/01/00/1010024.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_1010024
loop_
_publ_author_name
'Yue, S H'
'Beevers, C A'
_publ_section_title
;
The crystal structure of zinc bromate hexahydrate Zn (Br O~3~)~2~ (H~2~
O)~6~
;
_journal_coden_ASTM ZEKGAX
_journal_name_full
;
Zeitschrift fuer Kristallographie, Kristallgeometrie, Kristallphysik,
Kristallchemie (-144,1977)
;
_journal_page_first 426
_journal_page_last 434
_journal_volume 95
_journal_year 1936
_chemical_formula_structural 'Zn (Br O3)2 (H2 O)6'
_chemical_formula_sum 'Br2 H12 O12 Zn'
_chemical_name_systematic 'Zinc bromate hexahydrate'
_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 10.316(1)
_cell_length_b 10.316
_cell_length_c 10.316
_cell_volume 1097.8
_exptl_crystal_density_meas 2.51
_cod_original_formula_sum 'H12 Br2 O12 Zn'
_cod_database_code 1010024
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
Zn1 Zn2+ 4 a 0. 0. 0. 1. 0 d
Br1 Br5+ 8 c 0.259(3) 0.259 0.259 1. 0 d
O1 O2- 24 d 0.195(5) 0.050(5) 0.965(5) 1. 2 d
O2 O2- 24 d 0.190(5) 0.145(5) 0.330(5) 1. 0 d
loop_
_atom_type_symbol
_atom_type_oxidation_number
Zn2+ 2.000
Br5+ 5.000
O2- -2.000
H1+ 1.000
|
1010025.cif | #------------------------------------------------------------------------------
#$Date: 2018-06-13 05:01:30 +0300 (Wed, 13 Jun 2018) $
#$Revision: 208306 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/01/00/1010025.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_1010025
loop_
_publ_author_name
'Buerger, M J'
_publ_section_title
;
The Symmetry and Crystal Structure of the Minerals of the Arsenopyrite
Group.
;
_journal_coden_ASTM ZEKGAX
_journal_name_full
;
Zeitschrift fuer Kristallographie, Kristallgeometrie, Kristallphysik,
Kristallchemie (-144,1977)
;
_journal_page_first 83
_journal_page_last 113
_journal_volume 95
_journal_year 1936
_chemical_formula_structural 'Fe As S'
_chemical_formula_sum 'As Fe S'
_chemical_name_systematic 'Iron arsenide sulfide (1/1/1)'
_space_group_crystal_system monoclinic
_space_group_IT_number 14
_space_group_name_Hall '-P 2ybc (x+1/2*z,y,1/2*z)'
_space_group_name_H-M_alt 'B 1 21/d 1'
_cell_angle_alpha 90
_cell_angle_beta 90
_cell_angle_gamma 90
_cell_formula_units_Z 8
_cell_length_a 9.51
_cell_length_b 5.65
_cell_length_c 6.42
_cell_volume 345.0
_cod_depositor_comments
;
Updating space group information.
2018-06-13,
Antanas Vaitkus
;
_cod_database_code 1010025
loop_
_space_group_symop_id
_space_group_symop_operation_xyz
1 x,y,z
2 -x,-y,-z
3 1/4-x,1/2+y,1/4-z
4 3/4+x,1/2-y,3/4+z
5 1/2+x,y,1/2+z
6 1/2-x,-y,1/2-z
7 3/4-x,1/2+y,3/4-z
8 1/4+x,1/2-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
Fe1 Fe2+ 8 ? 0. 0. 0.275 1. 0 d
As1 As0 8 ? 0.147 0.128 0. 1. 0 d
S1 S2- 8 ? 0.167 0.132 0.5 1. 0 d
loop_
_atom_type_symbol
_atom_type_oxidation_number
Fe2+ 2.000
As0 0.000
S2- -2.000
|
1010026.cif | #------------------------------------------------------------------------------
#$Date: 2023-03-26 11:09:57 +0300 (Sun, 26 Mar 2023) $
#$Revision: 282068 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/01/00/1010026.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_1010026
loop_
_publ_author_name
'Posnjak, E'
'Barth, T F W'
_publ_section_title
;
Notes on some structures of the Ilmenite type
;
_journal_coden_ASTM ZEKGAX
_journal_name_full
;
Zeitschrift fuer Kristallographie, Kristallgeometrie, Kristallphysik,
Kristallchemie (-144,1977)
;
_journal_page_first 271
_journal_page_last 280
_journal_volume 88
_journal_year 1934
_chemical_formula_structural 'Ni Ti O3'
_chemical_formula_sum 'Ni O3 Ti'
_chemical_name_systematic 'Nickel titanium oxide'
_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 55.13
_cell_angle_beta 55.13
_cell_angle_gamma 55.13
_cell_formula_units_Z 2
_cell_length_a 5.45
_cell_length_b 5.45
_cell_length_c 5.45
_cell_volume 101.5
_database_code_amcsd 0010537
_exptl_crystal_density_diffrn 5.057
_cod_original_sg_symbol_H-M 'R -3 R'
_cod_database_code 1010026
_amcsd_formula_title NiTiO3
loop_
_space_group_symop_operation_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
Ni1 Ni2+ 2 c 0.353 0.353 0.353 1. 0 d
Ti1 Ti4+ 2 c 0.142 0.142 0.142 1. 0 d
O1 O2- 6 f 0.555 -0.055 0.25 1. 0 d
loop_
_atom_type_symbol
_atom_type_oxidation_number
Ni2+ 2.000
Ti4+ 4.000
O2- -2.000
loop_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 AMCSD 0010537
|
1010027.cif | #------------------------------------------------------------------------------
#$Date: 2023-03-26 11:09:57 +0300 (Sun, 26 Mar 2023) $
#$Revision: 282068 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/01/00/1010027.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_1010027
loop_
_publ_author_name
'Posnjak, E'
'Barth, T F W'
_publ_section_title
;
Notes on some structures of the Ilmenite type
;
_journal_coden_ASTM ZEKGAX
_journal_name_full
;
Zeitschrift fuer Kristallographie, Kristallgeometrie, Kristallphysik,
Kristallchemie (-144,1977)
;
_journal_page_first 271
_journal_page_last 280
_journal_volume 88
_journal_year 1934
_chemical_formula_structural 'Cd Ti O3'
_chemical_formula_sum 'Cd O3 Ti'
_chemical_name_systematic
;
Cadmium titanium oxide - low temperature modification
;
_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 53.6
_cell_angle_beta 53.6
_cell_angle_gamma 53.6
_cell_formula_units_Z 2
_cell_length_a 5.82
_cell_length_b 5.82
_cell_length_c 5.82
_cell_volume 118.5
_database_code_amcsd 0010538
_exptl_crystal_density_diffrn 5.836
_cod_original_sg_symbol_H-M 'R -3 R'
_cod_database_code 1010027
_amcsd_formula_title CdTiO3
loop_
_space_group_symop_operation_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
Cd1 Cd2+ 2 c 0.342 0.342 0.342 1. 0 d
Ti1 Ti4+ 2 c 0.156 0.156 0.156 1. 0 d
O1 O2- 6 f 0.54 -0.03 0.26 1. 0 d
loop_
_atom_type_symbol
_atom_type_oxidation_number
Cd2+ 2.000
Ti4+ 4.000
O2- -2.000
loop_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 AMCSD 0010538
|
1010028.cif | #------------------------------------------------------------------------------
#$Date: 2016-02-14 16:26:36 +0200 (Sun, 14 Feb 2016) $
#$Revision: 176435 $
#$URL: svn://www.crystallography.net/cod/cif/1/01/00/1010028.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_1010028
loop_
_publ_author_name
'Dickinson, B N'
_publ_section_title
;
The crystal structure of tetramminopalladous chloride Pd (N H~3~)~4~
Cl~2~ H~2~ O
;
_journal_coden_ASTM ZEKGAX
_journal_name_full
;
Zeitschrift fuer Kristallographie, Kristallgeometrie, Kristallphysik,
Kristallchemie (-144,1977)
;
_journal_page_first 281
_journal_page_last 297
_journal_volume 88
_journal_year 1934
_chemical_formula_structural 'Pd (N H3)4 Cl2 H2 O'
_chemical_formula_sum 'Cl2 H14 N4 O Pd'
_chemical_name_systematic 'Tetraamminepalladium chloride hydrate'
_space_group_IT_number 127
_symmetry_cell_setting tetragonal
_symmetry_Int_Tables_number 127
_symmetry_space_group_name_Hall '-P 4 2ab'
_symmetry_space_group_name_H-M 'P 4/m b m'
_cell_angle_alpha 90
_cell_angle_beta 90
_cell_angle_gamma 90
_cell_formula_units_Z 2
_cell_length_a 10.302(30)
_cell_length_b 10.302
_cell_length_c 4.34(2)
_cell_volume 460.6
_exptl_crystal_density_meas 1.93(10)
_cod_original_formula_sum 'H14 Cl2 N4 O Pd'
_cod_database_code 1010028
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
-x,-y,z
1/2+x,1/2-y,z
1/2-x,1/2+y,z
-y,x,z
y,-x,z
1/2+y,1/2+x,z
1/2-y,1/2-x,z
-x,-y,-z
x,y,-z
1/2-x,1/2+y,-z
1/2+x,1/2-y,-z
y,-x,-z
-y,x,-z
1/2-y,1/2-x,-z
1/2+y,1/2+x,-z
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_symmetry_multiplicity
_atom_site_Wyckoff_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
_atom_site_attached_hydrogens
_atom_site_calc_flag
Pd1 Pd2+ 2 a 0. 0. 0. 1. 0 d
N1 N3- 8 i 0.194(20) 0.027(20) 0. 1. 3 d
Cl1 Cl1- 4 h 0.285(10) 0.785 0.5 1. 0 d
O1 O2- 2 d 0. 0.5 0. 1. 2 d
loop_
_atom_type_symbol
_atom_type_oxidation_number
Pd2+ 2.000
N3- -3.000
Cl1- -1.000
O2- -2.000
H1+ 1.000
|
1010029.cif | #------------------------------------------------------------------------------
#$Date: 2016-02-14 16:26:36 +0200 (Sun, 14 Feb 2016) $
#$Revision: 176435 $
#$URL: svn://www.crystallography.net/cod/cif/1/01/00/1010029.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_1010029
loop_
_publ_author_name
'Mehmel, M'
'Nespital, W'
_publ_section_title
;
Kristalloqraphische und roentgenoqraphische Untersuchungen am
Kaliumbleichlorid
;
_journal_coden_ASTM ZEKGAX
_journal_name_full
;
Zeitschrift fuer Kristallographie, Kristallgeometrie, Kristallphysik,
Kristallchemie (-144,1977)
;
_journal_page_first 345
_journal_page_last 355
_journal_volume 88
_journal_year 1934
_chemical_formula_structural '(K Pb Cl3)3 H2 O'
_chemical_formula_sum 'Cl9 H2 K3 O Pb3'
_chemical_name_systematic 'Lead potassium chloride .33-hydrate'
_space_group_IT_number 2
_symmetry_cell_setting triclinic
_symmetry_Int_Tables_number 2
_symmetry_space_group_name_Hall '-P 1'
_symmetry_space_group_name_H-M 'P -1'
_cell_angle_alpha 90
_cell_angle_beta 113
_cell_angle_gamma 90
_cell_formula_units_Z 4
_cell_length_a 14.35
_cell_length_b 9.05
_cell_length_c 14.5
_cell_volume 1733.4
_exptl_crystal_density_meas 4.1
_cod_original_formula_sum 'H2 Cl9 K3 O Pb3'
_cod_database_code 1010029
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
K1 K1+ 1 a 0. 0. 0. 1. 0 d
K2 K1+ 1 e 0.5 0.5 0. 1. 0 d
K3 K1+ 1 g 0. 0.5 0.5 1. 0 d
K4 K1+ 1 f 0.5 0. 0.5 1. 0 d
K5 K1+ 2 i 0.25 0. 0.25 1. 0 d
K6 K1+ 2 i 0.25 0. 0.75 1. 0 d
K7 K1+ 2 i 0.25 0.5 0.25 1. 0 d
K8 K1+ 2 i 0.25 0.5 0.75 1. 0 d
Pb1 Pb2+ 2 i 0.25 0.25 0. 1. 0 d
Pb2 Pb2+ 2 i 0.25 0.75 0. 1. 0 d
Pb3 Pb2+ 2 i 0.25 0.25 0.5 1. 0 d
Pb4 Pb2+ 2 i 0.25 0.75 0.5 1. 0 d
Pb5 Pb2+ 2 i -1. -1. -1. 2. 0 dum
Cl1 Cl1- 2 i 0.1444 0.2417 0.1056 1. 0 d
Cl2 Cl1- 2 i -0.1056 0.2417 -0.1444 1. 0 d
Cl3 Cl1- 2 i -0.125 0.0472 0.125 1. 0 d
Cl4 Cl1- 2 i 0.6444 0.7417 0.1046 1. 0 d
Cl5 Cl1- 2 i 0.3944 0.7417 -0.1444 1. 0 d
Cl6 Cl1- 2 i 0.375 0.5472 0.125 1. 0 d
Cl7 Cl1- 2 i 0.1444 0.7417 0.6056 1. 0 d
Cl8 Cl1- 2 i -0.1056 0.7417 0.3556 1. 0 d
Cl9 Cl1- 2 i -0.125 0.5472 0.625 1. 0 d
Cl10 Cl1- 2 i 0.6444 0.2417 0.6056 1. 0 d
Cl11 Cl1- 2 i 0.3944 0.2417 0.3556 1. 0 d
Cl12 Cl1- 2 i 0.375 0.0472 0.625 1. 0 d
Cl13 Cl1- 2 i 0.375 -0.0472 0.125 1. 0 d
Cl14 Cl1- 2 i 0.125 0.0472 0.375 1. 0 d
Cl15 Cl1- 2 i 0.625 0.5472 0.375 1. 0 d
Cl16 Cl1- 2 i 0.125 0.5472 -0.125 1. 0 d
Cl17 Cl1- 2 i -1. -1. -1. 2. 0 dum
O1 O2- 2 i -1. -1. -1. 2. 2 dum
H1 H1+ 2 i -1. -1. -1. 4. 0 dum
loop_
_atom_type_symbol
_atom_type_oxidation_number
K1+ 1.000
Pb2+ 2.000
Cl1- -1.000
O2- -2.000
H1+ 1.000
|
1010030.cif | #------------------------------------------------------------------------------
#$Date: 2015-01-27 21:58:39 +0200 (Tue, 27 Jan 2015) $
#$Revision: 130149 $
#$URL: svn://www.crystallography.net/cod/cif/1/01/00/1010030.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_1010030
loop_
_publ_author_name
'Wever, F'
'Mueller, A'
_publ_section_title
;
Ueber das Zweistoffsystem Eisen-Bor und ueber die Struktur des
Eisenborides Fe~4~ B~2~
;
_journal_coden_ASTM ZAACAB
_journal_name_full
;
Zeitschrift fuer Anorganische und Allgemeine Chemie
;
_journal_page_first 317
_journal_page_last 336
_journal_paper_doi 10.1002/zaac.19301920125
_journal_volume 192
_journal_year 1930
_chemical_formula_structural 'Fe2 B'
_chemical_formula_sum 'B Fe2'
_chemical_name_systematic 'Iron 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 5.078(5)
_cell_length_b 5.078(5)
_cell_length_c 4.223(5)
_cell_volume 108.9
_exptl_crystal_density_meas 7.24
_cod_database_code 1010030
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
-x,-y,z
-x,y,-z
x,-y,-z
-y,x,-z
y,-x,-z
y,x,z
-y,-x,z
1/2+x,1/2+y,1/2+z
1/2-x,1/2-y,1/2+z
1/2-x,1/2+y,1/2-z
1/2+x,1/2-y,1/2-z
1/2-y,1/2+x,1/2-z
1/2+y,1/2-x,1/2-z
1/2+y,1/2+x,1/2+z
1/2-y,1/2-x,1/2+z
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_symmetry_multiplicity
_atom_site_Wyckoff_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
_atom_site_attached_hydrogens
_atom_site_calc_flag
Fe1 Fe0 8 i 0.1667 0.1667 0.2 1. 0 d
B1 B0 2 a 0. 0. 0. 1. 0 d
B2 B0 2 b 0. 0. 0.5 1. 0 d
loop_
_atom_type_symbol
_atom_type_oxidation_number
Fe0 0.000
B0 0.000
|
1010031.cif | #------------------------------------------------------------------------------
#$Date: 2015-01-27 21:58:39 +0200 (Tue, 27 Jan 2015) $
#$Revision: 130149 $
#$URL: svn://www.crystallography.net/cod/cif/1/01/00/1010031.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_1010031
loop_
_publ_author_name
'Meisel, K'
_publ_section_title
;
Rheniumtrioxyd III. Mitteilung: Ueber die Kristallstruktur des Rhenium
trioxyds
;
_journal_coden_ASTM ZAACAB
_journal_name_full
;
Zeitschrift fuer Anorganische und Allgemeine Chemie
;
_journal_page_first 121
_journal_page_last 128
_journal_paper_doi 10.1002/zaac.19322070113
_journal_volume 207
_journal_year 1932
_chemical_formula_structural 'Re O3'
_chemical_formula_sum 'O3 Re'
_chemical_name_systematic 'Rhenium(VI) oxide'
_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 3.734(6)
_cell_length_b 3.734(6)
_cell_length_c 3.734(6)
_cell_volume 52.1
_exptl_crystal_density_meas 7.43(4)
_cod_database_code 1010031
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
Re1 Re6+ 1 ? 0. 0. 0. 1. 0 d
O1 O2- 3 ? 0.5 0. 0. 1. 0 d
loop_
_atom_type_symbol
_atom_type_oxidation_number
Re6+ 6.000
O2- -2.000
|
1010032.cif | #------------------------------------------------------------------------------
#$Date: 2015-01-27 21:58:39 +0200 (Tue, 27 Jan 2015) $
#$Revision: 130149 $
#$URL: svn://www.crystallography.net/cod/cif/1/01/00/1010032.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_1010032
loop_
_publ_author_name
'Boren, B'
_publ_section_title
;
Roentgenuntersuchung der Legierungen von Silicium mit Chrom, Mangan,
Kobalt und Nickel
;
_journal_coden_ASTM ARKGAJ
_journal_issue 1
_journal_name_full 'Arkiv foer Kemi, Mineralogi och Geologi, A'
_journal_page_first 1
_journal_page_last 28
_journal_volume 11
_journal_year 1933
_chemical_formula_structural 'Cr3 Si'
_chemical_formula_sum 'Cr3 Si'
_chemical_name_systematic 'Chromium silicide (3/1)'
_space_group_IT_number 223
_symmetry_cell_setting cubic
_symmetry_Int_Tables_number 223
_symmetry_space_group_name_Hall '-P 4n 2 3'
_symmetry_space_group_name_H-M 'P m -3 n'
_cell_angle_alpha 90
_cell_angle_beta 90
_cell_angle_gamma 90
_cell_formula_units_Z 2
_cell_length_a 4.555(3)
_cell_length_b 4.555(3)
_cell_length_c 4.555(3)
_cell_volume 94.5
_cod_database_code 1010032
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
y,z,x
z,x,y
-x,-y,-z
-y,-z,-x
-z,-x,-y
x,-y,-z
y,-z,-x
z,-x,-y
-x,y,z
-y,z,x
-z,x,y
-x,y,-z
-y,z,-x
-z,x,-y
x,-y,z
y,-z,x
z,-x,y
-x,-y,z
-y,-z,x
-z,-x,y
x,y,-z
y,z,-x
z,x,-y
1/2+x,1/2+z,1/2+y
1/2+y,1/2+x,1/2+z
1/2+z,1/2+y,1/2+x
1/2-x,1/2-z,1/2-y
1/2-y,1/2-x,1/2-z
1/2-z,1/2-y,1/2-x
1/2+x,1/2-z,1/2-y
1/2+y,1/2-x,1/2-z
1/2+z,1/2-y,1/2-x
1/2-x,1/2+z,1/2+y
1/2-y,1/2+x,1/2+z
1/2-z,1/2+y,1/2+x
1/2-x,1/2-z,1/2+y
1/2-y,1/2-x,1/2+z
1/2-z,1/2-y,1/2+x
1/2+x,1/2+z,1/2-y
1/2+y,1/2+x,1/2-z
1/2+z,1/2+y,1/2-x
1/2-x,1/2+z,1/2-y
1/2-y,1/2+x,1/2-z
1/2-z,1/2+y,1/2-x
1/2+x,1/2-z,1/2+y
1/2+y,1/2-x,1/2+z
1/2+z,1/2-y,1/2+x
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_symmetry_multiplicity
_atom_site_Wyckoff_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
_atom_site_attached_hydrogens
_atom_site_calc_flag
Si1 Si0 2 a 0. 0. 0. 1. 0 d
Cr1 Cr0 6 c 0. 0.5 0.25 1. 0 d
loop_
_atom_type_symbol
_atom_type_oxidation_number
Si0 0.000
Cr0 0.000
|
1010033.cif | #------------------------------------------------------------------------------
#$Date: 2015-01-27 21:58:39 +0200 (Tue, 27 Jan 2015) $
#$Revision: 130149 $
#$URL: svn://www.crystallography.net/cod/cif/1/01/00/1010033.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_1010033
loop_
_publ_author_name
'Boren, B'
_publ_section_title
;
Roentgenuntersuchung der Legierungen von Silicium mit Chrom, Mangan,
Kobalt und Nickel
;
_journal_coden_ASTM ARKGAJ
_journal_issue 10
_journal_name_full 'Arkiv foer Kemi, Mineralogi och Geologi, A'
_journal_page_first 1
_journal_page_last 28
_journal_volume 11
_journal_year 1934
_chemical_formula_structural 'Cr Si2'
_chemical_formula_sum 'Cr Si2'
_chemical_name_systematic 'Chromium silicide (1/2)'
_space_group_IT_number 180
_symmetry_cell_setting hexagonal
_symmetry_Int_Tables_number 180
_symmetry_space_group_name_Hall 'P 62 2 (0 0 4)'
_symmetry_space_group_name_H-M 'P 62 2 2'
_cell_angle_alpha 90
_cell_angle_beta 90
_cell_angle_gamma 120
_cell_formula_units_Z 3
_cell_length_a 4.422(5)
_cell_length_b 4.422(5)
_cell_length_c 6.351(5)
_cell_volume 107.5
_cod_database_code 1010033
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
-y,x-y,2/3+z
y-x,-x,1/3+z
-x,-y,z
y,y-x,2/3+z
x-y,x,1/3+z
y,x,2/3-z
x-y,-y,-z
-x,y-x,1/3-z
-y,-x,2/3-z
y-x,y,-z
x,x-y,1/3-z
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_symmetry_multiplicity
_atom_site_Wyckoff_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
_atom_site_attached_hydrogens
_atom_site_calc_flag
Cr1 Cr0 3 d 0.5 0.5 0.8333 1. 0 d
Si1 Si0 6 j 0.1667 -0.1667 0.8333 1. 0 d
loop_
_atom_type_symbol
_atom_type_oxidation_number
Cr0 0.000
Si0 0.000
|
1010034.cif | #------------------------------------------------------------------------------
#$Date: 2015-01-27 21:58:39 +0200 (Tue, 27 Jan 2015) $
#$Revision: 130149 $
#$URL: svn://www.crystallography.net/cod/cif/1/01/00/1010034.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_1010034
loop_
_publ_author_name
'Boren, B'
_publ_section_title
;
Roentgenuntersuchung der Legierungen von Silicium mit Chrom, Mangan,
Kobalt und Nickel
;
_journal_coden_ASTM ARKGAJ
_journal_issue 10
_journal_name_full 'Arkiv foer Kemi, Mineralogi och Geologi, A'
_journal_page_first 1
_journal_page_last 28
_journal_volume 11
_journal_year 1934
_chemical_formula_structural 'Cr Si'
_chemical_formula_sum 'Cr Si'
_chemical_name_systematic 'Chromium silicide (1/1)'
_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 4.620(2)
_cell_length_b 4.620(2)
_cell_length_c 4.620(2)
_cell_volume 98.6
_cod_database_code 1010034
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
Cr1 Cr0 4 a 0.136(1) 0.136(1) 0.136(1) 1. 0 d
Si1 Si0 4 a 0.846(1) 0.846(1) 0.846(1) 1. 0 d
loop_
_atom_type_symbol
_atom_type_oxidation_number
Cr0 0.000
Si0 0.000
|
1010035.cif | #------------------------------------------------------------------------------
#$Date: 2015-01-27 21:58:39 +0200 (Tue, 27 Jan 2015) $
#$Revision: 130149 $
#$URL: svn://www.crystallography.net/cod/cif/1/01/00/1010035.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_1010035
loop_
_publ_author_name
'Boren, B'
_publ_section_title
;
Roentgenuntersuchung der Legierungen von Silicium mit Chrom, Mangan,
Kobalt und Nickel
;
_journal_coden_ASTM ARKGAJ
_journal_issue 10
_journal_name_full 'Arkiv foer Kemi, Mineralogi och Geologi, A'
_journal_page_first 1
_journal_page_last 28
_journal_volume 11
_journal_year 1934
_chemical_formula_structural 'Mn Si'
_chemical_formula_sum 'Mn Si'
_chemical_name_systematic 'Manganese silicide (1/1) - $-epsilon'
_space_group_IT_number 198
_symmetry_cell_setting cubic
_symmetry_Int_Tables_number 198
_symmetry_space_group_name_Hall 'P 2ac 2ab 3'
_symmetry_space_group_name_H-M 'P 21 3'
_cell_angle_alpha 90
_cell_angle_beta 90
_cell_angle_gamma 90
_cell_formula_units_Z 4
_cell_length_a 4.548(2)
_cell_length_b 4.548(2)
_cell_length_c 4.548(2)
_cell_volume 94.1
_cod_database_code 1010035
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
y,z,x
z,x,y
1/2+x,1/2-y,-z
1/2+y,1/2-z,-x
1/2+z,1/2-x,-y
-x,1/2+y,1/2-z
-y,1/2+z,1/2-x
-z,1/2+x,1/2-y
1/2-x,-y,1/2+z
1/2-y,-z,1/2+x
1/2-z,-x,1/2+y
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_symmetry_multiplicity
_atom_site_Wyckoff_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
_atom_site_attached_hydrogens
_atom_site_calc_flag
Mn1 Mn0 4 a 0.138(1) 0.138(1) 0.138(1) 1. 0 d
Si1 Si0 4 a 0.846(1) 0.846(1) 0.846(1) 1. 0 d
loop_
_atom_type_symbol
_atom_type_oxidation_number
Mn0 0.000
Si0 0.000
|
1010036.cif | #------------------------------------------------------------------------------
#$Date: 2015-01-27 21:58:39 +0200 (Tue, 27 Jan 2015) $
#$Revision: 130149 $
#$URL: svn://www.crystallography.net/cod/cif/1/01/00/1010036.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_1010036
loop_
_publ_author_name
'Boren, B'
_publ_section_title
;
Roentgenuntersuchung der Legierungen von Silicium mit Chrom, Mangan,
Kobalt und Nickel.
;
_journal_coden_ASTM ARKGAJ
_journal_issue 1
_journal_name_full 'Arkiv foer Kemi, Mineralogi och Geologi, A'
_journal_page_first 1
_journal_page_last 28
_journal_volume 11
_journal_year 1933
_chemical_formula_structural 'Co Si'
_chemical_formula_sum 'Co Si'
_chemical_name_systematic 'Cobalt silicide(-II) - $-epsilon *'
_space_group_IT_number 198
_symmetry_cell_setting cubic
_symmetry_Int_Tables_number 198
_symmetry_space_group_name_Hall 'P 2ac 2ab 3'
_symmetry_space_group_name_H-M 'P 21 3'
_cell_angle_alpha 90
_cell_angle_beta 90
_cell_angle_gamma 90
_cell_formula_units_Z 4
_cell_length_a 4.438
_cell_length_b 4.438
_cell_length_c 4.438
_cell_volume 87.4
_cod_database_code 1010036
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
y,z,x
z,x,y
1/2+x,1/2-y,-z
1/2+y,1/2-z,-x
1/2+z,1/2-x,-y
-x,1/2+y,1/2-z
-y,1/2+z,1/2-x
-z,1/2+x,1/2-y
1/2-x,-y,1/2+z
1/2-y,-z,1/2+x
1/2-z,-x,1/2+y
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_symmetry_multiplicity
_atom_site_Wyckoff_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
_atom_site_attached_hydrogens
_atom_site_calc_flag
Co1 Co0 4 a 0.14 0.14 0.14 1. 0 d
Si1 Si0 4 a 0.843 0.843 0.843 1. 0 d
loop_
_atom_type_symbol
_atom_type_oxidation_number
Co0 0.000
Si0 0.000
|
1010037.cif | #------------------------------------------------------------------------------
#$Date: 2015-01-27 21:58:39 +0200 (Tue, 27 Jan 2015) $
#$Revision: 130149 $
#$URL: svn://www.crystallography.net/cod/cif/1/01/00/1010037.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_1010037
loop_
_publ_author_name
'Steenberg, B'
_publ_section_title
;
The Crystal Structure of Cu~3~ As and Cu~3~ P
;
_journal_coden_ASTM ARKGAJ
_journal_issue 2
_journal_name_full 'Arkiv foer Kemi, Mineralogi och Geologi, A'
_journal_page_first 1
_journal_page_last 15
_journal_volume 12
_journal_year 1938
_chemical_formula_structural 'Cu3 P'
_chemical_formula_sum 'Cu3 P'
_chemical_name_systematic 'Copper(I) phosphide'
_space_group_IT_number 165
_symmetry_cell_setting trigonal
_symmetry_Int_Tables_number 165
_symmetry_space_group_name_Hall '-P 3 2"c'
_symmetry_space_group_name_H-M 'P -3 c 1'
_cell_angle_alpha 90
_cell_angle_beta 90
_cell_angle_gamma 120
_cell_formula_units_Z 6
_cell_length_a 7.07
_cell_length_b 7.07
_cell_length_c 7.135
_cell_volume 308.9
_cod_database_code 1010037
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
-y,x-y,z
y-x,-x,z
-y,-x,1/2+z
x,x-y,1/2+z
y-x,y,1/2+z
-x,-y,-z
y,y-x,-z
x-y,x,-z
y,x,1/2-z
-x,y-x,1/2-z
x-y,-y,1/2-z
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_symmetry_multiplicity
_atom_site_Wyckoff_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+ 2 b 0. 0. 0. 1. 0 d
Cu2 Cu1+ 4 d 0.3333 0.6667 0.17 1. 0 d
Cu3 Cu1+ 12 g 0.69 0.07 0.08 1. 0 d
P1 P3- 6 f 0.38 0. 0.25 1. 0 d
loop_
_atom_type_symbol
_atom_type_oxidation_number
Cu1+ 1.000
P3- -3.000
|
1010038.cif | #------------------------------------------------------------------------------
#$Date: 2016-02-18 17:37:37 +0200 (Thu, 18 Feb 2016) $
#$Revision: 176729 $
#$URL: svn://www.crystallography.net/cod/cif/1/01/00/1010038.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_1010038
loop_
_publ_author_name
'Elander, M'
'Haegg, G'
'Westgren, A'
_publ_section_title
;
The Crystal Structure of Cu~2~ Sb and Fe~2~ As
;
_journal_coden_ASTM ARKGBK
_journal_name_full 'Arkiv foer Kemi, Mineralogi och Geologi, B'
_journal_page_first 1
_journal_page_last 6
_journal_volume 12
_journal_year 1935
_chemical_formula_structural 'Cu2 Sb'
_chemical_formula_sum 'Cu2 Sb'
_chemical_name_systematic 'Copper antimony (2/1)'
_space_group_IT_number 129
_symmetry_cell_setting tetragonal
_symmetry_space_group_name_Hall 'P 4ab 2ab -1ab'
_symmetry_space_group_name_H-M 'P 4/n m m :1'
_cell_angle_alpha 90
_cell_angle_beta 90
_cell_angle_gamma 90
_cell_formula_units_Z 2
_cell_length_a 3.992
_cell_length_b 3.992
_cell_length_c 6.091
_cell_volume 97.1
_cod_original_sg_symbol_H-M 'P 4/n m m S'
_cod_database_code 1010038
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
Cu1 Cu0 2 a 0. 0. 0. 1. 0 d
Cu2 Cu0 2 c 0. 0.5 0.27 1. 0 d
Sb1 Sb0 2 c 0. 0.5 -0.3 1. 0 d
loop_
_atom_type_symbol
_atom_type_oxidation_number
Cu0 0.000
Sb0 0.000
|
1010039.cif | #------------------------------------------------------------------------------
#$Date: 2015-01-27 21:58:39 +0200 (Tue, 27 Jan 2015) $
#$Revision: 130149 $
#$URL: svn://www.crystallography.net/cod/cif/1/01/00/1010039.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_1010039
loop_
_publ_author_name
'Wallmark, S'
'Westgren, A'
_publ_section_title 'X-Ray Analysis of Barium Aluminates'
_journal_coden_ASTM ARKGBK
_journal_issue 35
_journal_name_full 'Arkiv foer Kemi, Mineralogi och Geologi, B'
_journal_page_first 1
_journal_page_last 4
_journal_volume 12
_journal_year 1937
_chemical_formula_structural 'Ba Al2 O4'
_chemical_formula_sum 'Al2 Ba O4'
_chemical_name_systematic 'Barium dialuminium oxide'
_space_group_IT_number 182
_symmetry_cell_setting hexagonal
_symmetry_Int_Tables_number 182
_symmetry_space_group_name_Hall 'P 6c 2c'
_symmetry_space_group_name_H-M 'P 63 2 2'
_cell_angle_alpha 90
_cell_angle_beta 90
_cell_angle_gamma 120
_cell_formula_units_Z 2
_cell_length_a 5.209
_cell_length_b 5.209
_cell_length_c 8.761
_cell_volume 205.9
_exptl_crystal_density_meas 4.2
_cod_database_code 1010039
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
-y,x-y,z
y-x,-x,z
y,x,-z
x-y,-y,-z
-x,y-x,-z
-x,-y,1/2+z
y,y-x,1/2+z
x-y,x,1/2+z
-y,-x,1/2-z
y-x,y,1/2-z
x,x-y,1/2-z
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_symmetry_multiplicity
_atom_site_Wyckoff_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
_atom_site_attached_hydrogens
_atom_site_calc_flag
Ba1 Ba2+ 2 b 0. 0. 0.25 1. 0 d
Al1 Al3+ 4 f 0.3333 0.6667 0.05 1. 0 d
O1 O2- 2 e 0.3333 0.6667 0.25 1. 0 d
O2 O2- 6 g 0.6667 0. 0. 1. 0 d
loop_
_atom_type_symbol
_atom_type_oxidation_number
Ba2+ 2.000
Al3+ 3.000
O2- -2.000
|
1010040.cif | #------------------------------------------------------------------------------
#$Date: 2015-01-27 21:58:39 +0200 (Tue, 27 Jan 2015) $
#$Revision: 130149 $
#$URL: svn://www.crystallography.net/cod/cif/1/01/00/1010040.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_1010040
loop_
_publ_author_name
'Guenther, P'
'Porger, J'
'Rosbaud, P'
_publ_section_title
;
Kristallstruktur und Schlagempfindlichkeit von Rubidiumazid und
Bariumazid
;
_journal_coden_ASTM ZPCBAL
_journal_name_full
;
Zeitschrift fuer Physikalische Chemie, Abteilung B: Chemie der
Elementarprozesse, Aufbau der Materie
;
_journal_page_first 459
_journal_page_last 480
_journal_volume 6
_journal_year 1930
_chemical_formula_structural 'Rb N3'
_chemical_formula_sum 'N3 Rb'
_chemical_name_systematic 'Rubidium azide'
_space_group_IT_number 123
_symmetry_cell_setting tetragonal
_symmetry_Int_Tables_number 123
_symmetry_space_group_name_Hall '-P 4 2'
_symmetry_space_group_name_H-M 'P 4/m m m'
_cell_angle_alpha 90
_cell_angle_beta 90
_cell_angle_gamma 90
_cell_formula_units_Z 1
_cell_length_a 4.497
_cell_length_b 4.497
_cell_length_c 3.707
_cell_volume 75.0
_exptl_crystal_density_meas 2.79(0)
_cod_database_code 1010040
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
-x,-y,z
-x,y,z
x,-y,z
-y,x,z
y,-x,z
y,x,z
-y,-x,z
-x,-y,-z
x,y,-z
x,-y,-z
-x,y,-z
y,-x,-z
-y,x,-z
-y,-x,-z
y,x,-z
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_symmetry_multiplicity
_atom_site_Wyckoff_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
_atom_site_attached_hydrogens
_atom_site_calc_flag
Rb1 Rb1+ 1 d 0.5 0.5 0.5 1. 0 d
N1 N0- 1 a 0. 0. 0. 1. 0 d
N2 N0- 2 g 0. 0. 0.304 1. 0 d
loop_
_atom_type_symbol
_atom_type_oxidation_number
Rb1+ 1.000
N0- -0.330
|
1010041.cif | #------------------------------------------------------------------------------
#$Date: 2015-01-27 21:58:39 +0200 (Tue, 27 Jan 2015) $
#$Revision: 130149 $
#$URL: svn://www.crystallography.net/cod/cif/1/01/00/1010041.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_1010041
loop_
_publ_author_name
'Thomassen, L'
_publ_section_title
;
Ueber Kristallstrukturen einiqer binaerer Verbindungen der
Platinmetalle II
;
_journal_coden_ASTM ZPCBAL
_journal_name_full
;
Zeitschrift fuer Physikalische Chemie, Abteilung B: Chemie der
Elementarprozesse, Aufbau der Materie
;
_journal_page_first 277
_journal_page_last 287
_journal_volume 4
_journal_year 1929
_chemical_formula_structural 'Pt Sb'
_chemical_formula_sum 'Pt Sb'
_chemical_name_systematic 'Platinum(III) antimonide'
_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 4.130(4)
_cell_length_b 4.130(4)
_cell_length_c 5.472(5)
_cell_volume 80.8
_cod_database_code 1010041
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
-y,x-y,z
y-x,-x,z
-y,-x,z
y-x,y,z
x,x-y,z
-x,-y,-z
y,y-x,-z
x-y,x,-z
y,x,-z
x-y,-y,-z
-x,y-x,-z
-x,-y,1/2+z
y,y-x,1/2+z
x-y,x,1/2+z
y,x,1/2+z
x-y,-y,1/2+z
-x,y-x,1/2+z
x,y,1/2-z
-y,x-y,1/2-z
y-x,-x,1/2-z
-y,-x,1/2-z
y-x,y,1/2-z
x,x-y,1/2-z
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_symmetry_multiplicity
_atom_site_Wyckoff_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
_atom_site_attached_hydrogens
_atom_site_calc_flag
Pt1 Pt0 2 a 0. 0. 0. 1. 0 d
Sb1 Sb0 2 c 0.3333 0.6667 0.25 1. 0 d
loop_
_atom_type_symbol
_atom_type_oxidation_number
Pt0 0.000
Sb0 0.000
|
1010042.cif | #------------------------------------------------------------------------------
#$Date: 2020-11-09 12:59:39 +0200 (Mon, 09 Nov 2020) $
#$Revision: 259054 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/01/00/1010042.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_1010042
loop_
_publ_author_name
'Ott, H.'
_publ_section_title
;
Die Strukturen von MnO, MnS, AgF, NiS, SnJ4, SrCl2, BaF2;
Pr\"azisionsmessungen einiger Alkalihalogenide
;
_journal_coden_ASTM ZEKGAX
_journal_name_full
;
Zeitschrift f\"ur Kristallographie, Kristallgeometrie, Kristallphysik,
Kristallchemie
;
_journal_page_first 222
_journal_page_last 230
_journal_paper_doi 10.1524/zkri.1926.63.1.222
_journal_volume 63
_journal_year 1926
_chemical_formula_structural 'Ag F'
_chemical_formula_sum 'Ag F'
_chemical_name_systematic 'Silver fluoride'
_space_group_IT_number 225
_symmetry_cell_setting cubic
_symmetry_Int_Tables_number 225
_symmetry_space_group_name_Hall '-F 4 2 3'
_symmetry_space_group_name_H-M 'F m -3 m'
_cell_angle_alpha 90
_cell_angle_beta 90
_cell_angle_gamma 90
_cell_formula_units_Z 4
_cell_length_a 4.92
_cell_length_b 4.92
_cell_length_c 4.92
_cell_volume 119.1
_cod_depositor_comments
;
Marked entry as being related to AMCSD entry 0016978.
Antanas Vaitkus,
2020-11-09
Normalised the value of the _chemical_formula_structural data item.
Antanas Vaitkus,
2020-11-09
Updated bibliographic information.
Antanas Vaitkus,
2020-11-09
;
_cod_database_code 1010042
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
Ag1 Ag1+ 4 a 0. 0. 0. 1. 0 d
F1 F1- 4 b 0.5 0.5 0.5 1. 0 d
loop_
_atom_type_symbol
_atom_type_oxidation_number
Ag1+ 1.000
F1- -1.000
loop_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 AMCSD 0016978
|
1010043.cif | #------------------------------------------------------------------------------
#$Date: 2020-11-09 12:59:39 +0200 (Mon, 09 Nov 2020) $
#$Revision: 259054 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/01/00/1010043.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_1010043
loop_
_publ_author_name
'Ott, H.'
_publ_section_title
;
Die Strukturen von MnO, MnS, AgF, NiS, SnJ4, SrCl2, BaF2;
Pr\"azisionsmessungen einiger Alkalihalogenide
;
_journal_coden_ASTM ZEKGAX
_journal_name_full
;
Zeitschrift f\"ur Kristallographie, Kristallgeometrie, Kristallphysik,
Kristallchemie
;
_journal_page_first 222
_journal_page_last 230
_journal_paper_doi 10.1524/zkri.1926.63.1.222
_journal_volume 63
_journal_year 1926
_chemical_formula_structural 'Sn I4'
_chemical_formula_sum 'I4 Sn'
_chemical_name_systematic 'Tin(IV) tetraiodide'
_space_group_IT_number 195
_symmetry_cell_setting cubic
_symmetry_Int_Tables_number 195
_symmetry_space_group_name_Hall 'P 2 2 3'
_symmetry_space_group_name_H-M 'P 2 3'
_cell_angle_alpha 90
_cell_angle_beta 90
_cell_angle_gamma 90
_cell_formula_units_Z 1
_cell_length_a 6.12(5)
_cell_length_b 6.12(5)
_cell_length_c 6.12(5)
_cell_volume 229.2
_cod_depositor_comments
;
Marked entry as being related to AMCSD entry 0016979.
Antanas Vaitkus,
2020-11-09
Updated bibliographic information.
Antanas Vaitkus,
2020-11-09
;
_cod_database_code 1010043
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
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_symmetry_multiplicity
_atom_site_Wyckoff_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+ 1 a 0. 0. 0. 1. 0 d
I1 I1- 4 e 0.25 0.25 0.25 1. 0 d
loop_
_atom_type_symbol
_atom_type_oxidation_number
Sn4+ 4.000
I1- -1.000
loop_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 AMCSD 0016979
|
1010044.cif | #------------------------------------------------------------------------------
#$Date: 2020-11-09 12:59:39 +0200 (Mon, 09 Nov 2020) $
#$Revision: 259054 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/01/00/1010044.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_1010044
loop_
_publ_author_name
'Ott, H.'
_publ_section_title
;
Die Strukturen von MnO, MnS, AgF, NiS, SnJ4, SrCl2, BaF2;
Pr\"azisionsmessungen einiger Alkalihalogenide
;
_journal_coden_ASTM ZEKGAX
_journal_name_full
;
Zeitschrift f\"ur Kristallographie, Kristallgeometrie, Kristallphysik,
Kristallchemie
;
_journal_page_first 222
_journal_page_last 230
_journal_paper_doi 10.1524/zkri.1926.63.1.222
_journal_volume 63
_journal_year 1926
_chemical_formula_structural 'Sr Cl2'
_chemical_formula_sum 'Cl2 Sr'
_chemical_name_systematic 'Strontium chloride'
_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 6.965(2)
_cell_length_b 6.965(2)
_cell_length_c 6.965(2)
_cell_volume 337.9
_cod_depositor_comments
;
Marked entry as being related to AMCSD entry 0016980.
Antanas Vaitkus,
2020-11-09
Updated bibliographic information.
Antanas Vaitkus,
2020-11-09
;
_cod_database_code 1010044
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
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x,y,-z
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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
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1/2+y,-x,1/2-z
1/2+y,1/2-x,-z
z,1/2-y,1/2-x
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1/2+z,1/2-y,-x
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1/2-x,y,1/2-z
1/2-x,1/2+y,-z
-y,1/2+z,1/2-x
1/2-y,z,1/2-x
1/2-y,1/2+z,-x
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1/2-z,x,1/2-y
1/2-z,1/2+x,-y
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1/2-x,z,1/2-y
1/2-x,1/2+z,-y
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1/2-y,1/2+x,-z
-z,1/2+y,1/2-x
1/2-z,y,1/2-x
1/2-z,1/2+y,-x
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1/2-x,-y,1/2+z
1/2-x,1/2-y,z
-y,1/2-z,1/2+x
1/2-y,-z,1/2+x
1/2-y,1/2-z,x
-z,1/2-x,1/2+y
1/2-z,-x,1/2+y
1/2-z,1/2-x,y
-x,1/2-z,1/2+y
1/2-x,-z,1/2+y
1/2-x,1/2-z,y
-y,1/2-x,1/2+z
1/2-y,-x,1/2+z
1/2-y,1/2-x,z
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1/2-z,-x,1/2-y
1/2-z,1/2-x,-y
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1/2-x,-z,1/2-y
1/2-x,1/2-z,-y
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1/2-y,-x,1/2-z
1/2-y,1/2-x,-z
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1/2-y,z,1/2+x
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1/2-x,z,1/2+y
1/2-x,1/2+z,y
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1/2-y,x,1/2+z
1/2-y,1/2+x,z
-z,1/2+y,1/2+x
1/2-z,y,1/2+x
1/2-z,1/2+y,x
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1/2+x,-y,1/2+z
1/2+x,1/2-y,z
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1/2+y,-z,1/2+x
1/2+y,1/2-z,x
z,1/2-x,1/2+y
1/2+z,-x,1/2+y
1/2+z,1/2-x,y
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1/2+x,1/2+y,-z
y,1/2+z,1/2-x
1/2+y,z,1/2-x
1/2+y,1/2+z,-x
z,1/2+x,1/2-y
1/2+z,x,1/2-y
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x,1/2+z,1/2-y
1/2+x,z,1/2-y
1/2+x,1/2+z,-y
y,1/2+x,1/2-z
1/2+y,x,1/2-z
1/2+y,1/2+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
Sr1 Sr2+ 4 a 0. 0. 0. 1. 0 d
Cl1 Cl1- 8 c 0.25 0.25 0.25 1. 0 d
loop_
_atom_type_symbol
_atom_type_oxidation_number
Sr2+ 2.000
Cl1- -1.000
loop_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 AMCSD 0016980
|
1010045.cif | #------------------------------------------------------------------------------
#$Date: 2020-11-09 12:59:39 +0200 (Mon, 09 Nov 2020) $
#$Revision: 259054 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/01/00/1010045.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_1010045
loop_
_publ_author_name
'Ott, H.'
_publ_section_title
;
Die Strukturen von MnO, MnS, AgF, NiS, SnJ4, SrCl2, BaF2;
Pr\"azisionsmessungen einiger Alkalihalogenide
;
_journal_coden_ASTM ZEKGAX
_journal_name_full
;
Zeitschrift f\"ur Kristallographie, Kristallgeometrie, Kristallphysik,
Kristallchemie
;
_journal_page_first 222
_journal_page_last 230
_journal_paper_doi 10.1524/zkri.1926.63.1.222
_journal_volume 63
_journal_year 1926
_chemical_formula_structural 'Na Br'
_chemical_formula_sum 'Br Na'
_chemical_name_systematic 'Sodium bromide'
_space_group_IT_number 225
_symmetry_cell_setting cubic
_symmetry_Int_Tables_number 225
_symmetry_space_group_name_Hall '-F 4 2 3'
_symmetry_space_group_name_H-M 'F m -3 m'
_cell_angle_alpha 90
_cell_angle_beta 90
_cell_angle_gamma 90
_cell_formula_units_Z 4
_cell_length_a 5.962(2)
_cell_length_b 5.962(2)
_cell_length_c 5.962(2)
_cell_volume 211.9
_cod_depositor_comments
;
Marked entry as being related to AMCSD entry 0016981.
Antanas Vaitkus,
2020-11-09
Normalised the values of the _chemical_formula_structural and
_chemical_name_systematic data items.
Antanas Vaitkus,
2020-11-09
Updated bibliographic information.
Antanas Vaitkus,
2020-11-09
;
_cod_database_code 1010045
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
y,z,x
z,x,y
x,z,y
y,x,z
z,y,x
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1/2+x,y,1/2+z
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1/2+y,z,1/2+x
1/2+y,1/2+z,x
z,1/2+x,1/2+y
1/2+z,x,1/2+y
1/2+z,1/2+x,y
x,1/2+z,1/2+y
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1/2+x,1/2+z,y
y,1/2+x,1/2+z
1/2+y,x,1/2+z
1/2+y,1/2+x,z
z,1/2+y,1/2+x
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1/2+y,1/2-x,-z
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1/2+z,-y,1/2-x
1/2+z,1/2-y,-x
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1/2-x,z,1/2+y
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1/2-y,x,1/2+z
1/2-y,1/2+x,z
-z,1/2+y,1/2+x
1/2-z,y,1/2+x
1/2-z,1/2+y,x
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1/2+x,-y,1/2+z
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1/2+y,-z,1/2+x
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z,1/2-x,1/2+y
1/2+z,-x,1/2+y
1/2+z,1/2-x,y
x,1/2-z,1/2+y
1/2+x,-z,1/2+y
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y,1/2-x,1/2+z
1/2+y,-x,1/2+z
1/2+y,1/2-x,z
z,1/2-y,1/2+x
1/2+z,-y,1/2+x
1/2+z,1/2-y,x
x,1/2+y,1/2-z
1/2+x,y,1/2-z
1/2+x,1/2+y,-z
y,1/2+z,1/2-x
1/2+y,z,1/2-x
1/2+y,1/2+z,-x
z,1/2+x,1/2-y
1/2+z,x,1/2-y
1/2+z,1/2+x,-y
x,1/2+z,1/2-y
1/2+x,z,1/2-y
1/2+x,1/2+z,-y
y,1/2+x,1/2-z
1/2+y,x,1/2-z
1/2+y,1/2+x,-z
z,1/2+y,1/2-x
1/2+z,y,1/2-x
1/2+z,1/2+y,-x
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_symmetry_multiplicity
_atom_site_Wyckoff_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
_atom_site_attached_hydrogens
_atom_site_calc_flag
Na1 Na1+ 4 a 0. 0. 0. 1. 0 d
Br1 Br1- 4 b 0.5 0.5 0.5 1. 0 d
loop_
_atom_type_symbol
_atom_type_oxidation_number
Na1+ 1.000
Br1- -1.000
loop_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 AMCSD 0016981
|
1010046.cif | #------------------------------------------------------------------------------
#$Date: 2020-11-09 12:59:39 +0200 (Mon, 09 Nov 2020) $
#$Revision: 259054 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/01/00/1010046.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_1010046
loop_
_publ_author_name
'Ott, H.'
_publ_section_title
;
Die Strukturen von MnO, MnS, AgF, NiS, SnJ4, SrCl2, BaF2;
Pr\"azisionsmessungen einiger Alkalihalogenide
;
_journal_coden_ASTM ZEKGAX
_journal_name_full
;
Zeitschrift f\"ur Kristallographie, Kristallgeometrie, Kristallphysik,
Kristallchemie
;
_journal_page_first 222
_journal_page_last 230
_journal_paper_doi 10.1524/zkri.1926.63.1.222
_journal_volume 63
_journal_year 1926
_chemical_formula_structural 'K Br'
_chemical_formula_sum 'Br K'
_chemical_name_systematic 'Potassium bromide'
_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 6.585(2)
_cell_length_b 6.585(2)
_cell_length_c 6.585(2)
_cell_volume 285.5
_cod_depositor_comments
;
Marked entry as being related to AMCSD entry 0016982.
Antanas Vaitkus,
2020-11-09
Normalised the values of the _chemical_formula_structural and
_chemical_name_systematic data items.
Antanas Vaitkus,
2020-11-09
Updated bibliographic information.
Antanas Vaitkus,
2020-11-09
;
_cod_database_code 1010046
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
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y,-x,-z
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-x,y,-z
-y,z,-x
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x,1/2+y,1/2+z
1/2+x,y,1/2+z
1/2+x,1/2+y,z
y,1/2+z,1/2+x
1/2+y,z,1/2+x
1/2+y,1/2+z,x
z,1/2+x,1/2+y
1/2+z,x,1/2+y
1/2+z,1/2+x,y
x,1/2+z,1/2+y
1/2+x,z,1/2+y
1/2+x,1/2+z,y
y,1/2+x,1/2+z
1/2+y,x,1/2+z
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z,1/2+y,1/2+x
1/2+z,y,1/2+x
1/2+z,1/2+y,x
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1/2+y,-x,1/2-z
1/2+y,1/2-x,-z
z,1/2-y,1/2-x
1/2+z,-y,1/2-x
1/2+z,1/2-y,-x
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1/2-z,-x,1/2+y
1/2-z,1/2-x,y
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1/2-x,1/2-z,y
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1/2-y,-x,1/2+z
1/2-y,1/2-x,z
-z,1/2-y,1/2+x
1/2-z,-y,1/2+x
1/2-z,1/2-y,x
-x,1/2-y,1/2-z
1/2-x,-y,1/2-z
1/2-x,1/2-y,-z
-y,1/2-z,1/2-x
1/2-y,-z,1/2-x
1/2-y,1/2-z,-x
-z,1/2-x,1/2-y
1/2-z,-x,1/2-y
1/2-z,1/2-x,-y
-x,1/2-z,1/2-y
1/2-x,-z,1/2-y
1/2-x,1/2-z,-y
-y,1/2-x,1/2-z
1/2-y,-x,1/2-z
1/2-y,1/2-x,-z
-z,1/2-y,1/2-x
1/2-z,-y,1/2-x
1/2-z,1/2-y,-x
-x,1/2+y,1/2+z
1/2-x,y,1/2+z
1/2-x,1/2+y,z
-y,1/2+z,1/2+x
1/2-y,z,1/2+x
1/2-y,1/2+z,x
-z,1/2+x,1/2+y
1/2-z,x,1/2+y
1/2-z,1/2+x,y
-x,1/2+z,1/2+y
1/2-x,z,1/2+y
1/2-x,1/2+z,y
-y,1/2+x,1/2+z
1/2-y,x,1/2+z
1/2-y,1/2+x,z
-z,1/2+y,1/2+x
1/2-z,y,1/2+x
1/2-z,1/2+y,x
x,1/2-y,1/2+z
1/2+x,-y,1/2+z
1/2+x,1/2-y,z
y,1/2-z,1/2+x
1/2+y,-z,1/2+x
1/2+y,1/2-z,x
z,1/2-x,1/2+y
1/2+z,-x,1/2+y
1/2+z,1/2-x,y
x,1/2-z,1/2+y
1/2+x,-z,1/2+y
1/2+x,1/2-z,y
y,1/2-x,1/2+z
1/2+y,-x,1/2+z
1/2+y,1/2-x,z
z,1/2-y,1/2+x
1/2+z,-y,1/2+x
1/2+z,1/2-y,x
x,1/2+y,1/2-z
1/2+x,y,1/2-z
1/2+x,1/2+y,-z
y,1/2+z,1/2-x
1/2+y,z,1/2-x
1/2+y,1/2+z,-x
z,1/2+x,1/2-y
1/2+z,x,1/2-y
1/2+z,1/2+x,-y
x,1/2+z,1/2-y
1/2+x,z,1/2-y
1/2+x,1/2+z,-y
y,1/2+x,1/2-z
1/2+y,x,1/2-z
1/2+y,1/2+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 a 0. 0. 0. 1. 0 d
Br1 Br1- 4 b 0.5 0.5 0.5 1. 0 d
loop_
_atom_type_symbol
_atom_type_oxidation_number
K1+ 1.000
Br1- -1.000
loop_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 AMCSD 0016982
|
1010047.cif | #------------------------------------------------------------------------------
#$Date: 2020-11-09 12:59:39 +0200 (Mon, 09 Nov 2020) $
#$Revision: 259054 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/01/00/1010047.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_1010047
loop_
_publ_author_name
'Ott, H.'
_publ_section_title
;
Die Strukturen von MnO, MnS, AgF, NiS, SnJ4, SrCl2, BaF2;
Pr\"azisionsmessungen einiger Alkalihalogenide
;
_journal_coden_ASTM ZEKGAX
_journal_name_full
;
Zeitschrift f\"ur Kristallographie, Kristallgeometrie, Kristallphysik,
Kristallchemie
;
_journal_page_first 222
_journal_page_last 230
_journal_paper_doi 10.1524/zkri.1926.63.1.222
_journal_volume 63
_journal_year 1926
_chemical_formula_structural 'Rb Cl'
_chemical_formula_sum 'Cl Rb'
_chemical_name_systematic 'Rubidium chloride'
_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 6.535(2)
_cell_length_b 6.535(2)
_cell_length_c 6.535(2)
_cell_volume 279.1
_cod_depositor_comments
;
Marked entry as being related to AMCSD entry 0016983.
Antanas Vaitkus,
2020-11-09
Updated bibliographic information.
Antanas Vaitkus,
2020-11-09
;
_cod_database_code 1010047
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
y,z,x
z,x,y
x,z,y
y,x,z
z,y,x
x,-y,-z
y,-z,-x
z,-x,-y
x,-z,-y
y,-x,-z
z,-y,-x
-x,y,-z
-y,z,-x
-z,x,-y
-x,z,-y
-y,x,-z
-z,y,-x
-x,-y,z
-y,-z,x
-z,-x,y
-x,-z,y
-y,-x,z
-z,-y,x
-x,-y,-z
-y,-z,-x
-z,-x,-y
-x,-z,-y
-y,-x,-z
-z,-y,-x
-x,y,z
-y,z,x
-z,x,y
-x,z,y
-y,x,z
-z,y,x
x,-y,z
y,-z,x
z,-x,y
x,-z,y
y,-x,z
z,-y,x
x,y,-z
y,z,-x
z,x,-y
x,z,-y
y,x,-z
z,y,-x
x,1/2+y,1/2+z
1/2+x,y,1/2+z
1/2+x,1/2+y,z
y,1/2+z,1/2+x
1/2+y,z,1/2+x
1/2+y,1/2+z,x
z,1/2+x,1/2+y
1/2+z,x,1/2+y
1/2+z,1/2+x,y
x,1/2+z,1/2+y
1/2+x,z,1/2+y
1/2+x,1/2+z,y
y,1/2+x,1/2+z
1/2+y,x,1/2+z
1/2+y,1/2+x,z
z,1/2+y,1/2+x
1/2+z,y,1/2+x
1/2+z,1/2+y,x
x,1/2-y,1/2-z
1/2+x,-y,1/2-z
1/2+x,1/2-y,-z
y,1/2-z,1/2-x
1/2+y,-z,1/2-x
1/2+y,1/2-z,-x
z,1/2-x,1/2-y
1/2+z,-x,1/2-y
1/2+z,1/2-x,-y
x,1/2-z,1/2-y
1/2+x,-z,1/2-y
1/2+x,1/2-z,-y
y,1/2-x,1/2-z
1/2+y,-x,1/2-z
1/2+y,1/2-x,-z
z,1/2-y,1/2-x
1/2+z,-y,1/2-x
1/2+z,1/2-y,-x
-x,1/2+y,1/2-z
1/2-x,y,1/2-z
1/2-x,1/2+y,-z
-y,1/2+z,1/2-x
1/2-y,z,1/2-x
1/2-y,1/2+z,-x
-z,1/2+x,1/2-y
1/2-z,x,1/2-y
1/2-z,1/2+x,-y
-x,1/2+z,1/2-y
1/2-x,z,1/2-y
1/2-x,1/2+z,-y
-y,1/2+x,1/2-z
1/2-y,x,1/2-z
1/2-y,1/2+x,-z
-z,1/2+y,1/2-x
1/2-z,y,1/2-x
1/2-z,1/2+y,-x
-x,1/2-y,1/2+z
1/2-x,-y,1/2+z
1/2-x,1/2-y,z
-y,1/2-z,1/2+x
1/2-y,-z,1/2+x
1/2-y,1/2-z,x
-z,1/2-x,1/2+y
1/2-z,-x,1/2+y
1/2-z,1/2-x,y
-x,1/2-z,1/2+y
1/2-x,-z,1/2+y
1/2-x,1/2-z,y
-y,1/2-x,1/2+z
1/2-y,-x,1/2+z
1/2-y,1/2-x,z
-z,1/2-y,1/2+x
1/2-z,-y,1/2+x
1/2-z,1/2-y,x
-x,1/2-y,1/2-z
1/2-x,-y,1/2-z
1/2-x,1/2-y,-z
-y,1/2-z,1/2-x
1/2-y,-z,1/2-x
1/2-y,1/2-z,-x
-z,1/2-x,1/2-y
1/2-z,-x,1/2-y
1/2-z,1/2-x,-y
-x,1/2-z,1/2-y
1/2-x,-z,1/2-y
1/2-x,1/2-z,-y
-y,1/2-x,1/2-z
1/2-y,-x,1/2-z
1/2-y,1/2-x,-z
-z,1/2-y,1/2-x
1/2-z,-y,1/2-x
1/2-z,1/2-y,-x
-x,1/2+y,1/2+z
1/2-x,y,1/2+z
1/2-x,1/2+y,z
-y,1/2+z,1/2+x
1/2-y,z,1/2+x
1/2-y,1/2+z,x
-z,1/2+x,1/2+y
1/2-z,x,1/2+y
1/2-z,1/2+x,y
-x,1/2+z,1/2+y
1/2-x,z,1/2+y
1/2-x,1/2+z,y
-y,1/2+x,1/2+z
1/2-y,x,1/2+z
1/2-y,1/2+x,z
-z,1/2+y,1/2+x
1/2-z,y,1/2+x
1/2-z,1/2+y,x
x,1/2-y,1/2+z
1/2+x,-y,1/2+z
1/2+x,1/2-y,z
y,1/2-z,1/2+x
1/2+y,-z,1/2+x
1/2+y,1/2-z,x
z,1/2-x,1/2+y
1/2+z,-x,1/2+y
1/2+z,1/2-x,y
x,1/2-z,1/2+y
1/2+x,-z,1/2+y
1/2+x,1/2-z,y
y,1/2-x,1/2+z
1/2+y,-x,1/2+z
1/2+y,1/2-x,z
z,1/2-y,1/2+x
1/2+z,-y,1/2+x
1/2+z,1/2-y,x
x,1/2+y,1/2-z
1/2+x,y,1/2-z
1/2+x,1/2+y,-z
y,1/2+z,1/2-x
1/2+y,z,1/2-x
1/2+y,1/2+z,-x
z,1/2+x,1/2-y
1/2+z,x,1/2-y
1/2+z,1/2+x,-y
x,1/2+z,1/2-y
1/2+x,z,1/2-y
1/2+x,1/2+z,-y
y,1/2+x,1/2-z
1/2+y,x,1/2-z
1/2+y,1/2+x,-z
z,1/2+y,1/2-x
1/2+z,y,1/2-x
1/2+z,1/2+y,-x
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_symmetry_multiplicity
_atom_site_Wyckoff_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
_atom_site_attached_hydrogens
_atom_site_calc_flag
Rb1 Rb1+ 4 a 0. 0. 0. 1. 0 d
Cl1 Cl1- 4 b 0.5 0.5 0.5 1. 0 d
loop_
_atom_type_symbol
_atom_type_oxidation_number
Rb1+ 1.000
Cl1- -1.000
loop_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 AMCSD 0016983
|
1010048.cif | #------------------------------------------------------------------------------
#$Date: 2020-11-09 12:59:39 +0200 (Mon, 09 Nov 2020) $
#$Revision: 259054 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/01/00/1010048.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_1010048
loop_
_publ_author_name
'Ott, H.'
_publ_section_title
;
Die Strukturen von MnO, MnS, AgF, NiS, SnJ4, SrCl2, BaF2;
Pr\"azisionsmessungen einiger Alkalihalogenide
;
_journal_coden_ASTM ZEKGAX
_journal_name_full
;
Zeitschrift f\"ur Kristallographie, Kristallgeometrie, Kristallphysik,
Kristallchemie
;
_journal_page_first 222
_journal_page_last 230
_journal_paper_doi 10.1524/zkri.1926.63.1.222
_journal_volume 63
_journal_year 1926
_chemical_formula_structural 'Rb Br'
_chemical_formula_sum 'Br Rb'
_chemical_name_systematic 'Rubidium bromide'
_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 6.855(3)
_cell_length_b 6.855(3)
_cell_length_c 6.855(3)
_cell_volume 322.1
_cod_depositor_comments
;
Marked entry as being related to AMCSD entry 0016984.
Antanas Vaitkus,
2020-11-09
Normalised the values of the _chemical_formula_structural and
_chemical_name_systematic data items.
Antanas Vaitkus,
2020-11-09
Updated bibliographic information.
Antanas Vaitkus,
2020-11-09
;
_cod_database_code 1010048
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
y,z,x
z,x,y
x,z,y
y,x,z
z,y,x
x,-y,-z
y,-z,-x
z,-x,-y
x,-z,-y
y,-x,-z
z,-y,-x
-x,y,-z
-y,z,-x
-z,x,-y
-x,z,-y
-y,x,-z
-z,y,-x
-x,-y,z
-y,-z,x
-z,-x,y
-x,-z,y
-y,-x,z
-z,-y,x
-x,-y,-z
-y,-z,-x
-z,-x,-y
-x,-z,-y
-y,-x,-z
-z,-y,-x
-x,y,z
-y,z,x
-z,x,y
-x,z,y
-y,x,z
-z,y,x
x,-y,z
y,-z,x
z,-x,y
x,-z,y
y,-x,z
z,-y,x
x,y,-z
y,z,-x
z,x,-y
x,z,-y
y,x,-z
z,y,-x
x,1/2+y,1/2+z
1/2+x,y,1/2+z
1/2+x,1/2+y,z
y,1/2+z,1/2+x
1/2+y,z,1/2+x
1/2+y,1/2+z,x
z,1/2+x,1/2+y
1/2+z,x,1/2+y
1/2+z,1/2+x,y
x,1/2+z,1/2+y
1/2+x,z,1/2+y
1/2+x,1/2+z,y
y,1/2+x,1/2+z
1/2+y,x,1/2+z
1/2+y,1/2+x,z
z,1/2+y,1/2+x
1/2+z,y,1/2+x
1/2+z,1/2+y,x
x,1/2-y,1/2-z
1/2+x,-y,1/2-z
1/2+x,1/2-y,-z
y,1/2-z,1/2-x
1/2+y,-z,1/2-x
1/2+y,1/2-z,-x
z,1/2-x,1/2-y
1/2+z,-x,1/2-y
1/2+z,1/2-x,-y
x,1/2-z,1/2-y
1/2+x,-z,1/2-y
1/2+x,1/2-z,-y
y,1/2-x,1/2-z
1/2+y,-x,1/2-z
1/2+y,1/2-x,-z
z,1/2-y,1/2-x
1/2+z,-y,1/2-x
1/2+z,1/2-y,-x
-x,1/2+y,1/2-z
1/2-x,y,1/2-z
1/2-x,1/2+y,-z
-y,1/2+z,1/2-x
1/2-y,z,1/2-x
1/2-y,1/2+z,-x
-z,1/2+x,1/2-y
1/2-z,x,1/2-y
1/2-z,1/2+x,-y
-x,1/2+z,1/2-y
1/2-x,z,1/2-y
1/2-x,1/2+z,-y
-y,1/2+x,1/2-z
1/2-y,x,1/2-z
1/2-y,1/2+x,-z
-z,1/2+y,1/2-x
1/2-z,y,1/2-x
1/2-z,1/2+y,-x
-x,1/2-y,1/2+z
1/2-x,-y,1/2+z
1/2-x,1/2-y,z
-y,1/2-z,1/2+x
1/2-y,-z,1/2+x
1/2-y,1/2-z,x
-z,1/2-x,1/2+y
1/2-z,-x,1/2+y
1/2-z,1/2-x,y
-x,1/2-z,1/2+y
1/2-x,-z,1/2+y
1/2-x,1/2-z,y
-y,1/2-x,1/2+z
1/2-y,-x,1/2+z
1/2-y,1/2-x,z
-z,1/2-y,1/2+x
1/2-z,-y,1/2+x
1/2-z,1/2-y,x
-x,1/2-y,1/2-z
1/2-x,-y,1/2-z
1/2-x,1/2-y,-z
-y,1/2-z,1/2-x
1/2-y,-z,1/2-x
1/2-y,1/2-z,-x
-z,1/2-x,1/2-y
1/2-z,-x,1/2-y
1/2-z,1/2-x,-y
-x,1/2-z,1/2-y
1/2-x,-z,1/2-y
1/2-x,1/2-z,-y
-y,1/2-x,1/2-z
1/2-y,-x,1/2-z
1/2-y,1/2-x,-z
-z,1/2-y,1/2-x
1/2-z,-y,1/2-x
1/2-z,1/2-y,-x
-x,1/2+y,1/2+z
1/2-x,y,1/2+z
1/2-x,1/2+y,z
-y,1/2+z,1/2+x
1/2-y,z,1/2+x
1/2-y,1/2+z,x
-z,1/2+x,1/2+y
1/2-z,x,1/2+y
1/2-z,1/2+x,y
-x,1/2+z,1/2+y
1/2-x,z,1/2+y
1/2-x,1/2+z,y
-y,1/2+x,1/2+z
1/2-y,x,1/2+z
1/2-y,1/2+x,z
-z,1/2+y,1/2+x
1/2-z,y,1/2+x
1/2-z,1/2+y,x
x,1/2-y,1/2+z
1/2+x,-y,1/2+z
1/2+x,1/2-y,z
y,1/2-z,1/2+x
1/2+y,-z,1/2+x
1/2+y,1/2-z,x
z,1/2-x,1/2+y
1/2+z,-x,1/2+y
1/2+z,1/2-x,y
x,1/2-z,1/2+y
1/2+x,-z,1/2+y
1/2+x,1/2-z,y
y,1/2-x,1/2+z
1/2+y,-x,1/2+z
1/2+y,1/2-x,z
z,1/2-y,1/2+x
1/2+z,-y,1/2+x
1/2+z,1/2-y,x
x,1/2+y,1/2-z
1/2+x,y,1/2-z
1/2+x,1/2+y,-z
y,1/2+z,1/2-x
1/2+y,z,1/2-x
1/2+y,1/2+z,-x
z,1/2+x,1/2-y
1/2+z,x,1/2-y
1/2+z,1/2+x,-y
x,1/2+z,1/2-y
1/2+x,z,1/2-y
1/2+x,1/2+z,-y
y,1/2+x,1/2-z
1/2+y,x,1/2-z
1/2+y,1/2+x,-z
z,1/2+y,1/2-x
1/2+z,y,1/2-x
1/2+z,1/2+y,-x
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_symmetry_multiplicity
_atom_site_Wyckoff_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
_atom_site_attached_hydrogens
_atom_site_calc_flag
Rb1 Rb1+ 4 a 0. 0. 0. 1. 0 d
Br1 Br1- 4 b 0.5 0.5 0.5 1. 0 d
loop_
_atom_type_symbol
_atom_type_oxidation_number
Rb1+ 1.000
Br1- -1.000
loop_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 AMCSD 0016984
|
1010049.cif | #------------------------------------------------------------------------------
#$Date: 2015-01-27 21:58:39 +0200 (Tue, 27 Jan 2015) $
#$Revision: 130149 $
#$URL: svn://www.crystallography.net/cod/cif/1/01/00/1010049.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_1010049
loop_
_publ_author_name
'Hoard, J L'
_publ_section_title
;
Structures of complex fluorides. Potassium heptafluocolumbate. The
Configuration of the heptafluocolumbate and heptafluortantalate
ions
;
_journal_coden_ASTM JACSAT
_journal_name_full 'Journal of the American Chemical Society'
_journal_page_first 1252
_journal_page_last 1259
_journal_paper_doi 10.1021/ja01874a073
_journal_volume 61
_journal_year 1939
_chemical_formula_structural 'K2 NB F7'
_chemical_formula_sum 'F7 K2 Nb'
_chemical_name_systematic 'POTASSIUM HEPTAFLUORONIOBATE'
_space_group_IT_number 14
_symmetry_cell_setting monoclinic
_symmetry_Int_Tables_number 14
_symmetry_space_group_name_Hall '-P 2ybc'
_symmetry_space_group_name_H-M 'P 1 21/c 1'
_cell_angle_alpha 90
_cell_angle_beta 90.(0)
_cell_angle_gamma 90
_cell_formula_units_Z 4
_cell_length_a 5.85
_cell_length_b 12.67
_cell_length_c 8.5
_cell_volume 630.0
_cod_database_code 1010049
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
-x,1/2+y,1/2-z
-x,-y,-z
x,1/2-y,1/2+z
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_symmetry_multiplicity
_atom_site_Wyckoff_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
_atom_site_attached_hydrogens
_atom_site_calc_flag
Nb1 Nb5+ 4 e 0.266 0.128 0.223 1. 0 d
K1 K1+ 4 e 0.236 0.44 0.188 1. 0 d
K2 K1+ 4 e 0.757 0.28 0.445 1. 0 d
F1 F1- 4 e 0.045 0.245 0.2 1. 0 d
F2 F1- 4 e 0.455 0.255 0.205 1. 0 d
F3 F1- 4 e 0.045 0.105 0.4 1. 0 d
F4 F1- 4 e 0.455 0.11 0.41 1. 0 d
F5 F1- 4 e 0.225 -0.025 0.215 1. 0 d
F6 F1- 4 e 0.18 0.11 0.005 1. 0 d
F7 F1- 4 e 0.55 0.075 0.125 1. 0 d
loop_
_atom_type_symbol
_atom_type_oxidation_number
Nb5+ 5.000
K1+ 1.000
F1- -1.000
|
1010050.cif | #------------------------------------------------------------------------------
#$Date: 2015-01-27 21:58:39 +0200 (Tue, 27 Jan 2015) $
#$Revision: 130149 $
#$URL: svn://www.crystallography.net/cod/cif/1/01/00/1010050.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_1010050
loop_
_publ_author_name
'Hoard, J L'
_publ_section_title
;
Structures of complex fluorides. Potassium heptafluocolumbate. The
Configuration of the heptafluocolumbate and heptafluortantalate
ions
;
_journal_coden_ASTM JACSAT
_journal_name_full 'Journal of the American Chemical Society'
_journal_page_first 1252
_journal_page_last 1259
_journal_paper_doi 10.1021/ja01874a073
_journal_volume 61
_journal_year 1939
_chemical_formula_structural 'K2 Ta F7'
_chemical_formula_sum 'F7 K2 Ta'
_chemical_name_systematic 'Potassium heptafluorotantalate'
_space_group_IT_number 14
_symmetry_cell_setting monoclinic
_symmetry_Int_Tables_number 14
_symmetry_space_group_name_Hall '-P 2ybc'
_symmetry_space_group_name_H-M 'P 1 21/c 1'
_cell_angle_alpha 90
_cell_angle_beta 90.(0)
_cell_angle_gamma 90
_cell_formula_units_Z 4
_cell_length_a 5.85
_cell_length_b 12.67
_cell_length_c 8.5
_cell_volume 630.0
_cod_database_code 1010050
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
-x,1/2+y,1/2-z
-x,-y,-z
x,1/2-y,1/2+z
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_symmetry_multiplicity
_atom_site_Wyckoff_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
_atom_site_attached_hydrogens
_atom_site_calc_flag
Ta1 Ta5+ 4 e 0.266 0.128 0.223 1. 0 d
K1 K1+ 4 e 0.236 0.44 0.188 1. 0 d
K2 K1+ 4 e 0.757 0.28 0.445 1. 0 d
F1 F1- 4 e 0.045 0.245 0.2 1. 0 d
F2 F1- 4 e 0.455 0.255 0.205 1. 0 d
F3 F1- 4 e 0.045 0.105 0.4 1. 0 d
F4 F1- 4 e 0.455 0.11 0.41 1. 0 d
F5 F1- 4 e 0.225 -0.025 0.215 1. 0 d
F6 F1- 4 e 0.18 0.11 0.005 1. 0 d
F7 F1- 4 e 0.55 0.075 0.125 1. 0 d
loop_
_atom_type_symbol
_atom_type_oxidation_number
Ta5+ 5.000
K1+ 1.000
F1- -1.000
|
1010051.cif | #------------------------------------------------------------------------------
#$Date: 2015-01-27 21:58:39 +0200 (Tue, 27 Jan 2015) $
#$Revision: 130149 $
#$URL: svn://www.crystallography.net/cod/cif/1/01/00/1010051.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_1010051
loop_
_publ_author_name
'Hassel, O'
'Kringstad, H'
_publ_section_title
;
Bemerkungen ueber den Kristallbau der Tetrahalogenide leichterer
Elemente.
;
_journal_coden_ASTM ZPCBAL
_journal_name_full
;
Zeitschrift fuer Physikalische Chemie, Abteilung B: Chemie der
Elementarprozesse, Aufbau der Materie
;
_journal_page_first 1
_journal_page_last 12
_journal_volume 13
_journal_year 1931
_chemical_formula_structural 'Si I4'
_chemical_formula_sum 'I4 Si'
_chemical_name_systematic 'Silicon 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 11.986(4)
_cell_length_b 11.986(4)
_cell_length_c 11.986(4)
_cell_volume 1722.0
_cod_database_code 1010051
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
Si1 Si4+ 8 c 0.125 0.125 0.125 1. 0 d
I1 I1- 24 d 0.242(2) 0.008(2) 0.008(2) 1. 0 d
I2 I1- 8 c 0.242(2) 0.242(2) 0.242(2) 1. 0 d
loop_
_atom_type_symbol
_atom_type_oxidation_number
Si4+ 4.000
I1- -1.000
|
1010052.cif | #------------------------------------------------------------------------------
#$Date: 2015-01-27 21:58:39 +0200 (Tue, 27 Jan 2015) $
#$Revision: 130149 $
#$URL: svn://www.crystallography.net/cod/cif/1/01/00/1010052.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_1010052
loop_
_publ_author_name
'Werker, W'
_publ_section_title
;
Die Kristallstruktur des Rb~2~ Sn I~6~ und Cs~2~ Sn I~6~
;
_journal_coden_ASTM RTCPA3
_journal_name_full
;
Recueil des Travaux Chimiques des Pays-Bas et de la Belgique
;
_journal_page_first 257
_journal_page_last 258
_journal_volume 58
_journal_year 1939
_chemical_formula_structural 'Rb2 Sn I6'
_chemical_formula_sum 'I6 Rb2 Sn'
_chemical_name_systematic 'Rubidium hexaiodostannate'
_space_group_IT_number 225
_symmetry_cell_setting cubic
_symmetry_Int_Tables_number 225
_symmetry_space_group_name_Hall '-F 4 2 3'
_symmetry_space_group_name_H-M 'F m -3 m'
_cell_angle_alpha 90
_cell_angle_beta 90
_cell_angle_gamma 90
_cell_formula_units_Z 4
_cell_length_a 11.60(1)
_cell_length_b 11.60(1)
_cell_length_c 11.60(1)
_cell_volume 1560.9
_cod_database_code 1010052
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
Sn1 Sn4+ 4 a 0. 0. 0. 1. 0 d
Rb1 Rb1+ 8 c 0.25 0.25 0.25 1. 0 d
I1 I1- 24 e 0.245(4) 0. 0. 1. 0 d
loop_
_atom_type_symbol
_atom_type_oxidation_number
Sn4+ 4.000
Rb1+ 1.000
I1- -1.000
|
1010053.cif | #------------------------------------------------------------------------------
#$Date: 2015-01-27 21:58:39 +0200 (Tue, 27 Jan 2015) $
#$Revision: 130149 $
#$URL: svn://www.crystallography.net/cod/cif/1/01/00/1010053.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_1010053
loop_
_publ_author_name
'Werker, W'
_publ_section_title
;
Die Kristallstruktur des Rb~2~ Sn I~6~ und Cs~2~ Sn I~6~
;
_journal_coden_ASTM RTCPA3
_journal_name_full
;
Recueil des Travaux Chimiques des Pays-Bas et de la Belgique
;
_journal_page_first 257
_journal_page_last 258
_journal_volume 58
_journal_year 1939
_chemical_formula_structural 'Cs2 Sn I6'
_chemical_formula_sum 'Cs2 I6 Sn'
_chemical_name_systematic 'Caesium hexaiodostannate'
_space_group_IT_number 225
_symmetry_cell_setting cubic
_symmetry_Int_Tables_number 225
_symmetry_space_group_name_Hall '-F 4 2 3'
_symmetry_space_group_name_H-M 'F m -3 m'
_cell_angle_alpha 90
_cell_angle_beta 90
_cell_angle_gamma 90
_cell_formula_units_Z 4
_cell_length_a 11.63(1)
_cell_length_b 11.63(1)
_cell_length_c 11.63(1)
_cell_volume 1573.0
_cod_database_code 1010053
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
Sn1 Sn4+ 4 a 0. 0. 0. 1. 0 d
Cs1 Cs1+ 8 c 0.25 0.25 0.25 1. 0 d
I1 I1- 24 e 0.245(4) 0. 0. 1. 0 d
loop_
_atom_type_symbol
_atom_type_oxidation_number
Sn4+ 4.000
Cs1+ 1.000
I1- -1.000
|
1010054.cif | #------------------------------------------------------------------------------
#$Date: 2016-02-18 17:37:37 +0200 (Thu, 18 Feb 2016) $
#$Revision: 176729 $
#$URL: svn://www.crystallography.net/cod/cif/1/01/00/1010054.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_1010054
loop_
_publ_author_name
'Ketelaar, J A A'
_publ_section_title
;
Die Kristallstruktur des Nickelbromids und -jodids
;
_journal_coden_ASTM ZEKGAX
_journal_name_full
;
Zeitschrift fuer Kristallographie, Kristallgeometrie, Kristallphysik,
Kristallchemie (-144,1977)
;
_journal_page_first 26
_journal_page_last 34
_journal_volume 88
_journal_year 1934
_chemical_formula_structural 'Ni Br2'
_chemical_formula_sum 'Br2 Ni'
_chemical_name_systematic 'Nickel bromide'
_space_group_IT_number 166
_symmetry_cell_setting trigonal
_symmetry_space_group_name_Hall '-R 3 2"'
_symmetry_space_group_name_H-M 'R -3 m :H'
_cell_angle_alpha 90
_cell_angle_beta 90
_cell_angle_gamma 120
_cell_formula_units_Z 3
_cell_length_a 3.715(10)
_cell_length_b 3.715(10)
_cell_length_c 18.30(4)
_cell_volume 218.7
_exptl_crystal_density_meas 5.1
_cod_original_sg_symbol_H-M 'R -3 m H'
_cod_database_code 1010054
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
-y,x-y,z
y-x,-x,z
-y,-x,z
x,x-y,z
y-x,y,z
-x,-y,-z
y,y-x,-z
x-y,x,-z
y,x,-z
-x,y-x,-z
x-y,-y,-z
1/3+x,2/3+y,2/3+z
2/3+x,1/3+y,1/3+z
1/3-y,2/3+x-y,2/3+z
2/3-y,1/3+x-y,1/3+z
1/3-x+y,2/3-x,2/3+z
2/3-x+y,1/3-x,1/3+z
1/3-y,2/3-x,2/3+z
2/3-y,1/3-x,1/3+z
1/3+x,2/3+x-y,2/3+z
2/3+x,1/3+x-y,1/3+z
1/3-x+y,2/3+y,2/3+z
2/3-x+y,1/3+y,1/3+z
1/3-x,2/3-y,2/3-z
2/3-x,1/3-y,1/3-z
1/3+y,2/3-x+y,2/3-z
2/3+y,1/3-x+y,1/3-z
1/3+x-y,2/3+x,2/3-z
2/3+x-y,1/3+x,1/3-z
1/3+y,2/3+x,2/3-z
2/3+y,1/3+x,1/3-z
1/3-x,2/3-x+y,2/3-z
2/3-x,1/3-x+y,1/3-z
1/3+x-y,2/3-y,2/3-z
2/3+x-y,1/3-y,1/3-z
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_symmetry_multiplicity
_atom_site_Wyckoff_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
_atom_site_attached_hydrogens
_atom_site_calc_flag
Ni1 Ni2+ 3 a 0. 0. 0. 1. 0 d
Br1 Br1- 6 c 0. 0. 0.255(3) 1. 0 d
loop_
_atom_type_symbol
_atom_type_oxidation_number
Ni2+ 2.000
Br1- -1.000
|
1010055.cif | #------------------------------------------------------------------------------
#$Date: 2016-02-14 16:26:36 +0200 (Sun, 14 Feb 2016) $
#$Revision: 176435 $
#$URL: svn://www.crystallography.net/cod/cif/1/01/00/1010055.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_1010055
loop_
_publ_author_name
'Ketelaar, J A A'
_publ_section_title
;
Die Kristallstruktur des Nickelbromids und -jodids
;
_journal_coden_ASTM ZEKGAX
_journal_name_full
;
Zeitschrift fuer Kristallographie, Kristallgeometrie, Kristallphysik,
Kristallchemie (-144,1977)
;
_journal_page_first 26
_journal_page_last 34
_journal_volume 88
_journal_year 1934
_chemical_formula_structural '(Ni Br2)0.3333'
_chemical_formula_sum 'Br0.6666 Ni0.3333'
_chemical_name_systematic 'Nickel bromide'
_space_group_IT_number 175
_symmetry_cell_setting hexagonal
_symmetry_Int_Tables_number 175
_symmetry_space_group_name_Hall '-P 6'
_symmetry_space_group_name_H-M 'P 6/m'
_cell_angle_alpha 90
_cell_angle_beta 90
_cell_angle_gamma 120
_cell_formula_units_Z 1
_cell_length_a 2.110(5)
_cell_length_b 2.110(5)
_cell_length_c 6.08(1)
_cell_volume 23.4
_cod_original_formula_sum 'Br.6666 Ni.3333'
_cod_database_code 1010055
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
-x,-y,-z
y,y-x,-z
x-y,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
Ni1 Ni2+ 1 a 0. 0. 0. 0.333 0 d
Br1 Br1- 2 e 0. 0. 0.258 0.333 0 d
loop_
_atom_type_symbol
_atom_type_oxidation_number
Ni2+ 2.000
Br1- -1.000
|
1010056.cif | #------------------------------------------------------------------------------
#$Date: 2016-02-18 17:37:37 +0200 (Thu, 18 Feb 2016) $
#$Revision: 176729 $
#$URL: svn://www.crystallography.net/cod/cif/1/01/00/1010056.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_1010056
loop_
_publ_author_name
'Ketelaar, J A A'
_publ_section_title
;
Die Kristallstruktur des Nickelbromids und -jodids
;
_journal_coden_ASTM ZEKGAX
_journal_name_full
;
Zeitschrift fuer Kristallographie, Kristallgeometrie, Kristallphysik,
Kristallchemie (-144,1977)
;
_journal_page_first 26
_journal_page_last 34
_journal_volume 88
_journal_year 1934
_chemical_formula_structural 'Ni I2'
_chemical_formula_sum 'I2 Ni'
_chemical_name_systematic 'Nickel iodide'
_space_group_IT_number 166
_symmetry_cell_setting trigonal
_symmetry_space_group_name_Hall '-R 3 2"'
_symmetry_space_group_name_H-M 'R -3 m :H'
_cell_angle_alpha 90
_cell_angle_beta 90
_cell_angle_gamma 120
_cell_formula_units_Z 3
_cell_length_a 3.895(10)
_cell_length_b 3.895(10)
_cell_length_c 19.63(4)
_cell_volume 257.9
_exptl_crystal_density_meas 5.83
_cod_original_sg_symbol_H-M 'R -3 m H'
_cod_database_code 1010056
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
-y,x-y,z
y-x,-x,z
-y,-x,z
x,x-y,z
y-x,y,z
-x,-y,-z
y,y-x,-z
x-y,x,-z
y,x,-z
-x,y-x,-z
x-y,-y,-z
1/3+x,2/3+y,2/3+z
2/3+x,1/3+y,1/3+z
1/3-y,2/3+x-y,2/3+z
2/3-y,1/3+x-y,1/3+z
1/3-x+y,2/3-x,2/3+z
2/3-x+y,1/3-x,1/3+z
1/3-y,2/3-x,2/3+z
2/3-y,1/3-x,1/3+z
1/3+x,2/3+x-y,2/3+z
2/3+x,1/3+x-y,1/3+z
1/3-x+y,2/3+y,2/3+z
2/3-x+y,1/3+y,1/3+z
1/3-x,2/3-y,2/3-z
2/3-x,1/3-y,1/3-z
1/3+y,2/3-x+y,2/3-z
2/3+y,1/3-x+y,1/3-z
1/3+x-y,2/3+x,2/3-z
2/3+x-y,1/3+x,1/3-z
1/3+y,2/3+x,2/3-z
2/3+y,1/3+x,1/3-z
1/3-x,2/3-x+y,2/3-z
2/3-x,1/3-x+y,1/3-z
1/3+x-y,2/3-y,2/3-z
2/3+x-y,1/3-y,1/3-z
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_symmetry_multiplicity
_atom_site_Wyckoff_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
_atom_site_attached_hydrogens
_atom_site_calc_flag
Ni1 Ni2+ 3 a 0. 0. 0. 1. 0 d
I1 I1- 6 c 0. 0. 0.250(5) 1. 0 d
loop_
_atom_type_symbol
_atom_type_oxidation_number
Ni2+ 2.000
I1- -1.000
|
1010057.cif | #------------------------------------------------------------------------------
#$Date: 2017-10-15 03:23:08 +0300 (Sun, 15 Oct 2017) $
#$Revision: 202022 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/01/00/1010057.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_1010057
loop_
_publ_author_name
'Kolkmeijer, N H'
'Bijvoet, J M'
'Karssen, A'
_publ_section_title
;
Investigation by means of X-Rays of the crystal structure of sodium-
chlorate and sodium-bromate.
;
_journal_coden_ASTM PKNAAU
_journal_name_full
;
Proceedings of the Koninklijke Nederlandse Academie van Wetenschappen
;
_journal_page_first 644
_journal_page_last 653
_journal_volume 23
_journal_year 1920
_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
_exptl_crystal_density_meas 2.5
_cod_database_code 1010057
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 0.083 0.083 0.083 1. 0 d
Cl1 Cl5+ 4 a 0.417 0.417 0.417 1. 0 d
O1 O2- 12 b 0.5 0.417 0.306 1. 0 d
loop_
_atom_type_symbol
_atom_type_oxidation_number
Na1+ 1.000
Cl5+ 5.000
O2- -2.000
loop_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 MPOD 1000129
2 MPOD 1000222
|
1010058.cif | #------------------------------------------------------------------------------
#$Date: 2017-10-15 03:23:08 +0300 (Sun, 15 Oct 2017) $
#$Revision: 202022 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/01/00/1010058.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_1010058
loop_
_publ_author_name
'Kolkmeijer, N H'
'Bijvoet, J M'
'Karssen, A'
_publ_section_title
;
Investigation by means of X-Rays of the crystal structure of sodium-
chlorate and sodium-bromate.
;
_journal_coden_ASTM PKNAAU
_journal_name_full
;
Proceedings of the Koninklijke Nederlandse Academie van Wetenschappen
;
_journal_page_first 644
_journal_page_last 653
_journal_volume 23
_journal_year 1920
_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 6.74
_cell_length_b 6.74
_cell_length_c 6.74
_cell_volume 306.2
_exptl_crystal_density_meas 3.25
_cod_database_code 1010058
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 0.083 0.083 0.083 1. 0 d
Br1 Br5+ 4 a 0.417 0.417 0.417 1. 0 d
O1 O2- 12 b 0.5 0.417 0.306 1. 0 d
loop_
_atom_type_symbol
_atom_type_oxidation_number
Na1+ 1.000
Br5+ 5.000
O2- -2.000
loop_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 MPOD 1000223
|
1010059.cif | #------------------------------------------------------------------------------
#$Date: 2018-07-16 15:57:11 +0300 (Mon, 16 Jul 2018) $
#$Revision: 209052 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/01/00/1010059.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_1010059
loop_
_publ_author_name
'de Smedt, J.'
'Keesom, W. H.'
_publ_section_title
;
The structure of solid nitrous oxide and carbon dioxide
;
_journal_coden_ASTM PKNAAU
_journal_name_full
;
Proceedings of the Koninklijke Nederlandse Akademie van Wetenschappen
;
_journal_page_first 839
_journal_page_last 846
_journal_volume 27
_journal_year 1924
_chemical_formula_structural 'N2 O'
_chemical_formula_sum 'N2 O'
_chemical_name_systematic 'Nitrogen(I) oxide'
_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 5.72
_cell_length_b 5.72
_cell_length_c 5.72
_cell_volume 187.1
_cod_depositor_comments
;
Merging entries 1010149-1010150 with entries 1010059-1010060 and marking
entries 1010149-1010150 as duplicates of entries 1010059-1010060.
Antanas Vaitkus,
2018-07-16
;
_cod_database_code 1010059
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
O1 O2- 4 a 0 0 0 1 d
N1 N1+ 8 c 0.117 0.117 0.117 1 d
loop_
_atom_type_symbol
_atom_type_oxidation_number
O2- -2
N1+ 1
loop_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 AMCSD 0016995
|
1010060.cif | #------------------------------------------------------------------------------
#$Date: 2018-07-16 15:57:11 +0300 (Mon, 16 Jul 2018) $
#$Revision: 209052 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/01/00/1010060.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_1010060
loop_
_publ_author_name
'de Smedt, J.'
'Keesom, W. H.'
_publ_section_title
;
The structure of solid nitrous oxide and carbon dioxide
;
_journal_coden_ASTM PKNAAU
_journal_name_full
;
Proceedings of the Koninklijke Nederlandse Akademie van Wetenschappen
;
_journal_page_first 839
_journal_page_last 846
_journal_volume 27
_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 5.63
_cell_length_b 5.63
_cell_length_c 5.63
_cell_volume 178.5
_exptl_crystal_density_meas 1.63
_cod_depositor_comments
;
Merging entries 1010149-1010150 with entries 1010059-1010060 and marking
entries 1010149-1010150 as duplicates of entries 1010059-1010060.
Antanas Vaitkus,
2018-07-16
;
_cod_database_code 1010060
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 0016996
|
1010061.cif | #------------------------------------------------------------------------------
#$Date: 2015-01-27 21:58:39 +0200 (Tue, 27 Jan 2015) $
#$Revision: 130149 $
#$URL: svn://www.crystallography.net/cod/cif/1/01/00/1010061.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_1010061
loop_
_publ_author_name
'Jaeger, F M'
'Terpstra, P'
'Westenbrink, H G K'
_publ_section_title
;
On the crystal structure of germanium-tetraiodide
;
_journal_coden_ASTM PKNAAU
_journal_name_full
;
Proceedings of the Koninklijke Nederlandse Academie van Wetenschappen
;
_journal_page_first 747
_journal_page_last 766
_journal_volume 28
_journal_year 1925
_chemical_formula_structural 'GE I4'
_chemical_formula_sum 'Ge I4'
_chemical_name_systematic 'GERMANIUM TETRAIODIDE'
_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 11.89
_cell_length_b 11.89
_cell_length_c 11.89
_cell_volume 1680.9
_exptl_crystal_density_meas 4.32
_cod_database_code 1010061
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
Ge1 Ge4+ 8 c 0.125 0.125 0.125 1. 0 d
I1 I1- 8 c 0.25 0.25 0.25 1. 0 d
I2 I1- 24 d 0. 0. 0.25 1. 0 d
loop_
_atom_type_symbol
_atom_type_oxidation_number
Ge4+ 4.000
I1- -1.000
|
1010062.cif | #------------------------------------------------------------------------------
#$Date: 2015-01-27 21:58:39 +0200 (Tue, 27 Jan 2015) $
#$Revision: 130149 $
#$URL: svn://www.crystallography.net/cod/cif/1/01/00/1010062.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_1010062
loop_
_publ_author_name
'Terpstra, P'
'Westenbrink, H G K'
_publ_section_title 'On the crystal-structure of lead-iodide'
_journal_coden_ASTM PKNAAU
_journal_name_full
;
Proceedings of the Koninklijke Nederlandse Academie van Wetenschappen
;
_journal_page_first 431
_journal_page_last 442
_journal_volume 29
_journal_year 1926
_chemical_formula_structural 'Pb I2'
_chemical_formula_sum 'I2 Pb'
_chemical_name_systematic 'Lead 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 4.59
_cell_length_b 4.59
_cell_length_c 6.78
_cell_volume 123.7
_exptl_crystal_density_meas 6.18
_cod_database_code 1010062
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
Pb1 Pb2+ 1 a 0. 0. 0. 1. 0 d
I1 I1- 2 d 0.3333 0.6667 0.2 1. 0 d
loop_
_atom_type_symbol
_atom_type_oxidation_number
Pb2+ 2.000
I1- -1.000
|
1010063.cif | #------------------------------------------------------------------------------
#$Date: 2016-02-18 17:37:37 +0200 (Thu, 18 Feb 2016) $
#$Revision: 176729 $
#$URL: svn://www.crystallography.net/cod/cif/1/01/00/1010063.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_1010063
loop_
_publ_author_name
'Bijvoet, J M'
'Claassen, A'
'Karssen, A'
_publ_section_title
;
The crystal structure of red mercuric iodide
;
_journal_coden_ASTM PKNAAU
_journal_name_full
;
Proceedings of the Koninklijke Nederlandse Academie van Wetenschappen
;
_journal_page_first 529
_journal_page_last 546
_journal_volume 29
_journal_year 1926
_chemical_formula_structural 'HG I2'
_chemical_formula_sum 'Hg I2'
_chemical_name_systematic 'MERCURY DIIODIDE'
_space_group_IT_number 137
_symmetry_cell_setting tetragonal
_symmetry_space_group_name_Hall 'P 4n 2n -1n'
_symmetry_space_group_name_H-M 'P 42/n m c :1'
_cell_angle_alpha 90
_cell_angle_beta 90
_cell_angle_gamma 90
_cell_formula_units_Z 2
_cell_length_a 4.357(4)
_cell_length_b 4.357(4)
_cell_length_c 12.36(1)
_cell_volume 234.6
_exptl_crystal_density_meas 6.29
_cod_original_sg_symbol_H-M 'P 42/n m c S'
_cod_database_code 1010063
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
-x,-y,z
1/2+x,1/2+y,1/2-z
1/2-x,1/2-y,1/2-z
-x,y,z
x,-y,z
1/2-x,1/2+y,1/2-z
1/2+x,1/2-y,1/2-z
-y,x,-z
y,-x,-z
1/2-y,1/2+x,1/2+z
1/2+y,1/2-x,1/2+z
y,x,-z
-y,-x,-z
1/2+y,1/2+x,1/2+z
1/2-y,1/2-x,1/2+z
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_symmetry_multiplicity
_atom_site_Wyckoff_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
_atom_site_attached_hydrogens
_atom_site_calc_flag
Hg1 Hg2+ 2 a 0. 0. 0. 1. 0 d
I1 I1- 4 d 0. 0.5 0.139(7) 1. 0 d
loop_
_atom_type_symbol
_atom_type_oxidation_number
Hg2+ 2.000
I1- -1.000
|
1010064.cif | #------------------------------------------------------------------------------
#$Date: 2017-10-16 01:16:12 +0300 (Mon, 16 Oct 2017) $
#$Revision: 202026 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/01/00/1010064.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_1010064
loop_
_publ_author_name
'Bijvoet, J M'
'Claassen, A'
'Karssen, A'
_publ_section_title
;
The scattering power of lithium and oxygen, determined from the
diffraction-intensities of powdered lithiumoxide.
;
_journal_coden_ASTM PKNAAU
_journal_name_full
;
Proceedings of the Koninklijke Nederlandse Academie van Wetenschappen
;
_journal_page_first 1286
_journal_page_last 1292
_journal_volume 29
_journal_year 1926
_chemical_formula_structural 'LI2 O'
_chemical_formula_sum 'Li2 O'
_chemical_name_systematic 'LITHIUM OXIDE'
_space_group_IT_number 225
_symmetry_cell_setting cubic
_symmetry_Int_Tables_number 225
_symmetry_space_group_name_Hall '-F 4 2 3'
_symmetry_space_group_name_H-M 'F m -3 m'
_cell_angle_alpha 90
_cell_angle_beta 90
_cell_angle_gamma 90
_cell_formula_units_Z 4
_cell_length_a 4.61
_cell_length_b 4.61
_cell_length_c 4.61
_cell_volume 98.0
_exptl_crystal_density_meas 2.1
_cod_database_code 1010064
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
O1 O2- 4 a 0. 0. 0. 1. 0 d
Li1 Li1+ 8 c 0.25 0.25 0.25 1. 0 d
loop_
_atom_type_symbol
_atom_type_oxidation_number
O2- -2.000
Li1+ 1.000
loop_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 ChemSpider 145811
2 AMCSD 0017000
|
1010065.cif | #------------------------------------------------------------------------------
#$Date: 2015-01-27 21:58:39 +0200 (Tue, 27 Jan 2015) $
#$Revision: 130149 $
#$URL: svn://www.crystallography.net/cod/cif/1/01/00/1010065.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_1010065
loop_
_publ_author_name
'Jaeger, F M'
'Beintema, J'
_publ_section_title
;
The crystalstructure of cesium-, thallium- and rubidiumperrhenates
;
_journal_coden_ASTM PKNAAU
_journal_name_full
;
Proceedings of the Koninklijke Nederlandse Academie van Wetenschappen
;
_journal_page_first 523
_journal_page_last 528
_journal_volume 36
_journal_year 1933
_chemical_formula_structural 'CS RE O4'
_chemical_formula_sum 'Cs O4 Re'
_chemical_name_systematic 'Caesium rhenate'
_space_group_IT_number 62
_symmetry_cell_setting orthorhombic
_symmetry_Int_Tables_number 62
_symmetry_space_group_name_Hall '-P 2ac 2n'
_symmetry_space_group_name_H-M 'P n m a'
_cell_angle_alpha 90
_cell_angle_beta 90
_cell_angle_gamma 90
_cell_formula_units_Z 4
_cell_length_a 5.73
_cell_length_b 5.98
_cell_length_c 14.26
_cell_volume 488.6
_cod_database_code 1010065
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
1/2+x,1/2-y,1/2-z
-x,1/2+y,-z
1/2-x,-y,1/2+z
-x,-y,-z
1/2-x,1/2+y,1/2+z
x,1/2-y,z
1/2+x,y,1/2-z
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_symmetry_multiplicity
_atom_site_Wyckoff_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
_atom_site_attached_hydrogens
_atom_site_calc_flag
Cs1 Cs1+ 4 c 0.042 0.25 0.125 1. 0 d
Re1 Re7+ 4 c -0.042 0.25 0.625 1. 0 d
O1 O2- 8 d -1. -1. -1. 2. 0 dum
loop_
_atom_type_symbol
_atom_type_oxidation_number
Cs1+ 1.000
Re7+ 7.000
O2- -2.000
|
1010066.cif | #------------------------------------------------------------------------------
#$Date: 2015-01-27 21:58:39 +0200 (Tue, 27 Jan 2015) $
#$Revision: 130149 $
#$URL: svn://www.crystallography.net/cod/cif/1/01/00/1010066.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_1010066
loop_
_publ_author_name
'Jaeger, F M'
'Beintema, J'
_publ_section_title
;
The crystalstructure of cesium-, thallium- and rubidiumperrhenates
;
_journal_coden_ASTM PKNAAU
_journal_name_full
;
Proceedings of the Koninklijke Nederlandse Academie van Wetenschappen
;
_journal_page_first 523
_journal_page_last 528
_journal_volume 36
_journal_year 1933
_chemical_formula_structural 'TL RE O4'
_chemical_formula_sum 'O4 Re Tl'
_chemical_name_systematic 'Thallous rhenate'
_space_group_IT_number 62
_symmetry_cell_setting orthorhombic
_symmetry_Int_Tables_number 62
_symmetry_space_group_name_Hall '-P 2ac 2n'
_symmetry_space_group_name_H-M 'P n m a'
_cell_angle_alpha 90
_cell_angle_beta 90
_cell_angle_gamma 90
_cell_formula_units_Z 4
_cell_length_a 5.63
_cell_length_b 5.8
_cell_length_c 13.33
_cell_volume 435.3
_cod_database_code 1010066
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
1/2+x,1/2-y,1/2-z
-x,1/2+y,-z
1/2-x,-y,1/2+z
-x,-y,-z
1/2-x,1/2+y,1/2+z
x,1/2-y,z
1/2+x,y,1/2-z
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_symmetry_multiplicity
_atom_site_Wyckoff_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
_atom_site_attached_hydrogens
_atom_site_calc_flag
Tl1 Tl1+ 4 c 0. 0.25 0.125 1. 0 d
Re1 Re7+ 4 c 0. 0.25 0.625 1. 0 d
O1 O2- 8 d -1. -1. -1. 2. 0 dum
loop_
_atom_type_symbol
_atom_type_oxidation_number
Tl1+ 1.000
Re7+ 7.000
O2- -2.000
|
1010067.cif | #------------------------------------------------------------------------------
#$Date: 2016-02-18 17:37:37 +0200 (Thu, 18 Feb 2016) $
#$Revision: 176729 $
#$URL: svn://www.crystallography.net/cod/cif/1/01/00/1010067.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_1010067
loop_
_publ_author_name
'Jaeger, F M'
'Beintema, J'
_publ_section_title
;
The crystalstructure of cesium-, thallium- and rubidiumperrhenates
;
_journal_coden_ASTM PKNAAU
_journal_name_full
;
Proceedings of the Koninklijke Nederlandse Academie van Wetenschappen
;
_journal_page_first 523
_journal_page_last 528
_journal_volume 36
_journal_year 1933
_chemical_formula_structural 'RB RE O4'
_chemical_formula_sum 'O4 Rb Re'
_chemical_name_systematic 'Rubidium rhenate'
_space_group_IT_number 88
_symmetry_cell_setting tetragonal
_symmetry_Int_Tables_number 88
_symmetry_space_group_name_Hall '-I 4ad'
_symmetry_space_group_name_H-M 'I 41/a :2'
_cell_angle_alpha 90
_cell_angle_beta 90
_cell_angle_gamma 90
_cell_formula_units_Z 4
_cell_length_a 5.8
_cell_length_b 5.8
_cell_length_c 13.17
_cell_volume 443.0
_cod_original_sg_symbol_H-M 'I 41/a Z'
_cod_database_code 1010067
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
-x,1/2-y,z
3/4-y,1/4+x,1/4+z
1/4+y,1/4-x,1/4+z
-x,-y,-z
x,1/2+y,-z
1/4+y,3/4-x,3/4-z
3/4-y,3/4+x,3/4-z
1/2+x,1/2+y,1/2+z
1/2-x,-y,1/2+z
1/4-y,3/4+x,3/4+z
3/4+y,3/4-x,3/4+z
1/2-x,1/2-y,1/2-z
1/2+x,y,1/2-z
3/4+y,1/4-x,1/4-z
1/4-y,1/4+x,1/4-z
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
? ? ? ?
|
1010068.cif | #------------------------------------------------------------------------------
#$Date: 2017-10-16 01:16:12 +0300 (Mon, 16 Oct 2017) $
#$Revision: 202026 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/01/00/1010068.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_1010068
loop_
_publ_author_name
'Keesom, W H'
'Taconis, K W'
_publ_section_title 'On the structure of solid chlorine'
_journal_coden_ASTM PKNAAU
_journal_name_full
;
Proceedings of the Koninklijke Nederlandse Academie van Wetenschappen
;
_journal_page_first 314
_journal_page_last 314
_journal_volume 39
_journal_year 1936
_chemical_formula_structural CL2
_chemical_formula_sum Cl2
_chemical_name_systematic Dichlorine
_space_group_IT_number 138
_symmetry_cell_setting tetragonal
_symmetry_space_group_name_Hall 'P 4n 2ab -1n'
_symmetry_space_group_name_H-M 'P 42/n c m :1'
_cell_angle_alpha 90
_cell_angle_beta 90
_cell_angle_gamma 90
_cell_formula_units_Z 8
_cell_length_a 8.56
_cell_length_b 8.56
_cell_length_c 6.12
_cell_volume 448.4
_cod_original_sg_symbol_H-M 'P 42/n c m S'
_cod_database_code 1010068
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
-x,y,1/2+z
1/2-x,1/2+y,-z
1/2+x,1/2+y,1/2-z
-x,-y,z
x,-y,1/2+z
1/2+x,1/2-y,-z
1/2-x,1/2-y,1/2-z
-y,x,-z
-y,-x,1/2-z
1/2-y,1/2-x,z
1/2-y,1/2+x,1/2+z
y,-x,-z
y,x,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
Cl1 Cl0 16 j 0.125 0.167 0.107 1. 0 d
loop_
_atom_type_symbol
_atom_type_oxidation_number
Cl0 0.000
loop_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 ChemSpider 22933
2 AMCSD 0017003
|
1010069.cif | #------------------------------------------------------------------------------
#$Date: 2015-01-27 21:58:39 +0200 (Tue, 27 Jan 2015) $
#$Revision: 130149 $
#$URL: svn://www.crystallography.net/cod/cif/1/01/00/1010069.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_1010069
loop_
_publ_author_name
'Beintema, J'
_publ_section_title
;
On the crystal-structure of magnesium- and nickelantimonate.
;
_journal_coden_ASTM PKNAAU
_journal_name_full
;
Proceedings of the Koninklijke Nederlandse Academie van Wetenschappen
;
_journal_page_first 241
_journal_page_last 252
_journal_volume 39
_journal_year 1936
_chemical_formula_structural 'MG (H2 O)6 (SB (O H)6 )2'
_chemical_formula_sum 'H24 Mg O18 Sb2'
_chemical_name_systematic 'Magnesium hexahydroxyantimonate hexahydrate'
_space_group_IT_number 162
_symmetry_cell_setting trigonal
_symmetry_Int_Tables_number 162
_symmetry_space_group_name_Hall '-P 3 2'
_symmetry_space_group_name_H-M 'P -3 1 m'
_cell_angle_alpha 90
_cell_angle_beta 90
_cell_angle_gamma 120
_cell_formula_units_Z 6
_cell_length_a 16.079
_cell_length_b 16.079
_cell_length_c 9.841
_cell_volume 2203.4
_exptl_crystal_density_meas 2.6
_cod_database_code 1010069
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
-y,x-y,z
y-x,-x,z
y,x,z
-x,y-x,z
x-y,-y,z
-x,-y,-z
y,y-x,-z
x-y,x,-z
-y,-x,-z
x,x-y,-z
y-x,y,-z
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_symmetry_multiplicity
_atom_site_Wyckoff_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
_atom_site_attached_hydrogens
_atom_site_calc_flag
Mg1 Mg2+ 6 k 0.3333 0. 0. 1. 0 d
Sb1 Sb5+ 1 a 0. 0. 0. 1. 0 d
Sb2 Sb5+ 1 b 0. 0. 0.5 1. 0 d
Sb3 Sb5+ 2 c 0.3333 0.6667 0. 1. 0 d
Sb4 Sb5+ 2 d 0.3333 0.6667 0.5 1. 0 d
Sb5 Sb5+ 6 k 0.3333 0. 0.5 1. 0 d
O1 O2- 6 k 0.1111 0. 0.125 1. 0 d
O2 O2- 6 ? -1. -1. -1. 17. 0 dum
H1 H1+ 12 l -1. -1. -1. 12. 0 dum
loop_
_atom_type_symbol
_atom_type_oxidation_number
Mg2+ 2.000
Sb5+ 5.000
O2- -2.000
H1+ 1.000
|
1010070.cif | #------------------------------------------------------------------------------
#$Date: 2016-02-14 16:26:36 +0200 (Sun, 14 Feb 2016) $
#$Revision: 176435 $
#$URL: svn://www.crystallography.net/cod/cif/1/01/00/1010070.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_1010070
loop_
_publ_author_name
'Beintema, J'
_publ_section_title
;
On the crystal structure of barium antimonate.
;
_journal_coden_ASTM PKNAAU
_journal_name_full
;
Proceedings of the Koninklijke Nederlandse Academie van Wetenschappen
;
_journal_page_first 652
_journal_page_last 661
_journal_volume 39
_journal_year 1936
_chemical_formula_structural 'BA (H2 O)2 (SB (O H)6 )2'
_chemical_formula_sum 'Ba H16 O14 Sb2'
_chemical_name_systematic 'Barium hexahydroxyantimonate dihydrate'
_symmetry_cell_setting monoclinic
_symmetry_Int_Tables_number 15
_symmetry_space_group_name_H-M 'I 1 2/a 1 S'
_cell_angle_alpha 90
_cell_angle_beta 87.3
_cell_angle_gamma 90
_cell_formula_units_Z 4
_cell_length_a 9.961
_cell_length_b 12.506
_cell_length_c 10.129
_cell_volume 1260.4
_exptl_crystal_density_meas 3.22
_cod_original_formula_sum 'H16 Ba O14 Sb2'
_cod_database_code 1010070
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
-x,y,-z
1/2-x,-y,-z
1/2+x,-y,z
1/2+x,1/2+y,1/2+z
1/2-x,1/2+y,1/2-z
-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
Ba1 Ba2+ 4 e 0. 0.25 0. 1. 0 d
Sb1 Sb5+ 8 f 0. 0. 0.25 1. 0 d
O1 O2- 8 f -1. -1. -1. 7. 0 dum
H1 H1+ 8 f -1. -1. -1. 8. 0 dum
loop_
_atom_type_symbol
_atom_type_oxidation_number
Ba2+ 2.000
Sb5+ 5.000
O2- -2.000
H1+ 1.000
|
1010071.cif | #------------------------------------------------------------------------------
#$Date: 2017-10-13 02:32:00 +0300 (Fri, 13 Oct 2017) $
#$Revision: 201954 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/01/00/1010071.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_1010071
loop_
_publ_author_name
'Keesom, W. H.'
'Taconis, K. W.'
_publ_section_title
;
On the crystal structure of solid oxygen-\g
;
_journal_coden_ASTM PKNAAU
_journal_name_full
;
Proceedings of the Koninklijke Nederlandse Academie van Wetenschappen
;
_journal_page_first 149
_journal_page_last 149
_journal_volume 39
_journal_year 1936
_chemical_formula_structural O2
_chemical_formula_sum O2
_chemical_name_systematic 'Dioxygen - \g'
_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 6.83
_cell_length_b 6.83
_cell_length_c 6.83
_cell_volume 318.6
_cod_database_code 1010071
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
? ? ? ?
loop_
_cod_related_entry_id
_cod_related_entry_code
_cod_related_entry_database
1 952 ChemSpider
|
1010072.cif | #------------------------------------------------------------------------------
#$Date: 2015-01-27 21:58:39 +0200 (Tue, 27 Jan 2015) $
#$Revision: 130149 $
#$URL: svn://www.crystallography.net/cod/cif/1/01/00/1010072.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_1010072
loop_
_publ_author_name
'Ferrari, A'
_publ_section_title 'Sugli esacloroaurati misti'
_journal_coden_ASTM GCITA9
_journal_name_full 'Gazzetta Chimica Italiana'
_journal_page_first 94
_journal_page_last 98
_journal_volume 67
_journal_year 1937
_chemical_formula_structural 'Cs2 Au2 Cl6'
_chemical_formula_sum 'Au2 Cl6 Cs2'
_chemical_name_systematic 'Caesium gold chloride (2/1/3)'
_space_group_IT_number 202
_symmetry_cell_setting cubic
_symmetry_Int_Tables_number 202
_symmetry_space_group_name_Hall '-F 2 2 3'
_symmetry_space_group_name_H-M 'F m -3'
_cell_angle_alpha 90
_cell_angle_beta 90
_cell_angle_gamma 90
_cell_formula_units_Z 4
_cell_length_a 10.46
_cell_length_b 10.46
_cell_length_c 10.46
_cell_volume 1144.4
_cod_database_code 1010072
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
y,z,x
z,x,y
-x,-y,-z
-y,-z,-x
-z,-x,-y
x,-y,-z
y,-z,-x
z,-x,-y
-x,y,z
-y,z,x
-z,x,y
-x,y,-z
-y,z,-x
-z,x,-y
x,-y,z
y,-z,x
z,-x,y
-x,-y,z
-y,-z,x
-z,-x,y
x,y,-z
y,z,-x
z,x,-y
x,1/2+y,1/2+z
1/2+x,y,1/2+z
1/2+x,1/2+y,z
y,1/2+z,1/2+x
1/2+y,z,1/2+x
1/2+y,1/2+z,x
z,1/2+x,1/2+y
1/2+z,x,1/2+y
1/2+z,1/2+x,y
-x,1/2-y,1/2-z
1/2-x,-y,1/2-z
1/2-x,1/2-y,-z
-y,1/2-z,1/2-x
1/2-y,-z,1/2-x
1/2-y,1/2-z,-x
-z,1/2-x,1/2-y
1/2-z,-x,1/2-y
1/2-z,1/2-x,-y
x,1/2-y,1/2-z
1/2+x,-y,1/2-z
1/2+x,1/2-y,-z
y,1/2-z,1/2-x
1/2+y,-z,1/2-x
1/2+y,1/2-z,-x
z,1/2-x,1/2-y
1/2+z,-x,1/2-y
1/2+z,1/2-x,-y
-x,1/2+y,1/2+z
1/2-x,y,1/2+z
1/2-x,1/2+y,z
-y,1/2+z,1/2+x
1/2-y,z,1/2+x
1/2-y,1/2+z,x
-z,1/2+x,1/2+y
1/2-z,x,1/2+y
1/2-z,1/2+x,y
-x,1/2+y,1/2-z
1/2-x,y,1/2-z
1/2-x,1/2+y,-z
-y,1/2+z,1/2-x
1/2-y,z,1/2-x
1/2-y,1/2+z,-x
-z,1/2+x,1/2-y
1/2-z,x,1/2-y
1/2-z,1/2+x,-y
x,1/2-y,1/2+z
1/2+x,-y,1/2+z
1/2+x,1/2-y,z
y,1/2-z,1/2+x
1/2+y,-z,1/2+x
1/2+y,1/2-z,x
z,1/2-x,1/2+y
1/2+z,-x,1/2+y
1/2+z,1/2-x,y
-x,1/2-y,1/2+z
1/2-x,-y,1/2+z
1/2-x,1/2-y,z
-y,1/2-z,1/2+x
1/2-y,-z,1/2+x
1/2-y,1/2-z,x
-z,1/2-x,1/2+y
1/2-z,-x,1/2+y
1/2-z,1/2-x,y
x,1/2+y,1/2-z
1/2+x,y,1/2-z
1/2+x,1/2+y,-z
y,1/2+z,1/2-x
1/2+y,z,1/2-x
1/2+y,1/2+z,-x
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
Cs1 Cs1+ 8 c 0.25 0.25 0.25 1. 0 d
Au1 Au3+ 4 a 0. 0. 0. 1. 0 d
Au2 Au1+ 4 b 0.5 0.5 0.5 1. 0 d
Cl1 Cl1- 24 e 0.24 0. 0. 1. 0 d
loop_
_atom_type_symbol
_atom_type_oxidation_number
Cs1+ 1.000
Au3+ 3.000
Au1+ 1.000
Cl1- -1.000
|
1010073.cif | #------------------------------------------------------------------------------
#$Date: 2016-02-18 17:37:37 +0200 (Thu, 18 Feb 2016) $
#$Revision: 176729 $
#$URL: svn://www.crystallography.net/cod/cif/1/01/00/1010073.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_1010073
loop_
_publ_author_name
'Wyckoff, R W G'
_publ_section_title
;
The Crystal Structure of Cesium Dichloro-Iodide
;
_journal_coden_ASTM JACSAT
_journal_name_full 'Journal of the American Chemical Society'
_journal_page_first 1100
_journal_page_last 1116
_journal_paper_doi 10.1021/ja01451a005
_journal_volume 42
_journal_year 1920
_chemical_formula_structural 'CS I CL2'
_chemical_formula_sum 'Cl2 Cs I'
_chemical_name_systematic 'CAESIUM DICHLOROIODATE(I)'
_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 98.37
_cell_angle_beta 98.37
_cell_angle_gamma 98.37
_cell_formula_units_Z 1
_cell_length_a 4.06
_cell_length_b 4.06
_cell_length_c 4.06
_cell_volume 64.5
_cod_original_sg_symbol_H-M 'R -3 m R'
_cod_database_code 1010073
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
Cs1 Cs1+ 1 a 0. 0. 0. 1. 0 d
I1 I1+ 1 b 0.5 0.5 0.5 1. 0 d
Cl1 Cl1- 2 c 0.312 0.312 0.312 1. 0 d
loop_
_atom_type_symbol
_atom_type_oxidation_number
Cs1+ 1.000
I1+ 1.000
Cl1- -1.000
|
1010074.cif | #------------------------------------------------------------------------------
#$Date: 2017-09-11 16:25:09 +0300 (Mon, 11 Sep 2017) $
#$Revision: 200452 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/01/00/1010074.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_1010074
loop_
_publ_author_name
'Bartlett, G'
'Langmuir, I'
_publ_section_title
;
The Crystal Structure of the Ammonium Halides Above and Below the
Transition Temperature
;
_journal_coden_ASTM JACSAT
_journal_name_full 'Journal of the American Chemical Society'
_journal_page_first 84
_journal_page_last 91
_journal_paper_doi 10.1021/ja01434a010
_journal_volume 43
_journal_year 1921
_chemical_formula_structural 'N H4 BR'
_chemical_formula_sum 'Br H4 N'
_chemical_name_systematic 'Ammonium bromide'
_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 6.9
_cell_length_b 6.9
_cell_length_c 6.9
_cell_volume 328.5
_cod_original_formula_sum 'H4 Br N'
_cod_database_code 1010074
_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,-y,-z
-y,-z,-x
-z,-x,-y
-x,-z,-y
-y,-x,-z
-z,-y,-x
-x,y,z
-y,z,x
-z,x,y
-x,z,y
-y,x,z
-z,y,x
x,-y,z
y,-z,x
z,-x,y
x,-z,y
y,-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
N1 N3- 4 a 0. 0. 0. 1. 4 d
Br1 Br1- 4 b 0.5 0.5 0.5 1. 0 d
loop_
_atom_type_symbol
_atom_type_oxidation_number
N3- -3.000
Br1- -1.000
|
1010075.cif | #------------------------------------------------------------------------------
#$Date: 2017-09-11 16:25:09 +0300 (Mon, 11 Sep 2017) $
#$Revision: 200452 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/01/00/1010075.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_1010075
loop_
_publ_author_name
'Bartlett, G'
'Langmuir, I'
_publ_section_title
;
The Crystal Structure of the Ammonium Halides Above and Below the
Transition Temperature
;
_journal_coden_ASTM JACSAT
_journal_name_full 'Journal of the American Chemical Society'
_journal_page_first 84
_journal_page_last 91
_journal_paper_doi 10.1021/ja01434a010
_journal_volume 43
_journal_year 1921
_chemical_formula_structural 'N H4 I'
_chemical_formula_sum 'H4 I N'
_chemical_name_systematic 'Ammonium iodide'
_space_group_IT_number 225
_symmetry_cell_setting cubic
_symmetry_Int_Tables_number 225
_symmetry_space_group_name_Hall '-F 4 2 3'
_symmetry_space_group_name_H-M 'F m -3 m'
_cell_angle_alpha 90
_cell_angle_beta 90
_cell_angle_gamma 90
_cell_formula_units_Z 4
_cell_length_a 7.199
_cell_length_b 7.199
_cell_length_c 7.199
_cell_volume 373.1
_cod_database_code 1010075
_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,-y,-z
-y,-z,-x
-z,-x,-y
-x,-z,-y
-y,-x,-z
-z,-y,-x
-x,y,z
-y,z,x
-z,x,y
-x,z,y
-y,x,z
-z,y,x
x,-y,z
y,-z,x
z,-x,y
x,-z,y
y,-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
N1 N3- 4 a 0. 0. 0. 1. 4 d
I1 I1- 4 b 0.5 0.5 0.5 1. 0 d
loop_
_atom_type_symbol
_atom_type_oxidation_number
N3- -3.000
I1- -1.000
|