file_name stringlengths 11 11 | content stringlengths 1.16k 56.6M |
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1010976.cif | #------------------------------------------------------------------------------
#$Date: 2015-01-27 21:58:39 +0200 (Tue, 27 Jan 2015) $
#$Revision: 130149 $
#$URL: svn://www.crystallography.net/cod/cif/1/01/09/1010976.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_1010976
loop_
_publ_author_name
'Oftedal, I'
_publ_section_title
;
Ueber die Kristallstruktur von Tysonit und einigen kuenstlich
dargestellten Lanthanidenfluoriden
;
_journal_coden_ASTM ZPCBAL
_journal_name_full
;
Zeitschrift fuer Physikalische Chemie, Abteilung B: Chemie der
Elementarprozesse, Aufbau der Materie
;
_journal_page_first 272
_journal_page_last 292
_journal_volume 5
_journal_year 1929
_chemical_compound_source 'from W. Cheyenne Canon, Colorado, USA'
_chemical_formula_analytical '(Ce, La, Nd) F3'
_chemical_formula_structural 'Ce F3'
_chemical_formula_sum 'Ce F3'
_chemical_name_mineral 'Fluocerite (Ce)'
_chemical_name_systematic 'Cerium fluoride'
_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 6
_cell_length_a 7.137(4)
_cell_length_b 7.137(4)
_cell_length_c 7.295(5)
_cell_volume 321.8
_exptl_crystal_density_meas 6.08(6)
_cod_database_code 1010976
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
Ce1 Ce3+ 6 g 0.3333 0.3333 0. 1. 0 d
F1 F1- 12 i 0.38 0.046 0.16 1. 0 d
F2 F1- 4 f 0.3333 0.6667 0.0833 1. 0 d
F3 F1- 2 b 0. 0. 0.25 1. 0 d
loop_
_atom_type_symbol
_atom_type_oxidation_number
Ce3+ 3.000
F1- -1.000
|
1010977.cif | #------------------------------------------------------------------------------
#$Date: 2017-10-16 01:16:12 +0300 (Mon, 16 Oct 2017) $
#$Revision: 202026 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/01/09/1010977.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_1010977
loop_
_publ_author_name
'Dickinson, R G'
'Friauf, J B'
_publ_section_title
;
The crystal structure of tetragonal lead monoxide
;
_journal_coden_ASTM JACSAT
_journal_name_full 'Journal of the American Chemical Society'
_journal_page_first 2457
_journal_page_last 2462
_journal_paper_doi 10.1021/ja01676a015
_journal_volume 46
_journal_year 1924
_chemical_compound_source 'synthetic from melt with KOH'
_chemical_formula_structural 'Pb O'
_chemical_formula_sum 'O Pb'
_chemical_name_mineral Litharge
_chemical_name_systematic 'Lead oxide'
_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 3.99
_cell_length_b 3.99
_cell_length_c 5.01
_cell_volume 79.8
_exptl_crystal_density_meas 9.27
_refine_ls_R_factor_all 0.092
_cod_original_sg_symbol_H-M 'P 4/n m m S'
_cod_database_code 1010977
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 0.24 1. 0 d
O1 O2- 2 a 0. 0. 0. 1. 0 d
loop_
_atom_type_symbol
_atom_type_oxidation_number
Pb2+ 2.000
O2- -2.000
loop_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 ChemSpider 140169
2 AMCSD 0017894
|
1010978.cif | #------------------------------------------------------------------------------
#$Date: 2015-01-27 21:58:39 +0200 (Tue, 27 Jan 2015) $
#$Revision: 130149 $
#$URL: svn://www.crystallography.net/cod/cif/1/01/09/1010978.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_1010978
loop_
_publ_author_name
'Broch, E'
'Oftedal, I'
'Pabst, A'
_publ_section_title
;
Neubestimmung der Gitterkonstanten von KF, CsCl und BaF2
;
_journal_coden_ASTM ZPCBAL
_journal_name_full
;
Zeitschrift fuer Physikalische Chemie, Abteilung B: Chemie der
Elementarprozesse, Aufbau der Materie
;
_journal_page_first 209
_journal_page_last 214
_journal_volume 3
_journal_year 1929
_chemical_compound_source synthetic
_chemical_formula_structural 'K F'
_chemical_formula_sum 'F K'
_chemical_name_mineral Carobbiite
_chemical_name_systematic 'Potassium 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 5.3437(35)
_cell_length_b 5.3437(35)
_cell_length_c 5.3437(35)
_cell_volume 152.6
_exptl_crystal_density_meas 2.51(0)
_cod_database_code 1010978
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
y,z,x
z,x,y
x,z,y
y,x,z
z,y,x
x,-y,-z
y,-z,-x
z,-x,-y
x,-z,-y
y,-x,-z
z,-y,-x
-x,y,-z
-y,z,-x
-z,x,-y
-x,z,-y
-y,x,-z
-z,y,-x
-x,-y,z
-y,-z,x
-z,-x,y
-x,-z,y
-y,-x,z
-z,-y,x
-x,-y,-z
-y,-z,-x
-z,-x,-y
-x,-z,-y
-y,-x,-z
-z,-y,-x
-x,y,z
-y,z,x
-z,x,y
-x,z,y
-y,x,z
-z,y,x
x,-y,z
y,-z,x
z,-x,y
x,-z,y
y,-x,z
z,-y,x
x,y,-z
y,z,-x
z,x,-y
x,z,-y
y,x,-z
z,y,-x
x,1/2+y,1/2+z
1/2+x,y,1/2+z
1/2+x,1/2+y,z
y,1/2+z,1/2+x
1/2+y,z,1/2+x
1/2+y,1/2+z,x
z,1/2+x,1/2+y
1/2+z,x,1/2+y
1/2+z,1/2+x,y
x,1/2+z,1/2+y
1/2+x,z,1/2+y
1/2+x,1/2+z,y
y,1/2+x,1/2+z
1/2+y,x,1/2+z
1/2+y,1/2+x,z
z,1/2+y,1/2+x
1/2+z,y,1/2+x
1/2+z,1/2+y,x
x,1/2-y,1/2-z
1/2+x,-y,1/2-z
1/2+x,1/2-y,-z
y,1/2-z,1/2-x
1/2+y,-z,1/2-x
1/2+y,1/2-z,-x
z,1/2-x,1/2-y
1/2+z,-x,1/2-y
1/2+z,1/2-x,-y
x,1/2-z,1/2-y
1/2+x,-z,1/2-y
1/2+x,1/2-z,-y
y,1/2-x,1/2-z
1/2+y,-x,1/2-z
1/2+y,1/2-x,-z
z,1/2-y,1/2-x
1/2+z,-y,1/2-x
1/2+z,1/2-y,-x
-x,1/2+y,1/2-z
1/2-x,y,1/2-z
1/2-x,1/2+y,-z
-y,1/2+z,1/2-x
1/2-y,z,1/2-x
1/2-y,1/2+z,-x
-z,1/2+x,1/2-y
1/2-z,x,1/2-y
1/2-z,1/2+x,-y
-x,1/2+z,1/2-y
1/2-x,z,1/2-y
1/2-x,1/2+z,-y
-y,1/2+x,1/2-z
1/2-y,x,1/2-z
1/2-y,1/2+x,-z
-z,1/2+y,1/2-x
1/2-z,y,1/2-x
1/2-z,1/2+y,-x
-x,1/2-y,1/2+z
1/2-x,-y,1/2+z
1/2-x,1/2-y,z
-y,1/2-z,1/2+x
1/2-y,-z,1/2+x
1/2-y,1/2-z,x
-z,1/2-x,1/2+y
1/2-z,-x,1/2+y
1/2-z,1/2-x,y
-x,1/2-z,1/2+y
1/2-x,-z,1/2+y
1/2-x,1/2-z,y
-y,1/2-x,1/2+z
1/2-y,-x,1/2+z
1/2-y,1/2-x,z
-z,1/2-y,1/2+x
1/2-z,-y,1/2+x
1/2-z,1/2-y,x
-x,1/2-y,1/2-z
1/2-x,-y,1/2-z
1/2-x,1/2-y,-z
-y,1/2-z,1/2-x
1/2-y,-z,1/2-x
1/2-y,1/2-z,-x
-z,1/2-x,1/2-y
1/2-z,-x,1/2-y
1/2-z,1/2-x,-y
-x,1/2-z,1/2-y
1/2-x,-z,1/2-y
1/2-x,1/2-z,-y
-y,1/2-x,1/2-z
1/2-y,-x,1/2-z
1/2-y,1/2-x,-z
-z,1/2-y,1/2-x
1/2-z,-y,1/2-x
1/2-z,1/2-y,-x
-x,1/2+y,1/2+z
1/2-x,y,1/2+z
1/2-x,1/2+y,z
-y,1/2+z,1/2+x
1/2-y,z,1/2+x
1/2-y,1/2+z,x
-z,1/2+x,1/2+y
1/2-z,x,1/2+y
1/2-z,1/2+x,y
-x,1/2+z,1/2+y
1/2-x,z,1/2+y
1/2-x,1/2+z,y
-y,1/2+x,1/2+z
1/2-y,x,1/2+z
1/2-y,1/2+x,z
-z,1/2+y,1/2+x
1/2-z,y,1/2+x
1/2-z,1/2+y,x
x,1/2-y,1/2+z
1/2+x,-y,1/2+z
1/2+x,1/2-y,z
y,1/2-z,1/2+x
1/2+y,-z,1/2+x
1/2+y,1/2-z,x
z,1/2-x,1/2+y
1/2+z,-x,1/2+y
1/2+z,1/2-x,y
x,1/2-z,1/2+y
1/2+x,-z,1/2+y
1/2+x,1/2-z,y
y,1/2-x,1/2+z
1/2+y,-x,1/2+z
1/2+y,1/2-x,z
z,1/2-y,1/2+x
1/2+z,-y,1/2+x
1/2+z,1/2-y,x
x,1/2+y,1/2-z
1/2+x,y,1/2-z
1/2+x,1/2+y,-z
y,1/2+z,1/2-x
1/2+y,z,1/2-x
1/2+y,1/2+z,-x
z,1/2+x,1/2-y
1/2+z,x,1/2-y
1/2+z,1/2+x,-y
x,1/2+z,1/2-y
1/2+x,z,1/2-y
1/2+x,1/2+z,-y
y,1/2+x,1/2-z
1/2+y,x,1/2-z
1/2+y,1/2+x,-z
z,1/2+y,1/2-x
1/2+z,y,1/2-x
1/2+z,1/2+y,-x
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_symmetry_multiplicity
_atom_site_Wyckoff_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
_atom_site_attached_hydrogens
_atom_site_calc_flag
K1 K1+ 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
K1+ 1.000
F1- -1.000
|
1010979.cif | #------------------------------------------------------------------------------
#$Date: 2017-09-11 16:25:09 +0300 (Mon, 11 Sep 2017) $
#$Revision: 200452 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/01/09/1010979.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_1010979
loop_
_publ_author_name
'MacGillavry, C H'
'Bijvoet, J M'
_publ_section_title
;
Die Kristallstruktur der Cadmium- und QuecksilberDiammin-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 'Cu Cl2 (H2 O)2'
_chemical_formula_sum 'Cl2 Cu H4 O2'
_chemical_name_mineral Eriochalcite
_chemical_name_systematic 'Copper dichloride dihydrate'
_space_group_IT_number 53
_symmetry_cell_setting orthorhombic
_symmetry_Int_Tables_number 53
_symmetry_space_group_name_Hall '-P 2ab 2ab'
_symmetry_space_group_name_H-M 'P b m n'
_cell_angle_alpha 90
_cell_angle_beta 90
_cell_angle_gamma 90
_cell_formula_units_Z 2
_cell_length_a 7.4
_cell_length_b 8.06
_cell_length_c 3.74
_cell_volume 223.1
_cod_original_formula_sum 'H4 Cl2 Cu O2'
_cod_database_code 1010979
_cod_depositor_comments
;
Removing dummy H atoms since the hydrogen atoms they represent are already
marked using the _atom_site_attached_hydrogens data item.
Antanas Vaitkus,
2017-09-11
;
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
-x,y,-z
1/2-x,1/2-y,z
1/2+x,1/2-y,-z
-x,-y,-z
x,-y,z
1/2+x,1/2+y,-z
1/2-x,1/2+y,z
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_symmetry_multiplicity
_atom_site_Wyckoff_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
Cl1 Cl1- 4 h 0.239(3) 0. 0.378(6) 1. 0 d
O1 O2- 4 e 0. 0.25 0. 1. 2 d
loop_
_atom_type_symbol
_atom_type_oxidation_number
Cu2+ 2.000
Cl1- -1.000
O2- -2.000
|
1010980.cif | #------------------------------------------------------------------------------
#$Date: 2016-02-14 16:26:36 +0200 (Sun, 14 Feb 2016) $
#$Revision: 176435 $
#$URL: svn://www.crystallography.net/cod/cif/1/01/09/1010980.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_1010980
loop_
_publ_author_name
'Heritsch, H'
_publ_section_title
;
Die Struktur des Libethenites Cu2 (O H) (P O4)
;
_journal_coden_ASTM ZEKGAX
_journal_name_full
;
Zeitschrift fuer Kristallographie, Kristallgeometrie, Kristallphysik,
Kristallchemie (-144,1977)
;
_journal_page_first 1
_journal_page_last 12
_journal_volume 102
_journal_year 1940
_chemical_compound_source 'from Libethen, Neusohl, Czechia'
_chemical_formula_structural 'Cu2 (P O4) (O H)'
_chemical_formula_sum 'Cu2 H O5 P'
_chemical_name_mineral Libethenite
_chemical_name_systematic 'Copper phosphate(V) hydroxide'
_space_group_IT_number 58
_symmetry_cell_setting orthorhombic
_symmetry_Int_Tables_number 58
_symmetry_space_group_name_Hall '-P 2 2n'
_symmetry_space_group_name_H-M 'P n n m'
_cell_angle_alpha 90
_cell_angle_beta 90
_cell_angle_gamma 90
_cell_formula_units_Z 4
_cell_length_a 8.43
_cell_length_b 8.08
_cell_length_c 5.9
_cell_volume 401.9
_exptl_crystal_density_meas 3.97
_cod_original_formula_sum 'H Cu2 O5 P'
_cod_database_code 1010980
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
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_symmetry_multiplicity
_atom_site_Wyckoff_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 g 0.116 -0.139 0. 1. 1 d
O2 O2- 4 g 0.078 -0.158 0.5 1. 0 d
O3 O2- 4 g 0.125 0.38 0. 1. 0 d
O4 O2- 8 h 0.236 0.139 0.25 1. 0 d
P1 P5+ 4 g 0.244 0.252 0. 1. 0 d
Cu1 Cu2+ 4 e 0. 0. 0.25 1. 0 d
Cu2 Cu2+ 4 g -0.122 0.367 0. 1. 0 d
H1 H1+ 8 h -1. -1. -1. 0.5 0 dum
loop_
_atom_type_symbol
_atom_type_oxidation_number
O2- -2.000
P5+ 5.000
Cu2+ 2.000
H1+ 1.000
|
1010981.cif | #------------------------------------------------------------------------------
#$Date: 2016-02-14 16:26:36 +0200 (Sun, 14 Feb 2016) $
#$Revision: 176435 $
#$URL: svn://www.crystallography.net/cod/cif/1/01/09/1010981.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_1010981
loop_
_publ_author_name
'Wooster, W A'
_publ_section_title
;
On the crystal structure of gypsum Ca S O4 (H2 O)2
;
_journal_coden_ASTM ZEKGAX
_journal_name_full
;
Zeitschrift fuer Kristallographie, Kristallgeometrie, Kristallphysik,
Kristallchemie (-144,1977)
;
_journal_page_first 375
_journal_page_last 396
_journal_volume 94
_journal_year 1936
_chemical_formula_structural 'Ca (S O4) (H2 O)2'
_chemical_formula_sum 'Ca H4 O6 S'
_chemical_name_mineral Gypsum
_chemical_name_systematic 'Calcium sulfate dihydrate'
_space_group_IT_number 15
_symmetry_cell_setting monoclinic
_symmetry_Int_Tables_number 15
_symmetry_space_group_name_Hall '-C 2yc'
_symmetry_space_group_name_H-M 'C 1 2/c 1'
_cell_angle_alpha 90
_cell_angle_beta 151.55
_cell_angle_gamma 90
_cell_formula_units_Z 4
_cell_length_a 10.47
_cell_length_b 15.15
_cell_length_c 6.51
_cell_volume 491.9
_exptl_crystal_density_meas 2.31
_cod_original_formula_sum 'H4 Ca O6 S'
_cod_database_code 1010981
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
-x,y,1/2-z
-x,-y,-z
x,-y,1/2+z
1/2+x,1/2+y,z
1/2-x,1/2+y,1/2-z
1/2-x,1/2-y,-z
1/2+x,1/2-y,1/2+z
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_symmetry_multiplicity
_atom_site_Wyckoff_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
_atom_site_attached_hydrogens
_atom_site_calc_flag
Ca1 Ca2+ 4 e 0. 0.42 0.25 1. 0 d
S1 S6+ 4 e 0. 0.083 -0.25 1. 0 d
O1 O2- 8 f 0.033 0.14 -0.018 1. 0 d
O2 O2- 8 f 0.241 0.026 0.066 1. 0 d
O3 O2- 8 f 0.128 0.314 0.165 1. 2 d
loop_
_atom_type_symbol
_atom_type_oxidation_number
Ca2+ 2.000
S6+ 6.000
O2- -2.000
H1+ 1.000
|
1010982.cif | #------------------------------------------------------------------------------
#$Date: 2015-01-27 21:58:39 +0200 (Tue, 27 Jan 2015) $
#$Revision: 130149 $
#$URL: svn://www.crystallography.net/cod/cif/1/01/09/1010982.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_1010982
loop_
_publ_author_name
'Steenberg, B'
_publ_section_title 'The Crystal Structure of Cu3 As and Cu3 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_compound_source synthetic
_chemical_formula_structural 'Cu3 As'
_chemical_formula_sum 'As Cu3'
_chemical_name_mineral 'Domeykite high'
_chemical_name_systematic 'Copper(I) arsenide'
_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 7.088
_cell_length_b 7.088
_cell_length_c 7.232
_cell_volume 314.7
_exptl_crystal_density_meas 7.85
_cod_database_code 1010982
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 0.15 1. 0 d
Cu3 Cu1+ 12 g 0.68 0.07 0.08 1. 0 d
As1 As3- 6 f 0.33 0. 0.25 1. 0 d
loop_
_atom_type_symbol
_atom_type_oxidation_number
Cu1+ 1.000
As3- -3.000
|
1010983.cif | #------------------------------------------------------------------------------
#$Date: 2015-01-27 21:58:39 +0200 (Tue, 27 Jan 2015) $
#$Revision: 130149 $
#$URL: svn://www.crystallography.net/cod/cif/1/01/09/1010983.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_1010983
loop_
_publ_author_name
'Oftedal, I'
_publ_section_title
;
Ueber die Kristallstruktur von Tysonit und einigen kuenstlich
dargestellten Lanthanidenfluoriden
;
_journal_coden_ASTM ZPCBAL
_journal_name_full
;
Zeitschrift fuer Physikalische Chemie, Abteilung B: Chemie der
Elementarprozesse, Aufbau der Materie
;
_journal_page_first 272
_journal_page_last 292
_journal_volume 5
_journal_year 1929
_chemical_formula_structural 'La F3'
_chemical_formula_sum 'F3 La'
_chemical_name_mineral 'Fluocerite (La)'
_chemical_name_systematic 'Lanthanum fluoride'
_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 6
_cell_length_a 7.176(4)
_cell_length_b 7.176(4)
_cell_length_c 7.344(7)
_cell_volume 327.5
_cod_database_code 1010983
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
La1 La3+ 6 g 0.3333 0.3333 0. 1. 0 d
F1 F1- 12 i 0.38 0.046 0.16 1. 0 d
F2 F1- 4 f 0.3333 0.6667 0.0833 1. 0 d
F3 F1- 2 b 0. 0. 0.25 1. 0 d
loop_
_atom_type_symbol
_atom_type_oxidation_number
La3+ 3.000
F1- -1.000
|
1010984.cif | #------------------------------------------------------------------------------
#$Date: 2015-01-27 21:58:39 +0200 (Tue, 27 Jan 2015) $
#$Revision: 130149 $
#$URL: svn://www.crystallography.net/cod/cif/1/01/09/1010984.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_1010984
loop_
_publ_author_name
'Oftedal, P'
_publ_section_title
;
Ueber die Kristallstruktur von Tysonit und einigen kuenstlich
dargestellten Lanthanidenfluoriden
;
_journal_coden_ASTM ZPCBAL
_journal_name_full
;
Zeitschrift fuer Physikalische Chemie, Abteilung B: Chemie der
Elementarprozesse, Aufbau der Materie
;
_journal_page_first 272
_journal_page_last 292
_journal_volume 5
_journal_year 1929
_chemical_formula_structural 'Pr F3'
_chemical_formula_sum 'F3 Pr'
_chemical_name_mineral 'Fluocerite (Pr)'
_chemical_name_systematic 'Praseodymium fluoride'
_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 6
_cell_length_a 7.076(5)
_cell_length_b 7.076(5)
_cell_length_c 7.233(7)
_cell_volume 313.6
_cod_database_code 1010984
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
Pr1 Pr3+ 6 g 0.3333 0.3333 0. 1. 0 d
F1 F1- 12 i 0.38 0.046 0.16 1. 0 d
F2 F1- 4 f 0.3333 0.6667 0.0833 1. 0 d
F3 F1- 2 b 0. 0. 0.25 1. 0 d
loop_
_atom_type_symbol
_atom_type_oxidation_number
Pr3+ 3.000
F1- -1.000
|
1010985.cif | #------------------------------------------------------------------------------
#$Date: 2015-01-27 21:58:39 +0200 (Tue, 27 Jan 2015) $
#$Revision: 130149 $
#$URL: svn://www.crystallography.net/cod/cif/1/01/09/1010985.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_1010985
loop_
_publ_author_name
'Oftedal, I'
_publ_section_title
;
Ueber die Kristallstruktur von Tysonit und einigen kuenstlich
dargestellten Lanthanidenfluoriden
;
_journal_coden_ASTM ZPCBAL
_journal_name_full
;
Zeitschrift fuer Physikalische Chemie, Abteilung B: Chemie der
Elementarprozesse, Aufbau der Materie
;
_journal_page_first 272
_journal_page_last 292
_journal_volume 5
_journal_year 1929
_chemical_formula_structural 'Nd F3'
_chemical_formula_sum 'F3 Nd'
_chemical_name_mineral 'Fluocerite (Nd)'
_chemical_name_systematic 'Neodymium fluoride'
_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 6
_cell_length_a 7.034(4)
_cell_length_b 7.034(4)
_cell_length_c 7.211(5)
_cell_volume 309.0
_cod_database_code 1010985
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
Nd1 Nd3+ 6 g 0.3333 0.3333 0. 1. 0 d
F1 F1- 12 i 0.38 0.046 0.16 1. 0 d
F2 F1- 4 f 0.3333 0.6667 0.0833 1. 0 d
F3 F1- 2 b 0. 0. 0.25 1. 0 d
loop_
_atom_type_symbol
_atom_type_oxidation_number
Nd3+ 3.000
F1- -1.000
|
1010986.cif | #------------------------------------------------------------------------------
#$Date: 2015-01-27 21:58:39 +0200 (Tue, 27 Jan 2015) $
#$Revision: 130149 $
#$URL: svn://www.crystallography.net/cod/cif/1/01/09/1010986.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_1010986
loop_
_publ_author_name
'Oftedal, I'
_publ_section_title
;
Ueber die Kristallstruktur von Tysonit und einigen kuenstlich
dargestellten Lanthanidenfluoriden
;
_journal_coden_ASTM ZPCBAL
_journal_name_full
;
Zeitschrift fuer Physikalische Chemie, Abteilung B: Chemie der
Elementarprozesse, Aufbau der Materie
;
_journal_page_first 272
_journal_page_last 292
_journal_volume 5
_journal_year 1929
_chemical_formula_structural 'Sm F3'
_chemical_formula_sum 'F3 Sm'
_chemical_name_mineral 'Fluocerite (Sm)'
_chemical_name_systematic 'Samarium fluoride'
_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 6
_cell_length_a 6.99
_cell_length_b 6.99
_cell_length_c 7.16
_cell_volume 303.0
_cod_database_code 1010986
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
Sm1 Sm3+ 6 g 0.3333 0.3333 0. 1. 0 d
F1 F1- 12 i 0.38 0.046 0.16 1. 0 d
F2 F1- 4 f 0.3333 0.6667 0.0833 1. 0 d
F3 F1- 2 b 0. 0. 0.25 1. 0 d
loop_
_atom_type_symbol
_atom_type_oxidation_number
Sm3+ 3.000
F1- -1.000
|
1010987.cif | #------------------------------------------------------------------------------
#$Date: 2015-01-27 21:58:39 +0200 (Tue, 27 Jan 2015) $
#$Revision: 130149 $
#$URL: svn://www.crystallography.net/cod/cif/1/01/09/1010987.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_1010987
loop_
_publ_author_name
'Naray-Szabo, S'
'Taylor, W H'
'Jackson, W W'
_publ_section_title 'The Structure of Cyanite'
_journal_coden_ASTM ZEKGAX
_journal_name_full
;
Zeitschrift fuer Kristallographie, Kristallgeometrie, Kristallphysik,
Kristallchemie (-144,1977)
;
_journal_page_first 117
_journal_page_last 130
_journal_volume 71
_journal_year 1929
_chemical_formula_structural 'Al2 O (Si O4)'
_chemical_formula_sum 'Al2 O5 Si'
_chemical_name_mineral Kyanite
_chemical_name_systematic 'Dialuminium oxide silicate'
_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 90.09
_cell_angle_beta 101.03
_cell_angle_gamma 105.74
_cell_formula_units_Z 4
_cell_length_a 7.09(2)
_cell_length_b 7.72(4)
_cell_length_c 5.56(2)
_cell_volume 287.0
_exptl_crystal_density_meas 3.67
_cod_database_code 1010987
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
O1 O2- 2 i 0.38 0.34 0.35 1. 0 d
O2 O2- 2 i 0.38 -0.16 0.35 1. 0 d
O3 O2- 2 i 0.22 0.07 -0.45 1. 0 d
O4 O2- 2 i 0.22 -0.47 -0.45 1. 0 d
O5 O2- 2 i 0.38 0.34 -0.15 1. 0 d
O6 O2- 2 i 0.38 -0.16 -0.15 1. 0 d
O7 O2- 2 i 0.22 0.07 0.05 1. 0 d
O8 O2- 2 i 0.22 -0.47 0.05 1. 0 d
O9 O2- 2 i 0. 0.25 0.25 1. 0 d
O10 O2- 2 i 0. 0.25 -0.25 1. 0 d
Si1 Si4+ 2 i 0.2 0.42 -0.2 1. 0 d
Si2 Si4+ 2 i 0.2 0.18 0.3 1. 0 d
Al1 Al3+ 2 i 0.19 -0.21 0.05 1. 0 d
Al2 Al3+ 2 i 0.19 -0.21 0.45 1. 0 d
Al3 Al3+ 2 i 0.39 0.09 -0.17 1. 0 d
Al4 Al3+ 2 i 0.39 -0.41 0.33 1. 0 d
loop_
_atom_type_symbol
_atom_type_oxidation_number
O2- -2.000
Si4+ 4.000
Al3+ 3.000
|
1010988.cif | #------------------------------------------------------------------------------
#$Date: 2016-02-14 16:26:36 +0200 (Sun, 14 Feb 2016) $
#$Revision: 176435 $
#$URL: svn://www.crystallography.net/cod/cif/1/01/09/1010988.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_1010988
loop_
_publ_author_name
'Takan\'e, Katsutashi'
_publ_section_title
;
Crystal Structure of Diaspore
;
_journal_coden_ASTM PIATA8
_journal_issue 3
_journal_name_full 'Proceedings of the Imperial Academy (Tokyo)'
_journal_page_first 113
_journal_page_last 116
_journal_paper_doi 10.2183/pjab1912.9.113
_journal_volume 9
_journal_year 1933
_chemical_compound_source 'from Shokozan, Japan'
_chemical_formula_structural 'Al O (O H)'
_chemical_formula_sum 'Al H O2'
_chemical_name_mineral Diaspore
_chemical_name_systematic 'Aluminium oxide hydroxide'
_space_group_IT_number 62
_symmetry_cell_setting orthorhombic
_symmetry_Int_Tables_number 62
_symmetry_space_group_name_Hall '-P 2c 2ab'
_symmetry_space_group_name_H-M 'P b n m'
_cell_angle_alpha 90
_cell_angle_beta 90
_cell_angle_gamma 90
_cell_formula_units_Z 4
_cell_length_a 4.43
_cell_length_b 9.36
_cell_length_c 2.8
_cell_volume 116.1
_exptl_crystal_density_meas 3.43
_cod_original_formula_sum 'H Al O2'
_cod_database_code 1010988
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
Al1 Al3+ 4 c -0.02 0.11 0.25 1. 0 d
O1 O2- 4 c 0.25 0.4 0.75 1. 0 d
O2 O2- 4 c -0.22 -0.29 0.75 1. 1 d
H1 H1+ 8 d -1. -1. -1. 0.5 0 dum
loop_
_atom_type_symbol
_atom_type_oxidation_number
Al3+ 3.000
O2- -2.000
H1+ 1.000
|
1010989.cif | #------------------------------------------------------------------------------
#$Date: 2020-11-09 12:59:39 +0200 (Mon, 09 Nov 2020) $
#$Revision: 259054 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/01/09/1010989.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_1010989
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_compound_source synthetic
_chemical_formula_structural 'Mn O'
_chemical_formula_sum 'Mn O'
_chemical_name_mineral Manganosite
_chemical_name_systematic 'Manganese 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 4.48
_cell_length_b 4.48
_cell_length_c 4.48
_cell_volume 89.9
_exptl_crystal_density_meas 5.18
_cod_depositor_comments
;
Marked entry as being related to AMCSD entry 0017904.
Antanas Vaitkus,
2020-11-09
Updated bibliographic information.
Antanas Vaitkus,
2020-11-09
;
_cod_database_code 1010989
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
y,z,x
z,x,y
x,z,y
y,x,z
z,y,x
x,-y,-z
y,-z,-x
z,-x,-y
x,-z,-y
y,-x,-z
z,-y,-x
-x,y,-z
-y,z,-x
-z,x,-y
-x,z,-y
-y,x,-z
-z,y,-x
-x,-y,z
-y,-z,x
-z,-x,y
-x,-z,y
-y,-x,z
-z,-y,x
-x,-y,-z
-y,-z,-x
-z,-x,-y
-x,-z,-y
-y,-x,-z
-z,-y,-x
-x,y,z
-y,z,x
-z,x,y
-x,z,y
-y,x,z
-z,y,x
x,-y,z
y,-z,x
z,-x,y
x,-z,y
y,-x,z
z,-y,x
x,y,-z
y,z,-x
z,x,-y
x,z,-y
y,x,-z
z,y,-x
x,1/2+y,1/2+z
1/2+x,y,1/2+z
1/2+x,1/2+y,z
y,1/2+z,1/2+x
1/2+y,z,1/2+x
1/2+y,1/2+z,x
z,1/2+x,1/2+y
1/2+z,x,1/2+y
1/2+z,1/2+x,y
x,1/2+z,1/2+y
1/2+x,z,1/2+y
1/2+x,1/2+z,y
y,1/2+x,1/2+z
1/2+y,x,1/2+z
1/2+y,1/2+x,z
z,1/2+y,1/2+x
1/2+z,y,1/2+x
1/2+z,1/2+y,x
x,1/2-y,1/2-z
1/2+x,-y,1/2-z
1/2+x,1/2-y,-z
y,1/2-z,1/2-x
1/2+y,-z,1/2-x
1/2+y,1/2-z,-x
z,1/2-x,1/2-y
1/2+z,-x,1/2-y
1/2+z,1/2-x,-y
x,1/2-z,1/2-y
1/2+x,-z,1/2-y
1/2+x,1/2-z,-y
y,1/2-x,1/2-z
1/2+y,-x,1/2-z
1/2+y,1/2-x,-z
z,1/2-y,1/2-x
1/2+z,-y,1/2-x
1/2+z,1/2-y,-x
-x,1/2+y,1/2-z
1/2-x,y,1/2-z
1/2-x,1/2+y,-z
-y,1/2+z,1/2-x
1/2-y,z,1/2-x
1/2-y,1/2+z,-x
-z,1/2+x,1/2-y
1/2-z,x,1/2-y
1/2-z,1/2+x,-y
-x,1/2+z,1/2-y
1/2-x,z,1/2-y
1/2-x,1/2+z,-y
-y,1/2+x,1/2-z
1/2-y,x,1/2-z
1/2-y,1/2+x,-z
-z,1/2+y,1/2-x
1/2-z,y,1/2-x
1/2-z,1/2+y,-x
-x,1/2-y,1/2+z
1/2-x,-y,1/2+z
1/2-x,1/2-y,z
-y,1/2-z,1/2+x
1/2-y,-z,1/2+x
1/2-y,1/2-z,x
-z,1/2-x,1/2+y
1/2-z,-x,1/2+y
1/2-z,1/2-x,y
-x,1/2-z,1/2+y
1/2-x,-z,1/2+y
1/2-x,1/2-z,y
-y,1/2-x,1/2+z
1/2-y,-x,1/2+z
1/2-y,1/2-x,z
-z,1/2-y,1/2+x
1/2-z,-y,1/2+x
1/2-z,1/2-y,x
-x,1/2-y,1/2-z
1/2-x,-y,1/2-z
1/2-x,1/2-y,-z
-y,1/2-z,1/2-x
1/2-y,-z,1/2-x
1/2-y,1/2-z,-x
-z,1/2-x,1/2-y
1/2-z,-x,1/2-y
1/2-z,1/2-x,-y
-x,1/2-z,1/2-y
1/2-x,-z,1/2-y
1/2-x,1/2-z,-y
-y,1/2-x,1/2-z
1/2-y,-x,1/2-z
1/2-y,1/2-x,-z
-z,1/2-y,1/2-x
1/2-z,-y,1/2-x
1/2-z,1/2-y,-x
-x,1/2+y,1/2+z
1/2-x,y,1/2+z
1/2-x,1/2+y,z
-y,1/2+z,1/2+x
1/2-y,z,1/2+x
1/2-y,1/2+z,x
-z,1/2+x,1/2+y
1/2-z,x,1/2+y
1/2-z,1/2+x,y
-x,1/2+z,1/2+y
1/2-x,z,1/2+y
1/2-x,1/2+z,y
-y,1/2+x,1/2+z
1/2-y,x,1/2+z
1/2-y,1/2+x,z
-z,1/2+y,1/2+x
1/2-z,y,1/2+x
1/2-z,1/2+y,x
x,1/2-y,1/2+z
1/2+x,-y,1/2+z
1/2+x,1/2-y,z
y,1/2-z,1/2+x
1/2+y,-z,1/2+x
1/2+y,1/2-z,x
z,1/2-x,1/2+y
1/2+z,-x,1/2+y
1/2+z,1/2-x,y
x,1/2-z,1/2+y
1/2+x,-z,1/2+y
1/2+x,1/2-z,y
y,1/2-x,1/2+z
1/2+y,-x,1/2+z
1/2+y,1/2-x,z
z,1/2-y,1/2+x
1/2+z,-y,1/2+x
1/2+z,1/2-y,x
x,1/2+y,1/2-z
1/2+x,y,1/2-z
1/2+x,1/2+y,-z
y,1/2+z,1/2-x
1/2+y,z,1/2-x
1/2+y,1/2+z,-x
z,1/2+x,1/2-y
1/2+z,x,1/2-y
1/2+z,1/2+x,-y
x,1/2+z,1/2-y
1/2+x,z,1/2-y
1/2+x,1/2+z,-y
y,1/2+x,1/2-z
1/2+y,x,1/2-z
1/2+y,1/2+x,-z
z,1/2+y,1/2-x
1/2+z,y,1/2-x
1/2+z,1/2+y,-x
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_symmetry_multiplicity
_atom_site_Wyckoff_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
_atom_site_attached_hydrogens
_atom_site_calc_flag
Mn1 Mn2+ 4 a 0. 0. 0. 1. 0 d
O1 O2- 4 b 0.5 0.5 0.5 1. 0 d
loop_
_atom_type_symbol
_atom_type_oxidation_number
Mn2+ 2.000
O2- -2.000
loop_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 ChemSpider 141409
2 AMCSD 0017904
|
1010990.cif | #------------------------------------------------------------------------------
#$Date: 2020-11-09 12:59:39 +0200 (Mon, 09 Nov 2020) $
#$Revision: 259054 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/01/09/1010990.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_1010990
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 'Li F'
_chemical_formula_sum 'F Li'
_chemical_name_mineral Griceite
_chemical_name_systematic 'Lithium 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 4.028(2)
_cell_length_b 4.028(2)
_cell_length_c 4.028(2)
_cell_volume 65.4
_cod_depositor_comments
;
Marked entry as being related to AMCSD entry 0017905.
Antanas Vaitkus,
2020-11-09
Updated bibliographic information.
Antanas Vaitkus,
2020-11-09
;
_cod_database_code 1010990
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
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-x,-y,z
-y,-z,x
-z,-x,y
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-z,x,y
-x,z,y
-y,x,z
-z,y,x
x,-y,z
y,-z,x
z,-x,y
x,-z,y
y,-x,z
z,-y,x
x,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
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1/2-x,-z,1/2-y
1/2-x,1/2-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,-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
-z,1/2+y,1/2+x
1/2-z,y,1/2+x
1/2-z,1/2+y,x
x,1/2-y,1/2+z
1/2+x,-y,1/2+z
1/2+x,1/2-y,z
y,1/2-z,1/2+x
1/2+y,-z,1/2+x
1/2+y,1/2-z,x
z,1/2-x,1/2+y
1/2+z,-x,1/2+y
1/2+z,1/2-x,y
x,1/2-z,1/2+y
1/2+x,-z,1/2+y
1/2+x,1/2-z,y
y,1/2-x,1/2+z
1/2+y,-x,1/2+z
1/2+y,1/2-x,z
z,1/2-y,1/2+x
1/2+z,-y,1/2+x
1/2+z,1/2-y,x
x,1/2+y,1/2-z
1/2+x,y,1/2-z
1/2+x,1/2+y,-z
y,1/2+z,1/2-x
1/2+y,z,1/2-x
1/2+y,1/2+z,-x
z,1/2+x,1/2-y
1/2+z,x,1/2-y
1/2+z,1/2+x,-y
x,1/2+z,1/2-y
1/2+x,z,1/2-y
1/2+x,1/2+z,-y
y,1/2+x,1/2-z
1/2+y,x,1/2-z
1/2+y,1/2+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
Li1 Li1+ 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
Li1+ 1.000
F1- -1.000
loop_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 AMCSD 0017905
|
1010991.cif | #------------------------------------------------------------------------------
#$Date: 2015-01-27 21:58:39 +0200 (Tue, 27 Jan 2015) $
#$Revision: 130149 $
#$URL: svn://www.crystallography.net/cod/cif/1/01/09/1010991.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_1010991
loop_
_publ_author_name
'Wyckoff, R W G'
'Posnjak, E'
_publ_section_title
;
The Crystal Structures of the Cuprous Halides
;
_journal_coden_ASTM JACSAT
_journal_name_full 'Journal of the American Chemical Society'
_journal_page_first 30
_journal_page_last 36
_journal_paper_doi 10.1021/ja01422a005
_journal_volume 44
_journal_year 1922
_chemical_compound_source 'synthetic by reduction of CuCl2'
_chemical_formula_structural 'Cu Cl'
_chemical_formula_sum 'Cl Cu'
_chemical_name_mineral Nantokite
_chemical_name_systematic 'Copper(I) chloride'
_space_group_IT_number 216
_symmetry_cell_setting cubic
_symmetry_Int_Tables_number 216
_symmetry_space_group_name_Hall 'F -4 2 3'
_symmetry_space_group_name_H-M 'F -4 3 m'
_cell_angle_alpha 90
_cell_angle_beta 90
_cell_angle_gamma 90
_cell_formula_units_Z 4
_cell_length_a 5.501
_cell_length_b 5.501
_cell_length_c 5.501
_cell_volume 166.5
_exptl_crystal_density_meas 4.14
_cod_database_code 1010991
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
y,z,x
z,x,y
x,z,y
y,x,z
z,y,x
x,-y,-z
y,-z,-x
z,-x,-y
x,-z,-y
y,-x,-z
z,-y,-x
-x,y,-z
-y,z,-x
-z,x,-y
-x,z,-y
-y,x,-z
-z,y,-x
-x,-y,z
-y,-z,x
-z,-x,y
-x,-z,y
-y,-x,z
-z,-y,x
x,1/2+y,1/2+z
1/2+x,y,1/2+z
1/2+x,1/2+y,z
y,1/2+z,1/2+x
1/2+y,z,1/2+x
1/2+y,1/2+z,x
z,1/2+x,1/2+y
1/2+z,x,1/2+y
1/2+z,1/2+x,y
x,1/2+z,1/2+y
1/2+x,z,1/2+y
1/2+x,1/2+z,y
y,1/2+x,1/2+z
1/2+y,x,1/2+z
1/2+y,1/2+x,z
z,1/2+y,1/2+x
1/2+z,y,1/2+x
1/2+z,1/2+y,x
x,1/2-y,1/2-z
1/2+x,-y,1/2-z
1/2+x,1/2-y,-z
y,1/2-z,1/2-x
1/2+y,-z,1/2-x
1/2+y,1/2-z,-x
z,1/2-x,1/2-y
1/2+z,-x,1/2-y
1/2+z,1/2-x,-y
x,1/2-z,1/2-y
1/2+x,-z,1/2-y
1/2+x,1/2-z,-y
y,1/2-x,1/2-z
1/2+y,-x,1/2-z
1/2+y,1/2-x,-z
z,1/2-y,1/2-x
1/2+z,-y,1/2-x
1/2+z,1/2-y,-x
-x,1/2+y,1/2-z
1/2-x,y,1/2-z
1/2-x,1/2+y,-z
-y,1/2+z,1/2-x
1/2-y,z,1/2-x
1/2-y,1/2+z,-x
-z,1/2+x,1/2-y
1/2-z,x,1/2-y
1/2-z,1/2+x,-y
-x,1/2+z,1/2-y
1/2-x,z,1/2-y
1/2-x,1/2+z,-y
-y,1/2+x,1/2-z
1/2-y,x,1/2-z
1/2-y,1/2+x,-z
-z,1/2+y,1/2-x
1/2-z,y,1/2-x
1/2-z,1/2+y,-x
-x,1/2-y,1/2+z
1/2-x,-y,1/2+z
1/2-x,1/2-y,z
-y,1/2-z,1/2+x
1/2-y,-z,1/2+x
1/2-y,1/2-z,x
-z,1/2-x,1/2+y
1/2-z,-x,1/2+y
1/2-z,1/2-x,y
-x,1/2-z,1/2+y
1/2-x,-z,1/2+y
1/2-x,1/2-z,y
-y,1/2-x,1/2+z
1/2-y,-x,1/2+z
1/2-y,1/2-x,z
-z,1/2-y,1/2+x
1/2-z,-y,1/2+x
1/2-z,1/2-y,x
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_symmetry_multiplicity
_atom_site_Wyckoff_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
_atom_site_attached_hydrogens
_atom_site_calc_flag
Cu1 Cu1+ 4 a 0. 0. 0. 1. 0 d
Cl1 Cl1- 4 c 0.25 0.25 0.25 1. 0 d
loop_
_atom_type_symbol
_atom_type_oxidation_number
Cu1+ 1.000
Cl1- -1.000
|
1010992.cif | #------------------------------------------------------------------------------
#$Date: 2017-09-11 16:25:09 +0300 (Mon, 11 Sep 2017) $
#$Revision: 200452 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/01/09/1010992.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_1010992
loop_
_publ_author_name
'Bozorth, R M'
_publ_section_title
;
The Crystal Structure of Ammonium Fluosilicate
;
_journal_coden_ASTM JACSAT
_journal_name_full 'Journal of the American Chemical Society'
_journal_page_first 1066
_journal_page_last 1070
_journal_paper_doi 10.1021/ja01426a018
_journal_volume 44
_journal_year 1922
_chemical_compound_source synthetic
_chemical_formula_structural '(N H4)2 (Si F6)'
_chemical_formula_sum 'F6 H8 N2 Si'
_chemical_name_mineral Cryptohalite
_chemical_name_systematic 'Ammonium hexafluorosilicate'
_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 8.38
_cell_length_b 8.38
_cell_length_c 8.38
_cell_volume 588.5
_exptl_crystal_density_meas 2.01
_cod_original_formula_sum 'H8 F6 N2 Si'
_cod_database_code 1010992
_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- 8 c 0.25 0.25 0.25 1. 4 d
Si1 Si4+ 4 a 0. 0. 0. 1. 0 d
F1 F1- 24 e 0.205 0. 0. 1. 0 d
loop_
_atom_type_symbol
_atom_type_oxidation_number
N3- -3.000
Si4+ 4.000
F1- -1.000
|
1010993.cif | #------------------------------------------------------------------------------
#$Date: 2015-01-27 21:58:39 +0200 (Tue, 27 Jan 2015) $
#$Revision: 130149 $
#$URL: svn://www.crystallography.net/cod/cif/1/01/09/1010993.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_1010993
loop_
_publ_author_name
'Dickinson, R G'
'Pauling, L'
_publ_section_title 'The Crystal Structure of Molybdenite'
_journal_coden_ASTM JACSAT
_journal_name_full 'Journal of the American Chemical Society'
_journal_page_first 1466
_journal_page_last 1471
_journal_paper_doi 10.1021/ja01659a020
_journal_volume 45
_journal_year 1923
_chemical_formula_structural 'Mo S2'
_chemical_formula_sum 'Mo S2'
_chemical_name_mineral Molybdenite
_chemical_name_systematic 'Molybdenum disulfide'
_space_group_IT_number 194
_symmetry_cell_setting hexagonal
_symmetry_Int_Tables_number 194
_symmetry_space_group_name_Hall '-P 6c 2c'
_symmetry_space_group_name_H-M 'P 63/m m c'
_cell_angle_alpha 90
_cell_angle_beta 90
_cell_angle_gamma 120
_cell_formula_units_Z 2
_cell_length_a 3.15(2)
_cell_length_b 3.15(2)
_cell_length_c 12.30(7)
_cell_volume 105.7
_exptl_crystal_density_meas 4.92
_cod_database_code 1010993
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
Mo1 Mo4+ 2 c 0.3333 0.6667 0.25 1. 0 d
S1 S2- 4 f 0.3333 0.6667 0.621(4) 1. 0 d
loop_
_atom_type_symbol
_atom_type_oxidation_number
Mo4+ 4.000
S2- -2.000
|
1010994.cif | #------------------------------------------------------------------------------
#$Date: 2015-01-27 21:58:39 +0200 (Tue, 27 Jan 2015) $
#$Revision: 130149 $
#$URL: svn://www.crystallography.net/cod/cif/1/01/09/1010994.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_1010994
loop_
_publ_author_name
'McCullough, J D'
_publ_section_title 'The Crystal Structure of Selenium Dioxide'
_journal_coden_ASTM JACSAT
_journal_name_full 'Journal of the American Chemical Society'
_journal_page_first 789
_journal_page_last 794
_journal_paper_doi 10.1021/ja01284a004
_journal_volume 59
_journal_year 1937
_chemical_compound_source synthetic
_chemical_formula_structural 'Se O2'
_chemical_formula_sum 'O2 Se'
_chemical_name_mineral Downeyite
_chemical_name_systematic 'Selenium oxide'
_space_group_IT_number 135
_symmetry_cell_setting tetragonal
_symmetry_Int_Tables_number 135
_symmetry_space_group_name_Hall '-P 4c 2ab'
_symmetry_space_group_name_H-M 'P 42/m b c'
_cell_angle_alpha 90
_cell_angle_beta 90
_cell_angle_gamma 90
_cell_formula_units_Z 8
_cell_length_a 8.353(5)
_cell_length_b 8.353(5)
_cell_length_c 5.051(10)
_cell_volume 352.4
_cod_database_code 1010994
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
-y,x,1/2+z
1/2+x,1/2-y,z
1/2+y,1/2+x,1/2+z
x,y,-z
-y,x,1/2-z
1/2+x,1/2-y,-z
1/2+y,1/2+x,1/2-z
-x,-y,-z
y,-x,1/2-z
1/2-x,1/2+y,-z
1/2-y,1/2-x,1/2-z
-x,-y,z
y,-x,1/2+z
1/2-x,1/2+y,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
Se1 Se4+ 8 h 0.133(1) 0.207(2) 0. 1. 0 d
O1 O2- 8 g 0.358(5) 0.858(5) 0.25 1. 0 d
O2 O2- 8 h 0.425(10) 0.32(1) 0. 1. 0 d
loop_
_atom_type_symbol
_atom_type_oxidation_number
Se4+ 4.000
O2- -2.000
|
1010995.cif | #------------------------------------------------------------------------------
#$Date: 2022-09-25 22:10:12 +0300 (Sun, 25 Sep 2022) $
#$Revision: 278158 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/01/09/1010995.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_1010995
loop_
_publ_author_name
'Braekken, H'
_publ_section_title
;
Zur Kristallstruktur des kubischen Karborunds
;
_journal_coden_ASTM ZEKGAX
_journal_name_full
;
Zeitschrift fuer Kristallographie, Kristallgeometrie, Kristallphysik,
Kristallchemie (-144,1977)
;
_journal_page_first 572
_journal_page_last 573
_journal_volume 75
_journal_year 1930
_chemical_compound_source synthetic
_chemical_formula_structural 'Si C'
_chemical_formula_sum 'C Si'
_chemical_name_mineral 'Moissanite 3C'
_chemical_name_systematic 'Silicon carbide'
_space_group_IT_number 216
_symmetry_cell_setting cubic
_symmetry_Int_Tables_number 216
_symmetry_space_group_name_Hall 'F -4 2 3'
_symmetry_space_group_name_H-M 'F -4 3 m'
_cell_angle_alpha 90
_cell_angle_beta 90
_cell_angle_gamma 90
_cell_formula_units_Z 4
_cell_length_a 4.348(5)
_cell_length_b 4.348(5)
_cell_length_c 4.348(5)
_cell_volume 82.2
_exptl_crystal_density_meas 3.2
_cod_original_formula_sum 'Si C'
_cod_database_code 1010995
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
y,z,x
z,x,y
x,z,y
y,x,z
z,y,x
x,-y,-z
y,-z,-x
z,-x,-y
x,-z,-y
y,-x,-z
z,-y,-x
-x,y,-z
-y,z,-x
-z,x,-y
-x,z,-y
-y,x,-z
-z,y,-x
-x,-y,z
-y,-z,x
-z,-x,y
-x,-z,y
-y,-x,z
-z,-y,x
x,1/2+y,1/2+z
1/2+x,y,1/2+z
1/2+x,1/2+y,z
y,1/2+z,1/2+x
1/2+y,z,1/2+x
1/2+y,1/2+z,x
z,1/2+x,1/2+y
1/2+z,x,1/2+y
1/2+z,1/2+x,y
x,1/2+z,1/2+y
1/2+x,z,1/2+y
1/2+x,1/2+z,y
y,1/2+x,1/2+z
1/2+y,x,1/2+z
1/2+y,1/2+x,z
z,1/2+y,1/2+x
1/2+z,y,1/2+x
1/2+z,1/2+y,x
x,1/2-y,1/2-z
1/2+x,-y,1/2-z
1/2+x,1/2-y,-z
y,1/2-z,1/2-x
1/2+y,-z,1/2-x
1/2+y,1/2-z,-x
z,1/2-x,1/2-y
1/2+z,-x,1/2-y
1/2+z,1/2-x,-y
x,1/2-z,1/2-y
1/2+x,-z,1/2-y
1/2+x,1/2-z,-y
y,1/2-x,1/2-z
1/2+y,-x,1/2-z
1/2+y,1/2-x,-z
z,1/2-y,1/2-x
1/2+z,-y,1/2-x
1/2+z,1/2-y,-x
-x,1/2+y,1/2-z
1/2-x,y,1/2-z
1/2-x,1/2+y,-z
-y,1/2+z,1/2-x
1/2-y,z,1/2-x
1/2-y,1/2+z,-x
-z,1/2+x,1/2-y
1/2-z,x,1/2-y
1/2-z,1/2+x,-y
-x,1/2+z,1/2-y
1/2-x,z,1/2-y
1/2-x,1/2+z,-y
-y,1/2+x,1/2-z
1/2-y,x,1/2-z
1/2-y,1/2+x,-z
-z,1/2+y,1/2-x
1/2-z,y,1/2-x
1/2-z,1/2+y,-x
-x,1/2-y,1/2+z
1/2-x,-y,1/2+z
1/2-x,1/2-y,z
-y,1/2-z,1/2+x
1/2-y,-z,1/2+x
1/2-y,1/2-z,x
-z,1/2-x,1/2+y
1/2-z,-x,1/2+y
1/2-z,1/2-x,y
-x,1/2-z,1/2+y
1/2-x,-z,1/2+y
1/2-x,1/2-z,y
-y,1/2-x,1/2+z
1/2-y,-x,1/2+z
1/2-y,1/2-x,z
-z,1/2-y,1/2+x
1/2-z,-y,1/2+x
1/2-z,1/2-y,x
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_symmetry_multiplicity
_atom_site_Wyckoff_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
_atom_site_attached_hydrogens
_atom_site_calc_flag
Si1 Si4+ 4 a 0. 0. 0. 1. 0 d
C1 C4- 4 c 0.25 0.25 0.25 1. 0 d
loop_
_atom_type_symbol
_atom_type_oxidation_number
Si4+ 4.000
C4- -4.000
|
1010996.cif | #------------------------------------------------------------------------------
#$Date: 2015-01-27 21:58:39 +0200 (Tue, 27 Jan 2015) $
#$Revision: 130149 $
#$URL: svn://www.crystallography.net/cod/cif/1/01/09/1010996.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_1010996
loop_
_publ_author_name
'Hendricks, S B'
'Jefferson, M E'
'Mosley, V M'
_publ_section_title
;
The Crystal Structures of Some Natural and Synthetic Apatite-Like
Substances
;
_journal_coden_ASTM ZEKGAX
_journal_name_full
;
Zeitschrift fuer Kristallographie, Kristallgeometrie, Kristallphysik,
Kristallchemie (-144,1977)
;
_journal_page_first 352
_journal_page_last 369
_journal_volume 81
_journal_year 1932
_chemical_compound_source 'from Quebec Province, Canada'
_chemical_formula_structural 'Ca5 (P O4)3 F'
_chemical_formula_sum 'Ca5 F O12 P3'
_chemical_name_mineral Fluorapatite
_chemical_name_systematic 'Pentacalcium tris(phosphate) fluoride'
_space_group_IT_number 176
_symmetry_cell_setting hexagonal
_symmetry_Int_Tables_number 176
_symmetry_space_group_name_Hall '-P 6c'
_symmetry_space_group_name_H-M 'P 63/m'
_cell_angle_alpha 90
_cell_angle_beta 90
_cell_angle_gamma 120
_cell_formula_units_Z 2
_cell_length_a 9.37(1)
_cell_length_b 9.37(1)
_cell_length_c 6.88(1)
_cell_volume 523.1
_exptl_crystal_density_meas 3.19
_cod_database_code 1010996
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
-y,x-y,z
y-x,-x,z
-x,-y,1/2+z
y,y-x,1/2+z
x-y,x,1/2+z
-x,-y,-z
y,y-x,-z
x-y,x,-z
x,y,1/2-z
-y,x-y,1/2-z
y-x,-x,1/2-z
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_symmetry_multiplicity
_atom_site_Wyckoff_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
_atom_site_attached_hydrogens
_atom_site_calc_flag
Ca1 Ca2+ 4 f 0.3333 0.6667 0. 1. 0 d
Ca2 Ca2+ 6 h 0.25 0. 0.25 1. 0 d
P1 P5+ 6 h 0.417 0.361 0.25 1. 0 d
O1 O2- 6 h 0.3333 0.5 0.25 1. 0 d
O2 O2- 6 h 0.6 0.467 0.25 1. 0 d
O3 O2- 12 i 0.3333 0.25 0.063 1. 0 d
F1 F1- 2 a 0. 0. 0.25 1. 0 d
loop_
_atom_type_symbol
_atom_type_oxidation_number
Ca2+ 2.000
P5+ 5.000
O2- -2.000
F1- -1.000
|
1010997.cif | #------------------------------------------------------------------------------
#$Date: 2015-01-27 21:58:39 +0200 (Tue, 27 Jan 2015) $
#$Revision: 130149 $
#$URL: svn://www.crystallography.net/cod/cif/1/01/09/1010997.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_1010997
loop_
_publ_author_name
'Hendricks, S B'
'Jefferson, M E'
'Mosley, V M'
_publ_section_title
;
The Crystal Structures of Some Natural and Synthetic Apatite-Like
Substances
;
_journal_coden_ASTM ZEKGAX
_journal_name_full
;
Zeitschrift fuer Kristallographie, Kristallgeometrie, Kristallphysik,
Kristallchemie (-144,1977)
;
_journal_page_first 352
_journal_page_last 369
_journal_volume 81
_journal_year 1932
_chemical_compound_source
;
from Velardena Mine, Santa Eulalia District, Chihuahua, Mexic
;
_chemical_formula_structural 'Pb5 (As O4)3 Cl'
_chemical_formula_sum 'As3 Cl O12 Pb5'
_chemical_name_mineral Mimetite
_chemical_name_systematic 'Pentalead tris(arsenate) chloride'
_space_group_IT_number 176
_symmetry_cell_setting hexagonal
_symmetry_Int_Tables_number 176
_symmetry_space_group_name_Hall '-P 6c'
_symmetry_space_group_name_H-M 'P 63/m'
_cell_angle_alpha 90
_cell_angle_beta 90
_cell_angle_gamma 120
_cell_formula_units_Z 2
_cell_length_a 10.24(2)
_cell_length_b 10.24(2)
_cell_length_c 7.43(2)
_cell_volume 674.7
_exptl_crystal_density_meas 7.23
_cod_database_code 1010997
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
-y,x-y,z
y-x,-x,z
-x,-y,1/2+z
y,y-x,1/2+z
x-y,x,1/2+z
-x,-y,-z
y,y-x,-z
x-y,x,-z
x,y,1/2-z
-y,x-y,1/2-z
y-x,-x,1/2-z
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_symmetry_multiplicity
_atom_site_Wyckoff_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
_atom_site_attached_hydrogens
_atom_site_calc_flag
Pb1 Pb2+ 4 f 0.3333 0.6667 0. 1. 0 d
Pb2 Pb2+ 6 h 0.25 0. 0.25 1. 0 d
As1 As5+ 6 h 0.411 0.392 0.25 1. 0 d
O1 O2- 6 h 0.317 0.458 0.25 1. 0 d
O2 O2- 6 h 0.644 0.503 0.25 1. 0 d
O3 O2- 12 i 0.336 0.272 0.061 1. 0 d
Cl1 Cl1- 2 b 0. 0. 0. 1. 0 d
loop_
_atom_type_symbol
_atom_type_oxidation_number
Pb2+ 2.000
As5+ 5.000
O2- -2.000
Cl1- -1.000
|
1010998.cif | #------------------------------------------------------------------------------
#$Date: 2015-01-27 21:58:39 +0200 (Tue, 27 Jan 2015) $
#$Revision: 130149 $
#$URL: svn://www.crystallography.net/cod/cif/1/01/09/1010998.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_1010998
loop_
_publ_author_name
'Barth, T F W'
_publ_section_title
;
The Structures of the Minerals of the Sodalite Family
;
_journal_coden_ASTM ZEKGAX
_journal_name_full
;
Zeitschrift fuer Kristallographie, Kristallgeometrie, Kristallphysik,
Kristallchemie (-144,1977)
;
_journal_page_first 405
_journal_page_last 414
_journal_volume 83
_journal_year 1932
_chemical_compound_source
;
from Laacher See, Eifel, Germany and synthetic
;
_chemical_formula_structural 'Na8 Al6 Si6 O24 (S O4)'
_chemical_formula_sum 'Al6 Na8 O28 S Si6'
_chemical_name_mineral Nosean
_chemical_name_systematic 'Sodium aluminium silicate sulfate *'
_space_group_IT_number 215
_symmetry_cell_setting cubic
_symmetry_Int_Tables_number 215
_symmetry_space_group_name_Hall 'P -4 2 3'
_symmetry_space_group_name_H-M 'P -4 3 m'
_cell_angle_alpha 90
_cell_angle_beta 90
_cell_angle_gamma 90
_cell_formula_units_Z 1
_cell_length_a 9.05
_cell_length_b 9.05
_cell_length_c 9.05
_cell_volume 741.2
_cod_database_code 1010998
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
y,z,x
z,x,y
x,z,y
y,x,z
z,y,x
x,-y,-z
y,-z,-x
z,-x,-y
x,-z,-y
y,-x,-z
z,-y,-x
-x,y,-z
-y,z,-x
-z,x,-y
-x,z,-y
-y,x,-z
-z,y,-x
-x,-y,z
-y,-z,x
-z,-x,y
-x,-z,y
-y,-x,z
-z,-y,x
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_symmetry_multiplicity
_atom_site_Wyckoff_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
_atom_site_attached_hydrogens
_atom_site_calc_flag
Na1 Na1+ 4 e 0.15 0.15 0.15 1. 0 d
Na2 Na1+ 4 e 0.75 0.75 0.75 1. 0 d
Al1 Al3+ 12 h 0.25 0. 0.5 0.5 0 d
Si1 Si4+ 12 h 0.25 0. 0.5 0.5 0 d
O1 O2- 12 i 0.144 0.144 0.473 1. 0 d
O2 O2- 12 i 0.645 0.645 -0.028 1. 0 d
O3 O2- 4 e 0.897 0.897 0.897 1. 0 d
S1 S6+ 1 a 0. 0. 0. 1. 0 d
loop_
_atom_type_symbol
_atom_type_oxidation_number
Na1+ 1.000
Al3+ 3.000
Si4+ 4.000
O2- -2.000
S6+ 6.000
|
1010999.cif | #------------------------------------------------------------------------------
#$Date: 2015-01-27 21:58:39 +0200 (Tue, 27 Jan 2015) $
#$Revision: 130149 $
#$URL: svn://www.crystallography.net/cod/cif/1/01/09/1010999.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_1010999
loop_
_publ_author_name
'Heritsch, H'
_publ_section_title
;
Roentgenographische Untersuchungen an einem Granat aus der
Lieserschlucht bei Spittal a. d. Drau (Kaernten)
;
_journal_coden_ASTM ZEKGAX
_journal_name_full
;
Zeitschrift fuer Kristallographie, Kristallgeometrie, Kristallphysik,
Kristallchemie (-144,1977)
;
_journal_page_first 392
_journal_page_last 403
_journal_volume 85
_journal_year 1933
_chemical_compound_source 'from Lieserschlucht, Spittal/Drau, Kaernten'
_chemical_formula_analytical
;
Ca1.41 Mg.23 Mn.03 Fe1.59 Ti.01 Al1.80 Si2.93 O11.97
;
_chemical_formula_structural 'Ca1.5 Fe1.76 Al1.80 Si2.94 O12'
_chemical_formula_sum 'Al1.8 Ca1.5 Fe1.76 O12 Si2.94'
_chemical_name_mineral 'Almandine calcian'
_chemical_name_systematic 'Calcium iron iron(III) aluminium silicate *'
_space_group_IT_number 230
_symmetry_cell_setting cubic
_symmetry_Int_Tables_number 230
_symmetry_space_group_name_Hall '-I 4bd 2c 3'
_symmetry_space_group_name_H-M 'I a -3 d'
_cell_angle_alpha 90
_cell_angle_beta 90
_cell_angle_gamma 90
_cell_formula_units_Z 8
_cell_length_a 11.668(19)
_cell_length_b 11.668(19)
_cell_length_c 11.668(19)
_cell_volume 1588.5
_exptl_crystal_density_meas 3.88
_cod_database_code 1010999
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
1/2+x,1/2-y,-z
-x,1/2+y,1/2-z
1/2-x,-y,1/2+z
y,z,x
1/2-y,-z,1/2+x
1/2+y,1/2-z,-x
-y,1/2+z,1/2-x
z,x,y
-z,1/2+x,1/2-y
1/2-z,-x,1/2+y
1/2+z,1/2-x,-y
-x,-y,-z
1/2-x,1/2+y,z
x,1/2-y,1/2+z
1/2+x,y,1/2-z
-y,-z,-x
1/2+y,z,1/2-x
1/2-y,1/2+z,x
y,1/2-z,1/2+x
-z,-x,-y
z,1/2-x,1/2+y
1/2+z,x,1/2-y
1/2-z,1/2+x,y
1/4+x,1/4+z,1/4+y
3/4+x,1/4-z,3/4-y
1/4-x,3/4-z,3/4+y
3/4-x,3/4+z,1/4-y
1/4+y,1/4+x,1/4+z
3/4-y,3/4+x,1/4-z
3/4+y,1/4-x,3/4-z
1/4-y,3/4-x,3/4+z
1/4+z,1/4+y,1/4+x
1/4-z,3/4-y,3/4+x
3/4-z,3/4+y,1/4-x
3/4+z,1/4-y,3/4-x
1/4-x,1/4-z,1/4-y
3/4-x,1/4+z,3/4+y
1/4+x,3/4+z,3/4-y
3/4+x,3/4-z,1/4+y
1/4-y,1/4-x,1/4-z
3/4+y,3/4-x,1/4+z
3/4-y,1/4+x,3/4+z
1/4+y,3/4+x,3/4-z
1/4-z,1/4-y,1/4-x
1/4+z,3/4+y,3/4-x
3/4+z,3/4-y,1/4+x
3/4-z,1/4+y,3/4+x
1/2+x,1/2+y,1/2+z
x,-y,1/2-z
1/2-x,y,-z
-x,1/2-y,z
1/2+y,1/2+z,1/2+x
-y,1/2-z,x
y,-z,1/2-x
1/2-y,z,-x
1/2+z,1/2+x,1/2+y
1/2-z,x,-y
-z,1/2-x,y
z,-x,1/2-y
1/2-x,1/2-y,1/2-z
-x,y,1/2+z
1/2+x,-y,z
x,1/2+y,-z
1/2-y,1/2-z,1/2-x
y,1/2+z,-x
-y,z,1/2+x
1/2+y,-z,x
1/2-z,1/2-x,1/2-y
1/2+z,-x,y
z,1/2+x,-y
-z,x,1/2+y
3/4+x,3/4+z,3/4+y
1/4+x,3/4-z,1/4-y
3/4-x,1/4-z,1/4+y
1/4-x,1/4+z,3/4-y
3/4+y,3/4+x,3/4+z
1/4-y,1/4+x,3/4-z
1/4+y,3/4-x,1/4-z
3/4-y,1/4-x,1/4+z
3/4+z,3/4+y,3/4+x
3/4-z,1/4-y,1/4+x
1/4-z,1/4+y,3/4-x
1/4+z,3/4-y,1/4-x
3/4-x,3/4-z,3/4-y
1/4-x,3/4+z,1/4+y
3/4+x,1/4+z,1/4-y
1/4+x,1/4-z,3/4+y
3/4-y,3/4-x,3/4-z
1/4+y,1/4-x,3/4+z
1/4-y,3/4+x,1/4+z
3/4+y,1/4+x,1/4-z
3/4-z,3/4-y,3/4-x
3/4+z,1/4+y,1/4-x
1/4+z,1/4-y,3/4+x
1/4-z,3/4+y,1/4+x
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_symmetry_multiplicity
_atom_site_Wyckoff_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
_atom_site_attached_hydrogens
_atom_site_calc_flag
Ca1 Ca2+ 24 c 0.25 0.125 0. 0.5 0 d
Fe1 Fe2+ 24 c 0.25 0.125 0. 0.5 0 d
Fe2 Fe3+ 16 a 0. 0. 0. 0.13 0 d
Al1 Al3+ 16 a 0. 0. 0. 0.87 0 d
Al2 Al3+ 24 d 0.25 0.375 0. 0.02 0 d
Si1 Si4+ 24 d 0.25 0.375 0. 0.98 0 d
O1 O2- 96 h -0.041 0.049 0.153 1. 0 d
loop_
_atom_type_symbol
_atom_type_oxidation_number
Ca2+ 2.000
Fe2+ 2.000
Fe3+ 3.000
Al3+ 3.000
Si4+ 4.000
O2- -2.000
|
1011000.cif | #------------------------------------------------------------------------------
#$Date: 2016-02-14 16:26:36 +0200 (Sun, 14 Feb 2016) $
#$Revision: 176435 $
#$URL: svn://www.crystallography.net/cod/cif/1/01/10/1011000.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_1011000
loop_
_publ_author_name
'Gaertner, H R von'
_publ_section_title
;
Die Kristallstrukturen von Loparit und Pyrochlor
;
_journal_coden_ASTM NJMABV
_journal_name_full
;
Neues Jahrbuch fuer Mineralogie, Geologie und Palaeontologie. Beilagen,
Abt. A (1925-1942)
;
_journal_page_first 1
_journal_page_last 30
_journal_volume 61
_journal_year 1930
_chemical_compound_source 'from Umptek, Kola Peninsula'
_chemical_formula_structural 'Na.5 Ce.3 Ca.2 Ti.8 Nb.2 O3'
_chemical_formula_sum 'Ca0.2 Ce0.3 Na0.5 Nb0.2 O3 Ti0.8'
_chemical_name_mineral 'Loparite (Ce)'
_chemical_name_systematic
;
Sodium calcium niobium titanium oxide (.8/.2/.8/.2/3)
;
_space_group_IT_number 221
_symmetry_cell_setting cubic
_symmetry_Int_Tables_number 221
_symmetry_space_group_name_Hall '-P 4 2 3'
_symmetry_space_group_name_H-M 'P m -3 m'
_cell_angle_alpha 90
_cell_angle_beta 90
_cell_angle_gamma 90
_cell_formula_units_Z 1
_cell_length_a 3.854(18)
_cell_length_b 3.854(18)
_cell_length_c 3.854(18)
_cell_volume 57.2
_exptl_crystal_density_meas 5
_cod_original_formula_sum 'Ca.2 Ce.3 Na.5 Nb.2 O3 Ti.8'
_cod_database_code 1011000
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
y,z,x
z,x,y
x,z,y
y,x,z
z,y,x
x,-y,-z
y,-z,-x
z,-x,-y
x,-z,-y
y,-x,-z
z,-y,-x
-x,y,-z
-y,z,-x
-z,x,-y
-x,z,-y
-y,x,-z
-z,y,-x
-x,-y,z
-y,-z,x
-z,-x,y
-x,-z,y
-y,-x,z
-z,-y,x
-x,-y,-z
-y,-z,-x
-z,-x,-y
-x,-z,-y
-y,-x,-z
-z,-y,-x
-x,y,z
-y,z,x
-z,x,y
-x,z,y
-y,x,z
-z,y,x
x,-y,z
y,-z,x
z,-x,y
x,-z,y
y,-x,z
z,-y,x
x,y,-z
y,z,-x
z,x,-y
x,z,-y
y,x,-z
z,y,-x
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_symmetry_multiplicity
_atom_site_Wyckoff_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
_atom_site_attached_hydrogens
_atom_site_calc_flag
Na1 Na1+ 1 a 0. 0. 0. 0.5 0 d
Ce1 Ce3+ 1 a 0. 0. 0. 0.3 0 d
Ca1 Ca2+ 1 a 0. 0. 0. 0.2 0 d
Ti1 Ti4+ 1 b 0.5 0.5 0.5 0.8 0 d
Nb1 Nb5+ 1 b 0.5 0.5 0.5 0.2 0 d
O1 O2- 3 c 0.5 0.5 0. 1. 0 d
loop_
_atom_type_symbol
_atom_type_oxidation_number
Na1+ 1.000
Ce3+ 3.000
Ca2+ 2.000
Ti4+ 4.000
Nb5+ 5.000
O2- -2.000
|
1011001.cif | #------------------------------------------------------------------------------
#$Date: 2016-02-18 17:37:37 +0200 (Thu, 18 Feb 2016) $
#$Revision: 176729 $
#$URL: svn://www.crystallography.net/cod/cif/1/01/10/1011001.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_1011001
loop_
_publ_author_name
'Passerini, L'
_publ_section_title
;
Ricerche sugli Spinelli.- II. I composti. Cu Al2 O4, Mg Al2 O4, Mg Fe2
O4, Zn Al2 O4, Zn Cr2 O4, Zn Fe2 O4, Mn Fe2 O4
;
_journal_coden_ASTM GCITA9
_journal_name_full 'Gazzetta Chimica Italiana'
_journal_page_first 389
_journal_page_last 399
_journal_volume 60
_journal_year 1930
_chemical_compound_source synthetic
_chemical_formula_structural 'Zn Al2 O4'
_chemical_formula_sum 'Al2 O4 Zn'
_chemical_name_mineral Gahnite
_chemical_name_systematic 'Zinc dialuminium oxide'
_space_group_IT_number 227
_symmetry_cell_setting cubic
_symmetry_space_group_name_Hall 'F 4d 2 3 -1d'
_symmetry_space_group_name_H-M 'F d -3 m :1'
_cell_angle_alpha 90
_cell_angle_beta 90
_cell_angle_gamma 90
_cell_formula_units_Z 8
_cell_length_a 8.066(5)
_cell_length_b 8.066(5)
_cell_length_c 8.066(5)
_cell_volume 524.8
_exptl_crystal_density_meas 4.58
_cod_original_sg_symbol_H-M 'F d -3 m S'
_cod_database_code 1011001
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
y,z,x
z,x,y
x,z,y
y,x,z
z,y,x
x,-y,-z
y,-z,-x
z,-x,-y
x,-z,-y
y,-x,-z
z,-y,-x
-x,y,-z
-y,z,-x
-z,x,-y
-x,z,-y
-y,x,-z
-z,y,-x
-x,-y,z
-y,-z,x
-z,-x,y
-x,-z,y
-y,-x,z
-z,-y,x
1/4-x,1/4-y,1/4-z
1/4-y,1/4-z,1/4-x
1/4-z,1/4-x,1/4-y
1/4-x,1/4-z,1/4-y
1/4-y,1/4-x,1/4-z
1/4-z,1/4-y,1/4-x
1/4-x,1/4+y,1/4+z
1/4-y,1/4+z,1/4+x
1/4-z,1/4+x,1/4+y
1/4-x,1/4+z,1/4+y
1/4-y,1/4+x,1/4+z
1/4-z,1/4+y,1/4+x
1/4+x,1/4-y,1/4+z
1/4+y,1/4-z,1/4+x
1/4+z,1/4-x,1/4+y
1/4+x,1/4-z,1/4+y
1/4+y,1/4-x,1/4+z
1/4+z,1/4-y,1/4+x
1/4+x,1/4+y,1/4-z
1/4+y,1/4+z,1/4-x
1/4+z,1/4+x,1/4-y
1/4+x,1/4+z,1/4-y
1/4+y,1/4+x,1/4-z
1/4+z,1/4+y,1/4-x
x,1/2+y,1/2+z
1/2+x,y,1/2+z
1/2+x,1/2+y,z
y,1/2+z,1/2+x
1/2+y,z,1/2+x
1/2+y,1/2+z,x
z,1/2+x,1/2+y
1/2+z,x,1/2+y
1/2+z,1/2+x,y
x,1/2+z,1/2+y
1/2+x,z,1/2+y
1/2+x,1/2+z,y
y,1/2+x,1/2+z
1/2+y,x,1/2+z
1/2+y,1/2+x,z
z,1/2+y,1/2+x
1/2+z,y,1/2+x
1/2+z,1/2+y,x
x,1/2-y,1/2-z
1/2+x,-y,1/2-z
1/2+x,1/2-y,-z
y,1/2-z,1/2-x
1/2+y,-z,1/2-x
1/2+y,1/2-z,-x
z,1/2-x,1/2-y
1/2+z,-x,1/2-y
1/2+z,1/2-x,-y
x,1/2-z,1/2-y
1/2+x,-z,1/2-y
1/2+x,1/2-z,-y
y,1/2-x,1/2-z
1/2+y,-x,1/2-z
1/2+y,1/2-x,-z
z,1/2-y,1/2-x
1/2+z,-y,1/2-x
1/2+z,1/2-y,-x
-x,1/2+y,1/2-z
1/2-x,y,1/2-z
1/2-x,1/2+y,-z
-y,1/2+z,1/2-x
1/2-y,z,1/2-x
1/2-y,1/2+z,-x
-z,1/2+x,1/2-y
1/2-z,x,1/2-y
1/2-z,1/2+x,-y
-x,1/2+z,1/2-y
1/2-x,z,1/2-y
1/2-x,1/2+z,-y
-y,1/2+x,1/2-z
1/2-y,x,1/2-z
1/2-y,1/2+x,-z
-z,1/2+y,1/2-x
1/2-z,y,1/2-x
1/2-z,1/2+y,-x
-x,1/2-y,1/2+z
1/2-x,-y,1/2+z
1/2-x,1/2-y,z
-y,1/2-z,1/2+x
1/2-y,-z,1/2+x
1/2-y,1/2-z,x
-z,1/2-x,1/2+y
1/2-z,-x,1/2+y
1/2-z,1/2-x,y
-x,1/2-z,1/2+y
1/2-x,-z,1/2+y
1/2-x,1/2-z,y
-y,1/2-x,1/2+z
1/2-y,-x,1/2+z
1/2-y,1/2-x,z
-z,1/2-y,1/2+x
1/2-z,-y,1/2+x
1/2-z,1/2-y,x
1/4-x,3/4-y,3/4-z
3/4-x,1/4-y,3/4-z
3/4-x,3/4-y,1/4-z
1/4-y,3/4-z,3/4-x
3/4-y,1/4-z,3/4-x
3/4-y,3/4-z,1/4-x
1/4-z,3/4-x,3/4-y
3/4-z,1/4-x,3/4-y
3/4-z,3/4-x,1/4-y
1/4-x,3/4-z,3/4-y
3/4-x,1/4-z,3/4-y
3/4-x,3/4-z,1/4-y
1/4-y,3/4-x,3/4-z
3/4-y,1/4-x,3/4-z
3/4-y,3/4-x,1/4-z
1/4-z,3/4-y,3/4-x
3/4-z,1/4-y,3/4-x
3/4-z,3/4-y,1/4-x
1/4-x,3/4+y,3/4+z
3/4-x,1/4+y,3/4+z
3/4-x,3/4+y,1/4+z
1/4-y,3/4+z,3/4+x
3/4-y,1/4+z,3/4+x
3/4-y,3/4+z,1/4+x
1/4-z,3/4+x,3/4+y
3/4-z,1/4+x,3/4+y
3/4-z,3/4+x,1/4+y
1/4-x,3/4+z,3/4+y
3/4-x,1/4+z,3/4+y
3/4-x,3/4+z,1/4+y
1/4-y,3/4+x,3/4+z
3/4-y,1/4+x,3/4+z
3/4-y,3/4+x,1/4+z
1/4-z,3/4+y,3/4+x
3/4-z,1/4+y,3/4+x
3/4-z,3/4+y,1/4+x
1/4+x,3/4-y,3/4+z
3/4+x,1/4-y,3/4+z
3/4+x,3/4-y,1/4+z
1/4+y,3/4-z,3/4+x
3/4+y,1/4-z,3/4+x
3/4+y,3/4-z,1/4+x
1/4+z,3/4-x,3/4+y
3/4+z,1/4-x,3/4+y
3/4+z,3/4-x,1/4+y
1/4+x,3/4-z,3/4+y
3/4+x,1/4-z,3/4+y
3/4+x,3/4-z,1/4+y
1/4+y,3/4-x,3/4+z
3/4+y,1/4-x,3/4+z
3/4+y,3/4-x,1/4+z
1/4+z,3/4-y,3/4+x
3/4+z,1/4-y,3/4+x
3/4+z,3/4-y,1/4+x
1/4+x,3/4+y,3/4-z
3/4+x,1/4+y,3/4-z
3/4+x,3/4+y,1/4-z
1/4+y,3/4+z,3/4-x
3/4+y,1/4+z,3/4-x
3/4+y,3/4+z,1/4-x
1/4+z,3/4+x,3/4-y
3/4+z,1/4+x,3/4-y
3/4+z,3/4+x,1/4-y
1/4+x,3/4+z,3/4-y
3/4+x,1/4+z,3/4-y
3/4+x,3/4+z,1/4-y
1/4+y,3/4+x,3/4-z
3/4+y,1/4+x,3/4-z
3/4+y,3/4+x,1/4-z
1/4+z,3/4+y,3/4-x
3/4+z,1/4+y,3/4-x
3/4+z,3/4+y,1/4-x
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_symmetry_multiplicity
_atom_site_Wyckoff_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
_atom_site_attached_hydrogens
_atom_site_calc_flag
Zn1 Zn2+ 8 a 0. 0. 0. 1. 0 d
Al1 Al3+ 16 d 0.625 0.625 0.625 1. 0 d
O1 O2- 32 e 0.375 0.375 0.375 1. 0 d
loop_
_atom_type_symbol
_atom_type_oxidation_number
Zn2+ 2.000
Al3+ 3.000
O2- -2.000
|
1011002.cif | #------------------------------------------------------------------------------
#$Date: 2015-01-27 21:58:39 +0200 (Tue, 27 Jan 2015) $
#$Revision: 130149 $
#$URL: svn://www.crystallography.net/cod/cif/1/01/10/1011002.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_1011002
loop_
_publ_author_name
'Raaz, F'
_publ_section_title
;
Ueber den Feinbau des Gehlenit. Ein Beitrag zur Kenntnis der Melilithe
;
_journal_coden_ASTM SWWMAO
_journal_name_full
;
Sitzungsberichte der Akademie der Wissenschaften in Wien, Mathematisch-
Naturwissenschaftliche Klasse, Abteilung 1: Mineralogie, Biologie,
Erdkunde
;
_journal_page_first 645
_journal_page_last 672
_journal_volume 139
_journal_year 1930
_chemical_compound_source synthetic
_chemical_formula_structural 'Ca2 Al2 (Si O4) O3'
_chemical_formula_sum 'Al2 Ca2 O7 Si'
_chemical_name_mineral Gehlenite
_chemical_name_systematic 'Dicalcium dialuminium silicate trioxide'
_space_group_IT_number 113
_symmetry_cell_setting tetragonal
_symmetry_Int_Tables_number 113
_symmetry_space_group_name_Hall 'P -4 2ab'
_symmetry_space_group_name_H-M 'P -4 21 m'
_cell_angle_alpha 90
_cell_angle_beta 90
_cell_angle_gamma 90
_cell_formula_units_Z 2
_cell_length_a 7.69
_cell_length_b 7.69
_cell_length_c 5.1
_cell_volume 301.6
_exptl_crystal_density_meas 3.05
_cod_database_code 1011002
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
1/2-x,1/2+y,-z
-x,-y,z
1/2+x,1/2-y,-z
-y,x,-z
1/2+y,1/2+x,z
y,-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
Ca1 Ca2+ 4 e 0.16 0.34 0.49 1. 0 d
Al1 Al3+ 4 e 0.35 0.15 0.05 1. 0 d
Si1 Si4+ 2 a 0. 0. 0. 1. 0 d
O1 O2- 2 c 0. 0.5 -0.19 1. 0 d
O2 O2- 4 e 0.35 0.15 -0.26 1. 0 d
O3 O2- 8 f 0.15 0.09 0.19 1. 0 d
loop_
_atom_type_symbol
_atom_type_oxidation_number
Ca2+ 2.000
Al3+ 3.000
Si4+ 4.000
O2- -2.000
|
1011003.cif | #------------------------------------------------------------------------------
#$Date: 2017-10-13 02:32:00 +0300 (Fri, 13 Oct 2017) $
#$Revision: 201954 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/01/10/1011003.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_1011003
loop_
_publ_author_name
'Walmsley, H P'
_publ_section_title
;
The Structure of the Smoke Particles From a Cadmium Arc
;
_journal_coden_ASTM PPSOAU
_journal_name_full 'Proceedings of the Physical Society, London'
_journal_page_first 7
_journal_page_last 13
_journal_paper_doi 10.1088/0959-5309/40/1/302
_journal_volume 40
_journal_year 1928
_chemical_compound_source 'synthetic from electric arc'
_chemical_formula_structural 'Cd O'
_chemical_formula_sum 'Cd O'
_chemical_name_mineral Monteponite
_chemical_name_systematic 'Cadmium 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 4.699(2)
_cell_length_b 4.699(2)
_cell_length_c 4.699(2)
_cell_volume 103.8
_exptl_crystal_density_meas 8.15
_cod_database_code 1011003
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
y,z,x
z,x,y
x,z,y
y,x,z
z,y,x
x,-y,-z
y,-z,-x
z,-x,-y
x,-z,-y
y,-x,-z
z,-y,-x
-x,y,-z
-y,z,-x
-z,x,-y
-x,z,-y
-y,x,-z
-z,y,-x
-x,-y,z
-y,-z,x
-z,-x,y
-x,-z,y
-y,-x,z
-z,-y,x
-x,-y,-z
-y,-z,-x
-z,-x,-y
-x,-z,-y
-y,-x,-z
-z,-y,-x
-x,y,z
-y,z,x
-z,x,y
-x,z,y
-y,x,z
-z,y,x
x,-y,z
y,-z,x
z,-x,y
x,-z,y
y,-x,z
z,-y,x
x,y,-z
y,z,-x
z,x,-y
x,z,-y
y,x,-z
z,y,-x
x,1/2+y,1/2+z
1/2+x,y,1/2+z
1/2+x,1/2+y,z
y,1/2+z,1/2+x
1/2+y,z,1/2+x
1/2+y,1/2+z,x
z,1/2+x,1/2+y
1/2+z,x,1/2+y
1/2+z,1/2+x,y
x,1/2+z,1/2+y
1/2+x,z,1/2+y
1/2+x,1/2+z,y
y,1/2+x,1/2+z
1/2+y,x,1/2+z
1/2+y,1/2+x,z
z,1/2+y,1/2+x
1/2+z,y,1/2+x
1/2+z,1/2+y,x
x,1/2-y,1/2-z
1/2+x,-y,1/2-z
1/2+x,1/2-y,-z
y,1/2-z,1/2-x
1/2+y,-z,1/2-x
1/2+y,1/2-z,-x
z,1/2-x,1/2-y
1/2+z,-x,1/2-y
1/2+z,1/2-x,-y
x,1/2-z,1/2-y
1/2+x,-z,1/2-y
1/2+x,1/2-z,-y
y,1/2-x,1/2-z
1/2+y,-x,1/2-z
1/2+y,1/2-x,-z
z,1/2-y,1/2-x
1/2+z,-y,1/2-x
1/2+z,1/2-y,-x
-x,1/2+y,1/2-z
1/2-x,y,1/2-z
1/2-x,1/2+y,-z
-y,1/2+z,1/2-x
1/2-y,z,1/2-x
1/2-y,1/2+z,-x
-z,1/2+x,1/2-y
1/2-z,x,1/2-y
1/2-z,1/2+x,-y
-x,1/2+z,1/2-y
1/2-x,z,1/2-y
1/2-x,1/2+z,-y
-y,1/2+x,1/2-z
1/2-y,x,1/2-z
1/2-y,1/2+x,-z
-z,1/2+y,1/2-x
1/2-z,y,1/2-x
1/2-z,1/2+y,-x
-x,1/2-y,1/2+z
1/2-x,-y,1/2+z
1/2-x,1/2-y,z
-y,1/2-z,1/2+x
1/2-y,-z,1/2+x
1/2-y,1/2-z,x
-z,1/2-x,1/2+y
1/2-z,-x,1/2+y
1/2-z,1/2-x,y
-x,1/2-z,1/2+y
1/2-x,-z,1/2+y
1/2-x,1/2-z,y
-y,1/2-x,1/2+z
1/2-y,-x,1/2+z
1/2-y,1/2-x,z
-z,1/2-y,1/2+x
1/2-z,-y,1/2+x
1/2-z,1/2-y,x
-x,1/2-y,1/2-z
1/2-x,-y,1/2-z
1/2-x,1/2-y,-z
-y,1/2-z,1/2-x
1/2-y,-z,1/2-x
1/2-y,1/2-z,-x
-z,1/2-x,1/2-y
1/2-z,-x,1/2-y
1/2-z,1/2-x,-y
-x,1/2-z,1/2-y
1/2-x,-z,1/2-y
1/2-x,1/2-z,-y
-y,1/2-x,1/2-z
1/2-y,-x,1/2-z
1/2-y,1/2-x,-z
-z,1/2-y,1/2-x
1/2-z,-y,1/2-x
1/2-z,1/2-y,-x
-x,1/2+y,1/2+z
1/2-x,y,1/2+z
1/2-x,1/2+y,z
-y,1/2+z,1/2+x
1/2-y,z,1/2+x
1/2-y,1/2+z,x
-z,1/2+x,1/2+y
1/2-z,x,1/2+y
1/2-z,1/2+x,y
-x,1/2+z,1/2+y
1/2-x,z,1/2+y
1/2-x,1/2+z,y
-y,1/2+x,1/2+z
1/2-y,x,1/2+z
1/2-y,1/2+x,z
-z,1/2+y,1/2+x
1/2-z,y,1/2+x
1/2-z,1/2+y,x
x,1/2-y,1/2+z
1/2+x,-y,1/2+z
1/2+x,1/2-y,z
y,1/2-z,1/2+x
1/2+y,-z,1/2+x
1/2+y,1/2-z,x
z,1/2-x,1/2+y
1/2+z,-x,1/2+y
1/2+z,1/2-x,y
x,1/2-z,1/2+y
1/2+x,-z,1/2+y
1/2+x,1/2-z,y
y,1/2-x,1/2+z
1/2+y,-x,1/2+z
1/2+y,1/2-x,z
z,1/2-y,1/2+x
1/2+z,-y,1/2+x
1/2+z,1/2-y,x
x,1/2+y,1/2-z
1/2+x,y,1/2-z
1/2+x,1/2+y,-z
y,1/2+z,1/2-x
1/2+y,z,1/2-x
1/2+y,1/2+z,-x
z,1/2+x,1/2-y
1/2+z,x,1/2-y
1/2+z,1/2+x,-y
x,1/2+z,1/2-y
1/2+x,z,1/2-y
1/2+x,1/2+z,-y
y,1/2+x,1/2-z
1/2+y,x,1/2-z
1/2+y,1/2+x,-z
z,1/2+y,1/2-x
1/2+z,y,1/2-x
1/2+z,1/2+y,-x
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_symmetry_multiplicity
_atom_site_Wyckoff_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
_atom_site_attached_hydrogens
_atom_site_calc_flag
Cd1 Cd2+ 4 a 0. 0. 0. 1. 0 d
O1 O2- 4 b 0.5 0.5 0.5 1. 0 d
loop_
_atom_type_symbol
_atom_type_oxidation_number
Cd2+ 2.000
O2- -2.000
loop_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 ChemSpider 8373197
|
1011004.cif | #------------------------------------------------------------------------------
#$Date: 2016-02-18 17:37:37 +0200 (Thu, 18 Feb 2016) $
#$Revision: 176729 $
#$URL: svn://www.crystallography.net/cod/cif/1/01/10/1011004.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_1011004
loop_
_publ_author_name
'Schrewelius, N'
_publ_section_title
;
Roentgenuntersuchung der Verbindungen Na Sb (O H)6, Na Sb F6, Na Sb O3
und gleichartiger Stoffe
;
_journal_coden_ASTM ZAACAB
_journal_name_full
;
Zeitschrift fuer Anorganische und Allgemeine Chemie
;
_journal_page_first 241
_journal_page_last 254
_journal_paper_doi 10.1002/zaac.19382380209
_journal_volume 238
_journal_year 1938
_chemical_compound_source 'synthetic from solution'
_chemical_formula_structural 'Na (Sb (O H)6)'
_chemical_formula_sum 'H6 Na O6 Sb'
_chemical_name_mineral Mopungite
_chemical_name_systematic 'Sodium hexahydroxoantimonate'
_space_group_IT_number 86
_symmetry_cell_setting tetragonal
_symmetry_space_group_name_Hall '-P 4bc'
_symmetry_space_group_name_H-M 'P 42/n :2'
_cell_angle_alpha 90
_cell_angle_beta 90
_cell_angle_gamma 90
_cell_formula_units_Z 4
_cell_length_a 8.01
_cell_length_b 8.01
_cell_length_c 7.88
_cell_volume 505.6
_exptl_crystal_density_meas 3.21
_cod_original_sg_symbol_H-M 'P 42/n Z'
_cod_database_code 1011004
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
1/2-x,1/2-y,z
-y,1/2+x,1/2+z
1/2+y,-x,1/2+z
-x,-y,-z
1/2+x,1/2+y,-z
y,1/2-x,1/2-z
1/2-y,x,1/2-z
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_symmetry_multiplicity
_atom_site_Wyckoff_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
_atom_site_attached_hydrogens
_atom_site_calc_flag
Na1 Na1+ 4 d 0. 0. 0.5 1. 0 d
Sb1 Sb5+ 4 c 0. 0. 0. 1. 0 d
O1 O2- 8 g 0.28 0.025 0.34 1. 1 d
O2 O2- 8 g 0.025 0.28 0.34 1. 1 d
O3 O2- 8 g 0.175 0.175 0.025 1. 1 d
loop_
_atom_type_symbol
_atom_type_oxidation_number
Na1+ 1.000
Sb5+ 5.000
O2- -2.000
H1+ 1.000
|
1011005.cif | #------------------------------------------------------------------------------
#$Date: 2023-03-26 11:09:57 +0300 (Sun, 26 Mar 2023) $
#$Revision: 282068 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/01/10/1011005.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_1011005
loop_
_publ_author_name
'Lundqvist, D'
'Westgren, A'
_publ_section_title 'Roentgenuntersuchung des Systems Co S'
_journal_coden_ASTM ZAACAB
_journal_name_full
;
Zeitschrift fuer Anorganische und Allgemeine Chemie
;
_journal_page_first 85
_journal_page_last 88
_journal_paper_doi 10.1002/zaac.19382390110
_journal_volume 239
_journal_year 1938
_chemical_formula_structural 'Co3 S4'
_chemical_formula_sum 'Co3 S4'
_chemical_name_mineral Linnaeite
_chemical_name_systematic 'Cobalt dicobalt(III) sulfide'
_space_group_IT_number 227
_symmetry_cell_setting cubic
_symmetry_space_group_name_Hall 'F 4d 2 3 -1d'
_symmetry_space_group_name_H-M 'F d -3 m :1'
_cell_angle_alpha 90
_cell_angle_beta 90
_cell_angle_gamma 90
_cell_formula_units_Z 8
_cell_length_a 9.401
_cell_length_b 9.401
_cell_length_c 9.401
_cell_volume 830.8
_database_code_amcsd 0015751
_exptl_crystal_density_diffrn 4.878
_exptl_crystal_density_meas 4.65
_cod_original_sg_symbol_H-M 'F d -3 m S'
_cod_database_code 1011005
loop_
_space_group_symop_operation_xyz
x,y,z
y,z,x
z,x,y
x,z,y
y,x,z
z,y,x
x,-y,-z
y,-z,-x
z,-x,-y
x,-z,-y
y,-x,-z
z,-y,-x
-x,y,-z
-y,z,-x
-z,x,-y
-x,z,-y
-y,x,-z
-z,y,-x
-x,-y,z
-y,-z,x
-z,-x,y
-x,-z,y
-y,-x,z
-z,-y,x
1/4-x,1/4-y,1/4-z
1/4-y,1/4-z,1/4-x
1/4-z,1/4-x,1/4-y
1/4-x,1/4-z,1/4-y
1/4-y,1/4-x,1/4-z
1/4-z,1/4-y,1/4-x
1/4-x,1/4+y,1/4+z
1/4-y,1/4+z,1/4+x
1/4-z,1/4+x,1/4+y
1/4-x,1/4+z,1/4+y
1/4-y,1/4+x,1/4+z
1/4-z,1/4+y,1/4+x
1/4+x,1/4-y,1/4+z
1/4+y,1/4-z,1/4+x
1/4+z,1/4-x,1/4+y
1/4+x,1/4-z,1/4+y
1/4+y,1/4-x,1/4+z
1/4+z,1/4-y,1/4+x
1/4+x,1/4+y,1/4-z
1/4+y,1/4+z,1/4-x
1/4+z,1/4+x,1/4-y
1/4+x,1/4+z,1/4-y
1/4+y,1/4+x,1/4-z
1/4+z,1/4+y,1/4-x
x,1/2+y,1/2+z
1/2+x,y,1/2+z
1/2+x,1/2+y,z
y,1/2+z,1/2+x
1/2+y,z,1/2+x
1/2+y,1/2+z,x
z,1/2+x,1/2+y
1/2+z,x,1/2+y
1/2+z,1/2+x,y
x,1/2+z,1/2+y
1/2+x,z,1/2+y
1/2+x,1/2+z,y
y,1/2+x,1/2+z
1/2+y,x,1/2+z
1/2+y,1/2+x,z
z,1/2+y,1/2+x
1/2+z,y,1/2+x
1/2+z,1/2+y,x
x,1/2-y,1/2-z
1/2+x,-y,1/2-z
1/2+x,1/2-y,-z
y,1/2-z,1/2-x
1/2+y,-z,1/2-x
1/2+y,1/2-z,-x
z,1/2-x,1/2-y
1/2+z,-x,1/2-y
1/2+z,1/2-x,-y
x,1/2-z,1/2-y
1/2+x,-z,1/2-y
1/2+x,1/2-z,-y
y,1/2-x,1/2-z
1/2+y,-x,1/2-z
1/2+y,1/2-x,-z
z,1/2-y,1/2-x
1/2+z,-y,1/2-x
1/2+z,1/2-y,-x
-x,1/2+y,1/2-z
1/2-x,y,1/2-z
1/2-x,1/2+y,-z
-y,1/2+z,1/2-x
1/2-y,z,1/2-x
1/2-y,1/2+z,-x
-z,1/2+x,1/2-y
1/2-z,x,1/2-y
1/2-z,1/2+x,-y
-x,1/2+z,1/2-y
1/2-x,z,1/2-y
1/2-x,1/2+z,-y
-y,1/2+x,1/2-z
1/2-y,x,1/2-z
1/2-y,1/2+x,-z
-z,1/2+y,1/2-x
1/2-z,y,1/2-x
1/2-z,1/2+y,-x
-x,1/2-y,1/2+z
1/2-x,-y,1/2+z
1/2-x,1/2-y,z
-y,1/2-z,1/2+x
1/2-y,-z,1/2+x
1/2-y,1/2-z,x
-z,1/2-x,1/2+y
1/2-z,-x,1/2+y
1/2-z,1/2-x,y
-x,1/2-z,1/2+y
1/2-x,-z,1/2+y
1/2-x,1/2-z,y
-y,1/2-x,1/2+z
1/2-y,-x,1/2+z
1/2-y,1/2-x,z
-z,1/2-y,1/2+x
1/2-z,-y,1/2+x
1/2-z,1/2-y,x
1/4-x,3/4-y,3/4-z
3/4-x,1/4-y,3/4-z
3/4-x,3/4-y,1/4-z
1/4-y,3/4-z,3/4-x
3/4-y,1/4-z,3/4-x
3/4-y,3/4-z,1/4-x
1/4-z,3/4-x,3/4-y
3/4-z,1/4-x,3/4-y
3/4-z,3/4-x,1/4-y
1/4-x,3/4-z,3/4-y
3/4-x,1/4-z,3/4-y
3/4-x,3/4-z,1/4-y
1/4-y,3/4-x,3/4-z
3/4-y,1/4-x,3/4-z
3/4-y,3/4-x,1/4-z
1/4-z,3/4-y,3/4-x
3/4-z,1/4-y,3/4-x
3/4-z,3/4-y,1/4-x
1/4-x,3/4+y,3/4+z
3/4-x,1/4+y,3/4+z
3/4-x,3/4+y,1/4+z
1/4-y,3/4+z,3/4+x
3/4-y,1/4+z,3/4+x
3/4-y,3/4+z,1/4+x
1/4-z,3/4+x,3/4+y
3/4-z,1/4+x,3/4+y
3/4-z,3/4+x,1/4+y
1/4-x,3/4+z,3/4+y
3/4-x,1/4+z,3/4+y
3/4-x,3/4+z,1/4+y
1/4-y,3/4+x,3/4+z
3/4-y,1/4+x,3/4+z
3/4-y,3/4+x,1/4+z
1/4-z,3/4+y,3/4+x
3/4-z,1/4+y,3/4+x
3/4-z,3/4+y,1/4+x
1/4+x,3/4-y,3/4+z
3/4+x,1/4-y,3/4+z
3/4+x,3/4-y,1/4+z
1/4+y,3/4-z,3/4+x
3/4+y,1/4-z,3/4+x
3/4+y,3/4-z,1/4+x
1/4+z,3/4-x,3/4+y
3/4+z,1/4-x,3/4+y
3/4+z,3/4-x,1/4+y
1/4+x,3/4-z,3/4+y
3/4+x,1/4-z,3/4+y
3/4+x,3/4-z,1/4+y
1/4+y,3/4-x,3/4+z
3/4+y,1/4-x,3/4+z
3/4+y,3/4-x,1/4+z
1/4+z,3/4-y,3/4+x
3/4+z,1/4-y,3/4+x
3/4+z,3/4-y,1/4+x
1/4+x,3/4+y,3/4-z
3/4+x,1/4+y,3/4-z
3/4+x,3/4+y,1/4-z
1/4+y,3/4+z,3/4-x
3/4+y,1/4+z,3/4-x
3/4+y,3/4+z,1/4-x
1/4+z,3/4+x,3/4-y
3/4+z,1/4+x,3/4-y
3/4+z,3/4+x,1/4-y
1/4+x,3/4+z,3/4-y
3/4+x,1/4+z,3/4-y
3/4+x,3/4+z,1/4-y
1/4+y,3/4+x,3/4-z
3/4+y,1/4+x,3/4-z
3/4+y,3/4+x,1/4-z
1/4+z,3/4+y,3/4-x
3/4+z,1/4+y,3/4-x
3/4+z,3/4+y,1/4-x
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_symmetry_multiplicity
_atom_site_Wyckoff_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
_atom_site_attached_hydrogens
_atom_site_calc_flag
Co1 Co2+ 8 a 0. 0. 0. 1. 0 d
Co2 Co3+ 16 d 0.625 0.625 0.625 1. 0 d
S1 S2- 32 e -0.135 -0.135 -0.135 1. 0 d
loop_
_atom_type_symbol
_atom_type_oxidation_number
Co2+ 2.000
Co3+ 3.000
S2- -2.000
loop_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 AMCSD 0015751
|
1011006.cif | #------------------------------------------------------------------------------
#$Date: 2023-03-26 11:09:57 +0300 (Sun, 26 Mar 2023) $
#$Revision: 282068 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/01/10/1011006.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_1011006
loop_
_publ_author_name
'Tengner, S'
_publ_section_title
;
Ueber Diselenide und Ditelluride von Eisen, Kobalt und Nickel
;
_journal_coden_ASTM ZAACAB
_journal_name_full
;
Zeitschrift fuer Anorganische und Allgemeine Chemie
;
_journal_page_first 126
_journal_page_last 132
_journal_paper_doi 10.1002/zaac.19382390203
_journal_volume 239
_journal_year 1938
_chemical_compound_source 'synthetic at 523 K'
_chemical_formula_structural 'Fe Te2'
_chemical_formula_sum 'Fe Te2'
_chemical_name_mineral Frohbergite
_chemical_name_systematic 'Iron telluride (1/2)'
_space_group_IT_number 58
_symmetry_cell_setting orthorhombic
_symmetry_Int_Tables_number 58
_symmetry_space_group_name_Hall '-P 2n 2'
_symmetry_space_group_name_H-M 'P m n n'
_cell_angle_alpha 90
_cell_angle_beta 90
_cell_angle_gamma 90
_cell_formula_units_Z 2
_cell_length_a 3.849
_cell_length_b 5.34
_cell_length_c 6.26
_cell_volume 128.7
_database_code_amcsd 0015753
_exptl_crystal_density_diffrn 8.029
_cod_database_code 1011006
loop_
_space_group_symop_operation_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
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_symmetry_multiplicity
_atom_site_Wyckoff_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
_atom_site_attached_hydrogens
_atom_site_calc_flag
Fe1 Fe0 2 a 0. 0. 0. 1. 0 d
Te1 Te0 4 g 0. 0.22 0.36 1. 0 d
loop_
_atom_type_symbol
_atom_type_oxidation_number
Fe0 0.000
Te0 0.000
loop_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 AMCSD 0015753
|
1011007.cif | #------------------------------------------------------------------------------
#$Date: 2023-03-26 11:09:57 +0300 (Sun, 26 Mar 2023) $
#$Revision: 282068 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/01/10/1011007.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_1011007
loop_
_publ_author_name
'Tengner, S'
_publ_section_title
;
Ueber Diselenide und Ditelluride von Eisen, Kobalt und Nickel
;
_journal_coden_ASTM ZAACAB
_journal_name_full
;
Zeitschrift fuer Anorganische und Allgemeine Chemie
;
_journal_page_first 126
_journal_page_last 132
_journal_paper_doi 10.1002/zaac.19382390203
_journal_volume 239
_journal_year 1938
_chemical_formula_structural 'Fe Se2'
_chemical_formula_sum 'Fe Se2'
_chemical_name_mineral Ferroselite
_chemical_name_systematic 'Iron selenide (1/2)'
_space_group_IT_number 58
_symmetry_cell_setting orthorhombic
_symmetry_Int_Tables_number 58
_symmetry_space_group_name_Hall '-P 2n 2'
_symmetry_space_group_name_H-M 'P m n n'
_cell_angle_alpha 90
_cell_angle_beta 90
_cell_angle_gamma 90
_cell_formula_units_Z 2
_cell_length_a 3.575
_cell_length_b 4.791
_cell_length_c 5.715
_cell_volume 97.9
_database_code_amcsd 0015754
_exptl_crystal_density_diffrn 7.253
_cod_database_code 1011007
loop_
_space_group_symop_operation_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
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_symmetry_multiplicity
_atom_site_Wyckoff_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
_atom_site_attached_hydrogens
_atom_site_calc_flag
Fe1 Fe0 2 a 0. 0. 0. 1. 0 d
Se1 Se0 4 g 0. 0.21 0.37 1. 0 d
loop_
_atom_type_symbol
_atom_type_oxidation_number
Fe0 0.000
Se0 0.000
loop_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 AMCSD 0015754
|
1011008.cif | #------------------------------------------------------------------------------
#$Date: 2016-02-14 16:26:36 +0200 (Sun, 14 Feb 2016) $
#$Revision: 176435 $
#$URL: svn://www.crystallography.net/cod/cif/1/01/10/1011008.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_1011008
loop_
_publ_author_name
'Andress, K R'
'Carpenter, C'
_publ_section_title
;
Kristallhydrate. II.Die Struktur von Chromchlorid- und
Aluminiumchloridhexahydrat.
;
_journal_coden_ASTM ZEKGAX
_journal_name_full
;
Zeitschrift fuer Kristallographie, Kristallgeometrie, Kristallphysik,
Kristallchemie (-144,1977)
;
_journal_page_first 446
_journal_page_last 463
_journal_volume 87
_journal_year 1934
_chemical_formula_structural 'Al Cl3 (H2 O)6'
_chemical_formula_sum 'Al Cl3 H12 O6'
_chemical_name_mineral 'Chloraluminite ?'
_chemical_name_systematic 'Aluminium chloride hexahydrate'
_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 97.00(33)
_cell_angle_beta 97.00(33)
_cell_angle_gamma 97.00(33)
_cell_formula_units_Z 2
_cell_length_a 7.85(3)
_cell_length_b 7.85(3)
_cell_length_c 7.85(3)
_cell_volume 471.9
_exptl_crystal_density_meas 1.65
_cod_original_sg_symbol_H-M 'R -3 c R'
_cod_original_formula_sum 'H12 Al Cl3 O6'
_cod_database_code 1011008
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
Al1 Al3+ 2 b 0. 0. 0. 1. 0 d
Cl1 Cl1- 12 f 0.51 0.51 0.25 0.5 0 d
O1 O2- 12 f 0.51 0.41 0.96 1. 2 d
loop_
_atom_type_symbol
_atom_type_oxidation_number
Al3+ 3.000
Cl1- -1.000
O2- -2.000
H1+ 1.000
|
1011009.cif | #------------------------------------------------------------------------------
#$Date: 2016-02-14 16:26:36 +0200 (Sun, 14 Feb 2016) $
#$Revision: 176435 $
#$URL: svn://www.crystallography.net/cod/cif/1/01/10/1011009.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_1011009
loop_
_publ_author_name
'Taylor, W H'
'West, J'
_publ_section_title 'The Structure of Norbergite.'
_journal_coden_ASTM ZEKGAX
_journal_name_full
;
Zeitschrift fuer Kristallographie, Kristallgeometrie, Kristallphysik,
Kristallchemie (-144,1977)
;
_journal_page_first 461
_journal_page_last 474
_journal_volume 70
_journal_year 1929
_chemical_compound_source 'from Nicoll Quarry, Franklin, New Jersey'
_chemical_formula_analytical
;
(Mg2.92 Fe.02 Al.06) (Si.94 Al.06) O4 F1.33 (O H).67
;
_chemical_formula_structural 'Mg3 F (O H) (Si O4)'
_chemical_formula_sum 'F H Mg3 O5 Si'
_chemical_name_mineral Norbergite
_chemical_name_systematic 'Trimagnesium silicate hydroxide fluoride'
_space_group_IT_number 62
_symmetry_cell_setting orthorhombic
_symmetry_Int_Tables_number 62
_symmetry_space_group_name_Hall '-P 2c 2ab'
_symmetry_space_group_name_H-M 'P b n m'
_cell_angle_alpha 90
_cell_angle_beta 90
_cell_angle_gamma 90
_cell_formula_units_Z 4
_cell_length_a 4.7
_cell_length_b 10.2
_cell_length_c 8.72
_cell_volume 418.0
_exptl_crystal_density_meas 3.15
_cod_original_formula_sum 'H F Mg3 O5 Si'
_cod_database_code 1011009
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
O1 O2- 8 d 0.25 0.292 0.083 1. 0 d
O2 O2- 4 c 0.25 0.042 0.25 1. 0 d
O3 O2- 4 c -0.25 0.208 0.25 1. 0 d
F1 F1- 8 d -0.25 -0.042 0.083 0.5 0 d
O4 O2- 8 d -0.25 -0.042 0.083 0.5 1 d
Mg1 Mg2+ 8 d 0. -0.361 0.078 1. 0 d
Mg2 Mg2+ 4 c 0.014 -0.111 0.25 1. 0 d
Si1 Si4+ 4 c 0.389 -0.278 0.25 1. 0 d
H1 H1+ 4 c -1. -1. -1. 1. 0 dum
loop_
_atom_type_symbol
_atom_type_oxidation_number
O2- -2.000
F1- -1.000
Mg2+ 2.000
Si4+ 4.000
H1+ 1.000
|
1011010.cif | #------------------------------------------------------------------------------
#$Date: 2016-02-14 16:26:36 +0200 (Sun, 14 Feb 2016) $
#$Revision: 176435 $
#$URL: svn://www.crystallography.net/cod/cif/1/01/10/1011010.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_1011010
loop_
_publ_author_name
'Ito, T'
_publ_section_title
;
The Structure of Epididymite (H Na Be Si3 O8)
;
_journal_coden_ASTM ZEKGAX
_journal_name_full
;
Zeitschrift fuer Kristallographie, Kristallgeometrie, Kristallphysik,
Kristallchemie (-144,1977)
;
_journal_page_first 142
_journal_page_last 149
_journal_volume 88
_journal_year 1934
_chemical_compound_source 'from Greenland'
_chemical_formula_structural 'H Na Be Si3 O8'
_chemical_formula_sum 'Be H Na O8 Si3'
_chemical_name_mineral Epididymite
_chemical_name_systematic 'Sodium beryllium hydrogen silicate *'
_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 8
_cell_length_a 12.63
_cell_length_b 7.32
_cell_length_c 13.58
_cell_volume 1255.5
_exptl_crystal_density_meas 2.55
_cod_original_formula_sum 'H Be Na O8 Si3'
_cod_database_code 1011010
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
O1 O2- 8 d 0.04 0. 0.145 1. 0 d
O2 O2- 8 d 0.04 0.5 0.145 1. 0 d
O3 O2- 8 d 0. 0.25 0.01 1. 0 d
O4 O2- 8 d 0.167 0. -0.04 1. 0 d
O5 O2- 8 d 0.167 0.5 -0.04 1. 0 d
O6 O2- 8 d 0.182 0.25 0.13 1. 0 d
O7 O2- 8 d 0.318 0.25 -0.13 1. 0 d
Si1 Si4+ 8 d 0.065 0.2 0.06 1. 0 d
Si2 Si4+ 8 d 0.435 0.2 -0.06 1. 0 d
Si3 Si4+ 8 d 0.335 0.25 0. 1. 0 d
Na1 Na1+ 4 a 0. 0. 0. 1. 0 d
Na2 Na1+ 4 b 0. 0.5 0. 1. 0 d
Be1 Be2+ 8 d 0.035 0.25 0.052 1. 0 d
O8 O2- 4 c -0.155 0.15 0.25 1. 1 d
O9 O2- 4 c 0.041 0.25 0.25 1. 1 d
loop_
_atom_type_symbol
_atom_type_oxidation_number
O2- -2.000
Si4+ 4.000
Na1+ 1.000
Be2+ 2.000
H1+ 1.000
|
1011011.cif | #------------------------------------------------------------------------------
#$Date: 2023-03-26 11:09:57 +0300 (Sun, 26 Mar 2023) $
#$Revision: 282068 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/01/10/1011011.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_1011011
loop_
_publ_author_name
'Pauling, L'
'Weinbaum, S'
_publ_section_title
;
The Crystal Structure of Enargite, Cu3 As S4
;
_journal_coden_ASTM ZEKGAX
_journal_name_full
;
Zeitschrift fuer Kristallographie, Kristallgeometrie, Kristallphysik,
Kristallchemie (-144,1977)
;
_journal_page_first 48
_journal_page_last 53
_journal_volume 88
_journal_year 1934
_chemical_compound_source 'from the Phillipine Islands'
_chemical_formula_structural 'Cu3 As S4'
_chemical_formula_sum 'As Cu3 S4'
_chemical_name_mineral Enargite
_chemical_name_systematic 'Tricopper(I) tetrathioarsenate'
_space_group_IT_number 31
_symmetry_cell_setting orthorhombic
_symmetry_Int_Tables_number 31
_symmetry_space_group_name_Hall 'P 2bc -2bc'
_symmetry_space_group_name_H-M 'P n m 21'
_cell_angle_alpha 90
_cell_angle_beta 90
_cell_angle_gamma 90
_cell_formula_units_Z 2
_cell_length_a 6.46(2)
_cell_length_b 7.43(2)
_cell_length_c 6.18(2)
_cell_volume 296.6
_database_code_amcsd 0010518
_exptl_crystal_density_diffrn 4.409
_exptl_crystal_density_meas 4.43(8)
_cod_database_code 1011011
loop_
_space_group_symop_operation_xyz
x,y,z
x,-y,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
As1 As5+ 2 a 0.82 0. 0. 1. 0 d
Cu1 Cu1+ 2 a 0.165 0. 0.5 1. 0 d
Cu2 Cu1+ 4 b 0.333 0.245 0.99 1. 0 d
S1 S2- 2 a 0.83 0. 0.36 1. 0 d
S2 S2- 2 a 0.14 0. 0.875 1. 0 d
S3 S2- 4 b 0.33 0.255 0.367 1. 0 d
loop_
_atom_type_symbol
_atom_type_oxidation_number
As5+ 5.000
Cu1+ 1.000
S2- -2.000
loop_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 AMCSD 0010518
|
1011012.cif | #------------------------------------------------------------------------------
#$Date: 2018-06-13 05:01:30 +0300 (Wed, 13 Jun 2018) $
#$Revision: 208306 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/01/10/1011012.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_1011012
loop_
_publ_author_name
'Buerger, M J'
_publ_section_title
;
The Symmetry and Crystal Structure of Manganite, Mn (O H) O
;
_journal_coden_ASTM ZEKGAX
_journal_name_full
;
Zeitschrift fuer Kristallographie, Kristallgeometrie, Kristallphysik,
Kristallchemie (-144,1977)
;
_journal_page_first 163
_journal_page_last 174
_journal_volume 95
_journal_year 1936
_chemical_compound_source 'from Ilfeld, Harz Mts., Germany'
_chemical_formula_structural 'Mn (O H) O'
_chemical_formula_sum 'H Mn O2'
_chemical_name_mineral Manganite
_chemical_name_systematic 'Manganese(III) hydroxide oxide'
_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.(0)
_cell_angle_gamma 90
_cell_formula_units_Z 8
_cell_length_a 8.86
_cell_length_b 5.24
_cell_length_c 5.7
_cell_volume 264.6
_exptl_crystal_density_meas 4.33
_cod_depositor_comments
;
Updating space group information.
2018-06-13,
Antanas Vaitkus
;
_cod_database_code 1011012
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
Mn1 Mn3+ 8 e 0. 0. 0.258 1. 0 d
O1 O2- 8 e 0.119 0.122 0. 1. 0 d
O2 O2- 8 e 0.119 0.122 0.5 1. 0 d
H1 H1+ 8 ? -1. -1. -1. 1. 0 dum
loop_
_atom_type_symbol
_atom_type_oxidation_number
Mn3+ 3.000
O2- -2.000
H1+ 1.000
|
1011013.cif | #------------------------------------------------------------------------------
#$Date: 2015-01-27 21:58:39 +0200 (Tue, 27 Jan 2015) $
#$Revision: 130149 $
#$URL: svn://www.crystallography.net/cod/cif/1/01/10/1011013.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_1011013
loop_
_publ_author_name
'Buerger, M J'
_publ_section_title
;
Interatomic Distances in Marcasite and Notes on the Bonding in Crystals
of Loellingite, Arsenopyrite, and Marcasite Types.
;
_journal_coden_ASTM ZEKGAX
_journal_name_full
;
Zeitschrift fuer Kristallographie, Kristallgeometrie, Kristallphysik,
Kristallchemie (-144,1977)
;
_journal_page_first 504
_journal_page_last 513
_journal_volume 97
_journal_year 1937
_chemical_compound_source 'from Joplin district, Missouri'
_chemical_formula_structural 'Fe S2'
_chemical_formula_sum 'Fe S2'
_chemical_name_mineral Marcasite
_chemical_name_systematic 'Iron(II) duo-disulfide'
_space_group_IT_number 58
_symmetry_cell_setting orthorhombic
_symmetry_Int_Tables_number 58
_symmetry_space_group_name_Hall '-P 2 2n'
_symmetry_space_group_name_H-M 'P n n m'
_cell_angle_alpha 90
_cell_angle_beta 90
_cell_angle_gamma 90
_cell_formula_units_Z 2
_cell_length_a 4.436
_cell_length_b 5.414
_cell_length_c 3.381
_cell_volume 81.2
_exptl_crystal_density_meas 4.89
_cod_database_code 1011013
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
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_symmetry_multiplicity
_atom_site_Wyckoff_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
_atom_site_attached_hydrogens
_atom_site_calc_flag
Fe1 Fe2+ 2 a 0. 0. 0. 1. 0 d
S1 S1- 4 g 0.200(3) 0.378(3) 0. 1. 0 d
loop_
_atom_type_symbol
_atom_type_oxidation_number
Fe2+ 2.000
S1- -1.000
|
1011014.cif | #------------------------------------------------------------------------------
#$Date: 2016-02-14 16:26:36 +0200 (Sun, 14 Feb 2016) $
#$Revision: 176435 $
#$URL: svn://www.crystallography.net/cod/cif/1/01/10/1011014.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_1011014
loop_
_publ_author_name
'Harker, D'
_publ_section_title
;
The Crystal Structure of Cupric Chloride Dihydrate Cu Cl2 (H2 O)2
;
_journal_coden_ASTM ZEKGAX
_journal_name_full
;
Zeitschrift fuer Kristallographie, Kristallgeometrie, Kristallphysik,
Kristallchemie (-144,1977)
;
_journal_page_first 136
_journal_page_last 145
_journal_volume 93
_journal_year 1936
_chemical_compound_source synthetic
_chemical_formula_structural 'Cu Cl2 (H2 O)2'
_chemical_formula_sum 'Cl2 Cu H4 O2'
_chemical_name_mineral Eriochalcite
_chemical_name_systematic 'Copper chloride dihydrate'
_space_group_IT_number 53
_symmetry_cell_setting orthorhombic
_symmetry_Int_Tables_number 53
_symmetry_space_group_name_Hall '-P 2ab 2ab'
_symmetry_space_group_name_H-M 'P b m n'
_cell_angle_alpha 90
_cell_angle_beta 90
_cell_angle_gamma 90
_cell_formula_units_Z 2
_cell_length_a 7.38
_cell_length_b 8.04
_cell_length_c 3.72
_cell_volume 220.7
_exptl_crystal_density_meas 2.45
_cod_original_formula_sum 'H4 Cl2 Cu O2'
_cod_database_code 1011014
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
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_symmetry_multiplicity
_atom_site_Wyckoff_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
O1 O2- 4 e 0. 0.25(2) 0. 1. 2 d
Cl1 Cl1- 4 h 0.250(5) 0. 0.37(1) 1. 0 d
loop_
_atom_type_symbol
_atom_type_oxidation_number
Cu2+ 2.000
O2- -2.000
Cl1- -1.000
H1+ 1.000
|
1011015.cif | #------------------------------------------------------------------------------
#$Date: 2016-02-14 16:26:36 +0200 (Sun, 14 Feb 2016) $
#$Revision: 176435 $
#$URL: svn://www.crystallography.net/cod/cif/1/01/10/1011015.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_1011015
loop_
_publ_author_name
'McMurchy, G C'
_publ_section_title
;
The Crystal Structure of the Chlorite Minerals.
;
_journal_coden_ASTM ZEKGAX
_journal_name_full
;
Zeitschrift fuer Kristallographie, Kristallgeometrie, Kristallphysik,
Kristallchemie (-144,1977)
;
_journal_page_first 420
_journal_page_last 432
_journal_volume 88
_journal_year 1934
_chemical_compound_source 'from Philipsburg, Montana, USA'
_chemical_formula_structural 'Al2 Mg5 Si3 O10 (O H)8'
_chemical_formula_sum 'Al2 H8 Mg5 O18 Si3'
_chemical_name_mineral 'Clinochlore 2M'
_chemical_name_systematic
;
Dialuminium pentamagnesium trisilicate octahydroxide
;
_space_group_IT_number 15
_symmetry_cell_setting monoclinic
_symmetry_Int_Tables_number 15
_symmetry_space_group_name_Hall '-C 2yc'
_symmetry_space_group_name_H-M 'C 1 2/c 1'
_cell_angle_alpha 90
_cell_angle_beta 97.147
_cell_angle_gamma 90
_cell_formula_units_Z 4
_cell_length_a 5.305
_cell_length_b 9.189
_cell_length_c 28.5
_cell_volume 1378.5
_exptl_crystal_density_meas 2.68
_cod_original_formula_sum 'H8 Al2 Mg5 O18 Si3'
_cod_database_code 1011015
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
-x,y,1/2-z
-x,-y,-z
x,-y,1/2+z
1/2+x,1/2+y,z
1/2-x,1/2+y,1/2-z
1/2-x,1/2-y,-z
1/2+x,1/2-y,1/2+z
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_symmetry_multiplicity
_atom_site_Wyckoff_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
_atom_site_attached_hydrogens
_atom_site_calc_flag
Mg1 Mg2+ 4 a 0. 0. 0. 1. 0 d
Mg2 Mg2+ 8 f 0. 0.3333 0. 1. 0 d
Mg3 Mg2+ 4 e 0. 0.1667 0.25 0.6777 0 d
Al1 Al3+ 4 e 0. 0.1667 0.25 0.3333 0 d
Mg4 Mg2+ 4 e 0. -0.1667 0.25 0.6777 0 d
Al2 Al3+ 4 e 0. -0.1667 0.25 0.3333 0 d
Mg5 Mg2+ 4 e 0. 0.5 0.25 0.6667 0 d
Al3 Al3+ 4 e 0. 0.5 0.25 0.3333 0 d
Si1 Si4+ 8 f -0.269 0. 0.094 0.75 0 d
Al4 Al3+ 8 f -0.269 0. 0.094 0.25 0 d
Si2 Si4+ 8 f -0.269 -0.3333 0.094 0.75 0 d
Al5 Al3+ 8 f -0.269 -0.3333 0.094 0.25 0 d
O1 O2- 8 f -0.308 0.3333 0.039 1. 1 d
O2 O2- 8 f -0.308 -0.3333 0.039 1. 0 d
O3 O2- 8 f -0.308 0. 0.039 1. 0 d
O4 O2- 8 f -0.006 0.083 0.114 1. 0 d
O5 O2- 8 f -0.006 -0.417 0.114 1. 0 d
O6 O2- 8 f -0.256 -0.1667 0.114 1. 0 d
O7 O2- 8 f 0.142 0. 0.211 1. 1 d
O8 O2- 8 f 0.142 0.3333 0.211 1. 1 d
O9 O2- 8 f 0.142 -0.3333 0.211 1. 1 d
H1 H1+ 8 f -1. -1. -1. 4. 0 dum
loop_
_atom_type_symbol
_atom_type_oxidation_number
Mg2+ 2.000
Al3+ 3.000
Si4+ 4.000
O2- -2.000
H1+ 1.000
|
1011016.cif | #------------------------------------------------------------------------------
#$Date: 2018-01-15 12:00:33 +0200 (Mon, 15 Jan 2018) $
#$Revision: 205222 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/01/10/1011016.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_1011016
loop_
_publ_author_name
'Zachariasen, W. H.'
_publ_section_title
;
The Crystal Lattice of Sodium Bicarbonate, Na H C O3
;
_journal_coden_ASTM JCPSA6
_journal_name_full 'Journal of Chemical Physics'
_journal_page_first 634
_journal_page_last 639
_journal_paper_doi 10.1063/1.1749342
_journal_volume 1
_journal_year 1933
_chemical_compound_source 'synthetic by evaporation'
_chemical_formula_structural 'Na (H C O3)'
_chemical_formula_sum 'C H Na O3'
_chemical_name_mineral Nahcolite
_chemical_name_systematic 'Sodium hydrogen carbonate'
_space_group_crystal_system monoclinic
_space_group_IT_number 14
_space_group_name_Hall '-P 2yn'
_space_group_name_H-M_alt 'P 1 21/n 1'
_cell_angle_alpha 90
_cell_angle_beta 93.32
_cell_angle_gamma 90
_cell_formula_units_Z 4
_cell_length_a 7.51(4)
_cell_length_b 9.70(4)
_cell_length_c 3.53(3)
_cell_volume 256.7
_exptl_crystal_density_meas 2.21(1)
_cod_original_formula_sum 'H Na O3'
_cod_database_code 1011016
loop_
_space_group_symop_id
_space_group_symop_operation_xyz
1 x,y,z
2 1/2+x,1/2-y,1/2+z
3 -x,-y,-z
4 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 e 0.278 0. 0.708 1. 0 d
C1 C4+ 4 e 0.069 0.236 0.314 1. 0 d
O1 O2- 4 e 0.069 0.367 0.314 1. 0 d
O2 O2- 4 e 0.2 0.169 0.183 1. 0 d
O3 O2- 4 e 0.939 0.169 0.444 1. 0 d
H1 H1+ 4 e 0.319 0.25 0.064 1. 0 d
loop_
_atom_type_symbol
_atom_type_oxidation_number
Na1+ 1.000
C4+ 4.000
O2- -2.000
H1+ 1.000
|
1011017.cif | #------------------------------------------------------------------------------
#$Date: 2017-09-11 16:25:09 +0300 (Mon, 11 Sep 2017) $
#$Revision: 200452 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/01/10/1011017.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_1011017
loop_
_publ_author_name
'Goldsztaub, S'
_publ_section_title 'Structure cristalline de la laurionite'
_journal_coden_ASTM COREAF
_journal_name_full
;
Comptes Rendus Hebdomadaires des Seances de l'Academie des Sciences
(1884 - 1965)
;
_journal_page_first 702
_journal_page_last 703
_journal_volume 204
_journal_year 1937
_chemical_formula_structural 'Pb (O H) Cl'
_chemical_formula_sum 'Cl H O Pb'
_chemical_name_mineral Laurionite
_chemical_name_systematic 'Lead hydroxide 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 7.1
_cell_length_b 9.7
_cell_length_c 4.05
_cell_volume 278.9
_exptl_crystal_density_meas 6.24
_cod_original_formula_sum 'H Cl O Pb'
_cod_database_code 1011017
_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
Pb1 Pb2+ 4 c 0.21 0.1 0.25 1. 0 d
Cl1 Cl1- 4 c 0.63 0.08 0.25 1. 0 d
O1 O2- 4 c 0. -0.155 0.25 1. 1 d
loop_
_atom_type_symbol
_atom_type_oxidation_number
Pb2+ 2.000
Cl1- -1.000
O2- -2.000
|
1011018.cif | #------------------------------------------------------------------------------
#$Date: 2016-02-14 16:26:36 +0200 (Sun, 14 Feb 2016) $
#$Revision: 176435 $
#$URL: svn://www.crystallography.net/cod/cif/1/01/10/1011018.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_1011018
loop_
_publ_author_name
'Takan\'e, Katsutashi'
_publ_section_title
;
Crystal Structure of Bronzite from Chichi-jiama in the Bonin Islands
;
_journal_coden_ASTM PIATA8
_journal_issue 7
_journal_name_full 'Proceedings of the Imperial Academy (Tokyo)'
_journal_page_first 308
_journal_page_last 311
_journal_paper_doi 10.2183/pjab1912.8.308
_journal_volume 8
_journal_year 1932
_chemical_compound_source 'from Chichi-jima, Bonin Islands'
_chemical_formula_structural 'Fe.155 Mg.845 Si O3'
_chemical_formula_sum 'Fe0.155 Mg0.845 O3 Si'
_chemical_name_mineral 'Enstatite ferroan'
_chemical_name_systematic 'Magnesium iron silicate *'
_space_group_IT_number 61
_symmetry_cell_setting orthorhombic
_symmetry_Int_Tables_number 61
_symmetry_space_group_name_Hall '-P 2ac 2ab'
_symmetry_space_group_name_H-M 'P b c a'
_cell_angle_alpha 90
_cell_angle_beta 90
_cell_angle_gamma 90
_cell_formula_units_Z 16
_cell_length_a 18.15999
_cell_length_b 8.84
_cell_length_c 5.19
_cell_volume 833.2
_exptl_crystal_density_meas 3.34
_cod_original_formula_sum 'Fe.155 Mg.845 O3 Si'
_cod_database_code 1011018
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
1/2+x,1/2-y,-z
-x,1/2+y,1/2-z
1/2-x,-y,1/2+z
-x,-y,-z
1/2-x,1/2+y,z
x,1/2-y,1/2+z
1/2+x,y,1/2-z
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_symmetry_multiplicity
_atom_site_Wyckoff_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+ 8 c 0.125 0.333 0.375 0.845 0 d
Fe1 Fe2+ 8 c 0.125 0.333 0.375 0.155 0 d
Mg2 Mg2+ 8 c 0.125 -0.042 0.375 0.845 0 d
Fe2 Fe2+ 8 c 0.125 -0.042 0.375 0.155 0 d
Si1 Si4+ 8 c 0.022 -0.347 0.292 1. 0 d
Si2 Si4+ 8 c 0.228 -0.153 0.042 1. 0 d
O1 O2- 8 c 0.061 0.125 0.208 1. 0 d
O2 O2- 8 c 0.061 0.514 0.208 1. 0 d
O3 O2- 8 c 0.042 -0.25 0.042 1. 0 d
O4 O2- 8 c 0.189 0.378 0.042 1. 0 d
O5 O2- 8 c 0.189 0. 0.042 1. 0 d
O6 O2- 8 c 0.208 -0.25 0.292 1. 0 d
loop_
_atom_type_symbol
_atom_type_oxidation_number
Mg2+ 2.000
Fe2+ 2.000
Si4+ 4.000
O2- -2.000
|
1011019.cif | #------------------------------------------------------------------------------
#$Date: 2015-01-27 21:58:39 +0200 (Tue, 27 Jan 2015) $
#$Revision: 130149 $
#$URL: svn://www.crystallography.net/cod/cif/1/01/10/1011019.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_1011019
loop_
_publ_author_name
'Gossner, B'
_publ_section_title
;
Ueber die Kristallstruktur von Glaserit und Kaliumsulfat.
;
_journal_coden_ASTM NJMBLA
_journal_name_full
;
Neues Jahrbuch fuer Mineralogie, Geologie und Palaeontologie. Beilage (-
1925)
;
_journal_page_first 89
_journal_page_last 116
_journal_volume 57
_journal_year 1928
_chemical_formula_structural 'Na K3 (S O4)2'
_chemical_formula_sum 'K3 Na O8 S2'
_chemical_name_mineral Aphthitalite
_chemical_name_systematic 'Sodium tripotassium sulfate'
_space_group_IT_number 164
_symmetry_cell_setting trigonal
_symmetry_Int_Tables_number 164
_symmetry_space_group_name_Hall '-P 3 2"'
_symmetry_space_group_name_H-M 'P -3 m 1'
_cell_angle_alpha 90
_cell_angle_beta 90
_cell_angle_gamma 120
_cell_formula_units_Z 1
_cell_length_a 5.65(2)
_cell_length_b 5.65(2)
_cell_length_c 7.29(9)
_cell_volume 201.5
_exptl_crystal_density_meas 2.7
_cod_database_code 1011019
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
-y,x-y,z
y-x,-x,z
-y,-x,z
x,x-y,z
y-x,y,z
-x,-y,-z
y,y-x,-z
x-y,x,-z
y,x,-z
-x,y-x,-z
x-y,-y,-z
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_symmetry_multiplicity
_atom_site_Wyckoff_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
_atom_site_attached_hydrogens
_atom_site_calc_flag
Na1 Na1+ 1 a 0. 0. 0. 1. 0 d
K1 K1+ 1 b 0. 0. 0.5 1. 0 d
K2 K1+ 2 d 0.6667 0.3333 0.875 1. 0 d
S1 S6+ 2 d 0.6667 0.3333 0.27 1. 0 d
O1 O2- 2 d 0.6667 0.3333 0.46 1. 0 d
O2 O2- 6 i 0.2 -0.2 0.2 1. 0 d
loop_
_atom_type_symbol
_atom_type_oxidation_number
Na1+ 1.000
K1+ 1.000
S6+ 6.000
O2- -2.000
|
1011020.cif | #------------------------------------------------------------------------------
#$Date: 2015-01-27 21:58:39 +0200 (Tue, 27 Jan 2015) $
#$Revision: 130149 $
#$URL: svn://www.crystallography.net/cod/cif/1/01/10/1011020.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_1011020
loop_
_publ_author_name
'Garrido, J'
_publ_section_title 'Structure cristalline de la manganite.'
_journal_coden_ASTM COREAF
_journal_name_full
;
Comptes Rendus Hebdomadaires des Seances de l'Academie des Sciences
(1884 - 1965)
;
_journal_page_first 69
_journal_page_last 71
_journal_volume 200
_journal_year 1935
_chemical_compound_source 'from Ilfeld, Harz Mts., Germany'
_chemical_formula_structural 'Mn O (O H)'
_chemical_formula_sum 'H Mn O2'
_chemical_name_mineral Manganite
_chemical_name_systematic 'Manganese(III) oxide hydroxide'
_space_group_IT_number 58
_symmetry_cell_setting orthorhombic
_symmetry_Int_Tables_number 58
_symmetry_space_group_name_Hall '-P 2 2n'
_symmetry_space_group_name_H-M 'P n n m'
_cell_angle_alpha 90
_cell_angle_beta 90
_cell_angle_gamma 90
_cell_formula_units_Z 2
_cell_length_a 4.42
_cell_length_b 5.23
_cell_length_c 2.87
_cell_volume 66.3
_exptl_crystal_density_meas 4.3
_cod_database_code 1011020
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
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_symmetry_multiplicity
_atom_site_Wyckoff_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 g 0.25 0.176 0. 1. 0 d
Mn1 Mn3+ 2 a 0. 0. 0. 1. 0 d
H1 H1+ 2 ? -1. -1. -1. 1. 0 dum
loop_
_atom_type_symbol
_atom_type_oxidation_number
O2- -2.000
Mn3+ 3.000
H1+ 1.000
|
1011021.cif | #------------------------------------------------------------------------------
#$Date: 2018-07-07 04:59:37 +0300 (Sat, 07 Jul 2018) $
#$Revision: 208902 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/01/10/1011021.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_1011021
loop_
_publ_author_name
'Shiba, H'
'Watanabe, T'
_publ_section_title
;
Les structures des cristaux de Northupite, de Northupite bromee et de
Tychite.
;
_journal_coden_ASTM COREAF
_journal_name_full
;
Comptes Rendus Hebdomadaires des Seances de l'Academie des Sciences
(1884 - 1965)
;
_journal_page_first 1421
_journal_page_last 1423
_journal_volume 193
_journal_year 1931
_chemical_compound_source synthetic
_chemical_formula_structural 'Mg2 Na6 (C O3)4 Cl2'
_chemical_formula_sum 'C4 Cl2 Mg2 Na6 O12'
_chemical_name_mineral Northupite
_chemical_name_systematic
;
Dimagnesium hexasodium tetrakis(carbonate) chloride
;
_space_group_IT_number 227
_symmetry_cell_setting cubic
_symmetry_space_group_name_Hall 'F 4d 2 3 -1d'
_symmetry_space_group_name_H-M 'F d -3 m :1'
_cell_angle_alpha 90
_cell_angle_beta 90
_cell_angle_gamma 90
_cell_formula_units_Z 8
_cell_length_a 14.05
_cell_length_b 14.05
_cell_length_c 14.05
_cell_volume 2773.5
_exptl_crystal_density_meas 2.37
_cod_depositor_comments
;
Correcting the summary chemical formula by changing it from 'Cl2 Mg2 Na6 O12'
to 'C4 Cl2 Mg2 Na6 O12'.
Antanas Vaitkus,
2018-07-07
;
_cod_original_sg_symbol_H-M 'F d -3 m S'
_cod_database_code 1011021
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
y,z,x
z,x,y
x,z,y
y,x,z
z,y,x
x,-y,-z
y,-z,-x
z,-x,-y
x,-z,-y
y,-x,-z
z,-y,-x
-x,y,-z
-y,z,-x
-z,x,-y
-x,z,-y
-y,x,-z
-z,y,-x
-x,-y,z
-y,-z,x
-z,-x,y
-x,-z,y
-y,-x,z
-z,-y,x
1/4-x,1/4-y,1/4-z
1/4-y,1/4-z,1/4-x
1/4-z,1/4-x,1/4-y
1/4-x,1/4-z,1/4-y
1/4-y,1/4-x,1/4-z
1/4-z,1/4-y,1/4-x
1/4-x,1/4+y,1/4+z
1/4-y,1/4+z,1/4+x
1/4-z,1/4+x,1/4+y
1/4-x,1/4+z,1/4+y
1/4-y,1/4+x,1/4+z
1/4-z,1/4+y,1/4+x
1/4+x,1/4-y,1/4+z
1/4+y,1/4-z,1/4+x
1/4+z,1/4-x,1/4+y
1/4+x,1/4-z,1/4+y
1/4+y,1/4-x,1/4+z
1/4+z,1/4-y,1/4+x
1/4+x,1/4+y,1/4-z
1/4+y,1/4+z,1/4-x
1/4+z,1/4+x,1/4-y
1/4+x,1/4+z,1/4-y
1/4+y,1/4+x,1/4-z
1/4+z,1/4+y,1/4-x
x,1/2+y,1/2+z
1/2+x,y,1/2+z
1/2+x,1/2+y,z
y,1/2+z,1/2+x
1/2+y,z,1/2+x
1/2+y,1/2+z,x
z,1/2+x,1/2+y
1/2+z,x,1/2+y
1/2+z,1/2+x,y
x,1/2+z,1/2+y
1/2+x,z,1/2+y
1/2+x,1/2+z,y
y,1/2+x,1/2+z
1/2+y,x,1/2+z
1/2+y,1/2+x,z
z,1/2+y,1/2+x
1/2+z,y,1/2+x
1/2+z,1/2+y,x
x,1/2-y,1/2-z
1/2+x,-y,1/2-z
1/2+x,1/2-y,-z
y,1/2-z,1/2-x
1/2+y,-z,1/2-x
1/2+y,1/2-z,-x
z,1/2-x,1/2-y
1/2+z,-x,1/2-y
1/2+z,1/2-x,-y
x,1/2-z,1/2-y
1/2+x,-z,1/2-y
1/2+x,1/2-z,-y
y,1/2-x,1/2-z
1/2+y,-x,1/2-z
1/2+y,1/2-x,-z
z,1/2-y,1/2-x
1/2+z,-y,1/2-x
1/2+z,1/2-y,-x
-x,1/2+y,1/2-z
1/2-x,y,1/2-z
1/2-x,1/2+y,-z
-y,1/2+z,1/2-x
1/2-y,z,1/2-x
1/2-y,1/2+z,-x
-z,1/2+x,1/2-y
1/2-z,x,1/2-y
1/2-z,1/2+x,-y
-x,1/2+z,1/2-y
1/2-x,z,1/2-y
1/2-x,1/2+z,-y
-y,1/2+x,1/2-z
1/2-y,x,1/2-z
1/2-y,1/2+x,-z
-z,1/2+y,1/2-x
1/2-z,y,1/2-x
1/2-z,1/2+y,-x
-x,1/2-y,1/2+z
1/2-x,-y,1/2+z
1/2-x,1/2-y,z
-y,1/2-z,1/2+x
1/2-y,-z,1/2+x
1/2-y,1/2-z,x
-z,1/2-x,1/2+y
1/2-z,-x,1/2+y
1/2-z,1/2-x,y
-x,1/2-z,1/2+y
1/2-x,-z,1/2+y
1/2-x,1/2-z,y
-y,1/2-x,1/2+z
1/2-y,-x,1/2+z
1/2-y,1/2-x,z
-z,1/2-y,1/2+x
1/2-z,-y,1/2+x
1/2-z,1/2-y,x
1/4-x,3/4-y,3/4-z
3/4-x,1/4-y,3/4-z
3/4-x,3/4-y,1/4-z
1/4-y,3/4-z,3/4-x
3/4-y,1/4-z,3/4-x
3/4-y,3/4-z,1/4-x
1/4-z,3/4-x,3/4-y
3/4-z,1/4-x,3/4-y
3/4-z,3/4-x,1/4-y
1/4-x,3/4-z,3/4-y
3/4-x,1/4-z,3/4-y
3/4-x,3/4-z,1/4-y
1/4-y,3/4-x,3/4-z
3/4-y,1/4-x,3/4-z
3/4-y,3/4-x,1/4-z
1/4-z,3/4-y,3/4-x
3/4-z,1/4-y,3/4-x
3/4-z,3/4-y,1/4-x
1/4-x,3/4+y,3/4+z
3/4-x,1/4+y,3/4+z
3/4-x,3/4+y,1/4+z
1/4-y,3/4+z,3/4+x
3/4-y,1/4+z,3/4+x
3/4-y,3/4+z,1/4+x
1/4-z,3/4+x,3/4+y
3/4-z,1/4+x,3/4+y
3/4-z,3/4+x,1/4+y
1/4-x,3/4+z,3/4+y
3/4-x,1/4+z,3/4+y
3/4-x,3/4+z,1/4+y
1/4-y,3/4+x,3/4+z
3/4-y,1/4+x,3/4+z
3/4-y,3/4+x,1/4+z
1/4-z,3/4+y,3/4+x
3/4-z,1/4+y,3/4+x
3/4-z,3/4+y,1/4+x
1/4+x,3/4-y,3/4+z
3/4+x,1/4-y,3/4+z
3/4+x,3/4-y,1/4+z
1/4+y,3/4-z,3/4+x
3/4+y,1/4-z,3/4+x
3/4+y,3/4-z,1/4+x
1/4+z,3/4-x,3/4+y
3/4+z,1/4-x,3/4+y
3/4+z,3/4-x,1/4+y
1/4+x,3/4-z,3/4+y
3/4+x,1/4-z,3/4+y
3/4+x,3/4-z,1/4+y
1/4+y,3/4-x,3/4+z
3/4+y,1/4-x,3/4+z
3/4+y,3/4-x,1/4+z
1/4+z,3/4-y,3/4+x
3/4+z,1/4-y,3/4+x
3/4+z,3/4-y,1/4+x
1/4+x,3/4+y,3/4-z
3/4+x,1/4+y,3/4-z
3/4+x,3/4+y,1/4-z
1/4+y,3/4+z,3/4-x
3/4+y,1/4+z,3/4-x
3/4+y,3/4+z,1/4-x
1/4+z,3/4+x,3/4-y
3/4+z,1/4+x,3/4-y
3/4+z,3/4+x,1/4-y
1/4+x,3/4+z,3/4-y
3/4+x,1/4+z,3/4-y
3/4+x,3/4+z,1/4-y
1/4+y,3/4+x,3/4-z
3/4+y,1/4+x,3/4-z
3/4+y,3/4+x,1/4-z
1/4+z,3/4+y,3/4-x
3/4+z,1/4+y,3/4-x
3/4+z,3/4+y,1/4-x
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_symmetry_multiplicity
_atom_site_Wyckoff_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
_atom_site_attached_hydrogens
_atom_site_calc_flag
Cl1 Cl1- 16 c 0.125 0.125 0.125 1. 0 d
Mg1 Mg2+ 16 d 0.625 0.625 0.625 1. 0 d
C1 C4+ 32 e 0.41 0.41 0.41 1. 0 d
Na1 Na1+ 48 f 0.225 0. 0. 1. 0 d
O1 O2- 96 g 0.375 0.375 0.475 1. 0 d
loop_
_atom_type_symbol
_atom_type_oxidation_number
Cl1- -1.000
Mg2+ 2.000
C4+ 4.000
Na1+ 1.000
O2- -2.000
|
1011022.cif | #------------------------------------------------------------------------------
#$Date: 2018-07-07 04:59:37 +0300 (Sat, 07 Jul 2018) $
#$Revision: 208902 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/01/10/1011022.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_1011022
loop_
_publ_author_name
'Shiba, H'
'Watanabe, T'
_publ_section_title
;
Les structures des cristaux de Northupite, de Northupite bromee et de
Tychite.
;
_journal_coden_ASTM COREAF
_journal_name_full
;
Comptes Rendus Hebdomadaires des Seances de l'Academie des Sciences
(1884 - 1965)
;
_journal_page_first 1421
_journal_page_last 1423
_journal_volume 193
_journal_year 1931
_chemical_compound_source artificial
_chemical_formula_structural 'Mg2 Na6 (C O3)4 Br2'
_chemical_formula_sum 'C4 Br2 Mg2 Na6 O12'
_chemical_name_mineral 'Northupite (Br)'
_chemical_name_systematic
;
Dimagnesium hexasodium tetrakis(carbonate) bromide
;
_space_group_IT_number 227
_symmetry_cell_setting cubic
_symmetry_space_group_name_Hall 'F 4d 2 3 -1d'
_symmetry_space_group_name_H-M 'F d -3 m :1'
_cell_angle_alpha 90
_cell_angle_beta 90
_cell_angle_gamma 90
_cell_formula_units_Z 8
_cell_length_a 14.17
_cell_length_b 14.17
_cell_length_c 14.17
_cell_volume 2845.2
_exptl_crystal_density_meas 2.67
_cod_depositor_comments
;
Correcting the summary chemical formula by changing it from 'Br2 Mg2 Na6 O12'
to 'C4 Br2 Mg2 Na6 O12'.
Antanas Vaitkus,
2018-07-07
;
_cod_original_sg_symbol_H-M 'F d -3 m S'
_cod_database_code 1011022
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
y,z,x
z,x,y
x,z,y
y,x,z
z,y,x
x,-y,-z
y,-z,-x
z,-x,-y
x,-z,-y
y,-x,-z
z,-y,-x
-x,y,-z
-y,z,-x
-z,x,-y
-x,z,-y
-y,x,-z
-z,y,-x
-x,-y,z
-y,-z,x
-z,-x,y
-x,-z,y
-y,-x,z
-z,-y,x
1/4-x,1/4-y,1/4-z
1/4-y,1/4-z,1/4-x
1/4-z,1/4-x,1/4-y
1/4-x,1/4-z,1/4-y
1/4-y,1/4-x,1/4-z
1/4-z,1/4-y,1/4-x
1/4-x,1/4+y,1/4+z
1/4-y,1/4+z,1/4+x
1/4-z,1/4+x,1/4+y
1/4-x,1/4+z,1/4+y
1/4-y,1/4+x,1/4+z
1/4-z,1/4+y,1/4+x
1/4+x,1/4-y,1/4+z
1/4+y,1/4-z,1/4+x
1/4+z,1/4-x,1/4+y
1/4+x,1/4-z,1/4+y
1/4+y,1/4-x,1/4+z
1/4+z,1/4-y,1/4+x
1/4+x,1/4+y,1/4-z
1/4+y,1/4+z,1/4-x
1/4+z,1/4+x,1/4-y
1/4+x,1/4+z,1/4-y
1/4+y,1/4+x,1/4-z
1/4+z,1/4+y,1/4-x
x,1/2+y,1/2+z
1/2+x,y,1/2+z
1/2+x,1/2+y,z
y,1/2+z,1/2+x
1/2+y,z,1/2+x
1/2+y,1/2+z,x
z,1/2+x,1/2+y
1/2+z,x,1/2+y
1/2+z,1/2+x,y
x,1/2+z,1/2+y
1/2+x,z,1/2+y
1/2+x,1/2+z,y
y,1/2+x,1/2+z
1/2+y,x,1/2+z
1/2+y,1/2+x,z
z,1/2+y,1/2+x
1/2+z,y,1/2+x
1/2+z,1/2+y,x
x,1/2-y,1/2-z
1/2+x,-y,1/2-z
1/2+x,1/2-y,-z
y,1/2-z,1/2-x
1/2+y,-z,1/2-x
1/2+y,1/2-z,-x
z,1/2-x,1/2-y
1/2+z,-x,1/2-y
1/2+z,1/2-x,-y
x,1/2-z,1/2-y
1/2+x,-z,1/2-y
1/2+x,1/2-z,-y
y,1/2-x,1/2-z
1/2+y,-x,1/2-z
1/2+y,1/2-x,-z
z,1/2-y,1/2-x
1/2+z,-y,1/2-x
1/2+z,1/2-y,-x
-x,1/2+y,1/2-z
1/2-x,y,1/2-z
1/2-x,1/2+y,-z
-y,1/2+z,1/2-x
1/2-y,z,1/2-x
1/2-y,1/2+z,-x
-z,1/2+x,1/2-y
1/2-z,x,1/2-y
1/2-z,1/2+x,-y
-x,1/2+z,1/2-y
1/2-x,z,1/2-y
1/2-x,1/2+z,-y
-y,1/2+x,1/2-z
1/2-y,x,1/2-z
1/2-y,1/2+x,-z
-z,1/2+y,1/2-x
1/2-z,y,1/2-x
1/2-z,1/2+y,-x
-x,1/2-y,1/2+z
1/2-x,-y,1/2+z
1/2-x,1/2-y,z
-y,1/2-z,1/2+x
1/2-y,-z,1/2+x
1/2-y,1/2-z,x
-z,1/2-x,1/2+y
1/2-z,-x,1/2+y
1/2-z,1/2-x,y
-x,1/2-z,1/2+y
1/2-x,-z,1/2+y
1/2-x,1/2-z,y
-y,1/2-x,1/2+z
1/2-y,-x,1/2+z
1/2-y,1/2-x,z
-z,1/2-y,1/2+x
1/2-z,-y,1/2+x
1/2-z,1/2-y,x
1/4-x,3/4-y,3/4-z
3/4-x,1/4-y,3/4-z
3/4-x,3/4-y,1/4-z
1/4-y,3/4-z,3/4-x
3/4-y,1/4-z,3/4-x
3/4-y,3/4-z,1/4-x
1/4-z,3/4-x,3/4-y
3/4-z,1/4-x,3/4-y
3/4-z,3/4-x,1/4-y
1/4-x,3/4-z,3/4-y
3/4-x,1/4-z,3/4-y
3/4-x,3/4-z,1/4-y
1/4-y,3/4-x,3/4-z
3/4-y,1/4-x,3/4-z
3/4-y,3/4-x,1/4-z
1/4-z,3/4-y,3/4-x
3/4-z,1/4-y,3/4-x
3/4-z,3/4-y,1/4-x
1/4-x,3/4+y,3/4+z
3/4-x,1/4+y,3/4+z
3/4-x,3/4+y,1/4+z
1/4-y,3/4+z,3/4+x
3/4-y,1/4+z,3/4+x
3/4-y,3/4+z,1/4+x
1/4-z,3/4+x,3/4+y
3/4-z,1/4+x,3/4+y
3/4-z,3/4+x,1/4+y
1/4-x,3/4+z,3/4+y
3/4-x,1/4+z,3/4+y
3/4-x,3/4+z,1/4+y
1/4-y,3/4+x,3/4+z
3/4-y,1/4+x,3/4+z
3/4-y,3/4+x,1/4+z
1/4-z,3/4+y,3/4+x
3/4-z,1/4+y,3/4+x
3/4-z,3/4+y,1/4+x
1/4+x,3/4-y,3/4+z
3/4+x,1/4-y,3/4+z
3/4+x,3/4-y,1/4+z
1/4+y,3/4-z,3/4+x
3/4+y,1/4-z,3/4+x
3/4+y,3/4-z,1/4+x
1/4+z,3/4-x,3/4+y
3/4+z,1/4-x,3/4+y
3/4+z,3/4-x,1/4+y
1/4+x,3/4-z,3/4+y
3/4+x,1/4-z,3/4+y
3/4+x,3/4-z,1/4+y
1/4+y,3/4-x,3/4+z
3/4+y,1/4-x,3/4+z
3/4+y,3/4-x,1/4+z
1/4+z,3/4-y,3/4+x
3/4+z,1/4-y,3/4+x
3/4+z,3/4-y,1/4+x
1/4+x,3/4+y,3/4-z
3/4+x,1/4+y,3/4-z
3/4+x,3/4+y,1/4-z
1/4+y,3/4+z,3/4-x
3/4+y,1/4+z,3/4-x
3/4+y,3/4+z,1/4-x
1/4+z,3/4+x,3/4-y
3/4+z,1/4+x,3/4-y
3/4+z,3/4+x,1/4-y
1/4+x,3/4+z,3/4-y
3/4+x,1/4+z,3/4-y
3/4+x,3/4+z,1/4-y
1/4+y,3/4+x,3/4-z
3/4+y,1/4+x,3/4-z
3/4+y,3/4+x,1/4-z
1/4+z,3/4+y,3/4-x
3/4+z,1/4+y,3/4-x
3/4+z,3/4+y,1/4-x
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_symmetry_multiplicity
_atom_site_Wyckoff_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
_atom_site_attached_hydrogens
_atom_site_calc_flag
Br1 Br1- 16 c 0.125 0.125 0.125 1. 0 d
Mg1 Mg2+ 16 d 0.625 0.625 0.625 1. 0 d
C1 C4+ 32 e 0.41 0.41 0.41 1. 0 d
Na1 Na1+ 48 f 0.24 0. 0. 1. 0 d
O1 O2- 96 g 0.375 0.375 0.475 1. 0 d
loop_
_atom_type_symbol
_atom_type_oxidation_number
Br1- -1.000
Mg2+ 2.000
C4+ 4.000
Na1+ 1.000
O2- -2.000
|
1011023.cif | #------------------------------------------------------------------------------
#$Date: 2017-10-16 01:16:12 +0300 (Mon, 16 Oct 2017) $
#$Revision: 202026 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/01/10/1011023.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_1011023
loop_
_publ_author_name
'Bernal, J D'
'Fowler, R H'
_publ_section_title
;
A Theory of Water and Ionic Solution, with Particular Reference to
Hydrogen and Hydroxyl Ions
;
_journal_coden_ASTM JCPSA6
_journal_name_full 'Journal of Chemical Physics'
_journal_page_first 515
_journal_page_last 548
_journal_paper_doi 10.1063/1.1749327
_journal_volume 1
_journal_year 1933
_chemical_formula_structural 'H2 O'
_chemical_formula_sum 'H2 O'
_chemical_name_mineral 'Ice Ih'
_chemical_name_systematic 'Dihydrogen oxide'
_space_group_IT_number 185
_symmetry_cell_setting hexagonal
_symmetry_Int_Tables_number 185
_symmetry_space_group_name_Hall 'P 6c -2'
_symmetry_space_group_name_H-M 'P 63 c m'
_cell_angle_alpha 90
_cell_angle_beta 90
_cell_angle_gamma 120
_cell_formula_units_Z 12
_cell_length_a 7.82
_cell_length_b 7.82
_cell_length_c 7.36
_cell_volume 389.8
_exptl_crystal_density_meas 0.92
_cod_database_code 1011023
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
O1 O2- 6 c 0.3333 0. 0.0625 1. 0 d
O2 O2- 6 c 0.6667 0. 0.9375 1. 0 d
H1 H1+ 6 c 0.3333 0. 0.174 1. 0 d
H2 H1+ 6 c 0.438 0. 0.026 1. 0 d
H3 H1+ 12 d 0.772 0.105 0.975 1. 0 d
loop_
_atom_type_symbol
_atom_type_oxidation_number
O2- -2.000
H1+ 1.000
loop_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 ChemSpider 937
2 AMCSD 0017930
|
1011024.cif | #------------------------------------------------------------------------------
#$Date: 2022-09-14 17:31:13 +0300 (Wed, 14 Sep 2022) $
#$Revision: 277831 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/01/10/1011024.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_1011024
loop_
_publ_author_name
'McFarlan, R L'
_publ_section_title 'The Structure of Ice III'
_journal_coden_ASTM JCPSA6
_journal_name_full 'Journal of Chemical Physics'
_journal_page_first 253
_journal_page_last 259
_journal_paper_doi 10.1063/1.1749832
_journal_volume 4
_journal_year 1936
_chemical_formula_structural 'H2 O'
_chemical_formula_sum 'H2 O'
_chemical_name_mineral 'Ice III'
_chemical_name_systematic 'Dihydrogen oxide - Ice III'
_space_group_IT_number 72
_space_group_name_Hall '-I 2 2c (x,y,z-1/4)'
_space_group_name_H-M_alt 'I b a m (a,b,c+1/4)'
_symmetry_cell_setting orthorhombic
_symmetry_Int_Tables_number 72
_symmetry_space_group_name_H-M 'I b a m (a,b,c+1/4)'
_cell_angle_alpha 90
_cell_angle_beta 90
_cell_angle_gamma 90
_cell_formula_units_Z 16
_cell_length_a 10.2
_cell_length_b 5.87
_cell_length_c 7.17
_cell_volume 429.3
_exptl_crystal_density_meas 1.11
_cod_original_sg_symbol_H-M 'I b a m S'
_cod_database_code 1011024
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
-x,-y,z
-x,y,-z
x,-y,-z
-x,-y,1/2-z
x,y,1/2-z
x,-y,1/2+z
-x,y,1/2+z
1/2+x,1/2+y,1/2+z
1/2-x,1/2-y,1/2+z
1/2-x,1/2+y,1/2-z
1/2+x,1/2-y,1/2-z
1/2-x,1/2-y,-z
1/2+x,1/2+y,-z
1/2+x,1/2-y,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
O1 O2- 16 k 0.126 0.218 0.0625 1. 0 d
H1 H1+ 8 e 0.25 0.25 0. 1. 0 d
H2 H1+ 8 f 0.126 0. 0. 1. 0 d
H3 H1+ 8 g 0. 0.218 0. 1. 0 d
H4 H1+ 4 d 0. 0.5 0.25 1. 0 d
H5 H1+ 4 ? -1. -1. -1. 1. 0 dum
loop_
_atom_type_symbol
_atom_type_oxidation_number
O2- -2.000
H1+ 1.000
loop_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 ChemSpider 937
2 AMCSD 0017931
|
1011025.cif | #------------------------------------------------------------------------------
#$Date: 2014-07-11 17:35:18 +0300 (Fri, 11 Jul 2014) $
#$Revision: 120071 $
#$URL: svn://www.crystallography.net/cod/cif/1/01/10/1011025.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_1011025
loop_
_publ_author_name
'Helmholz, L'
_publ_section_title
;
The Crystal Structure of Hexagonal Silver Iodide
;
_journal_coden_ASTM JCPSA6
_journal_name_full 'Journal of Chemical Physics'
_journal_page_first 740
_journal_page_last 747
_journal_volume 3
_journal_year 1935
_chemical_formula_structural 'Ag I'
_chemical_formula_sum 'Ag I'
_chemical_name_mineral Iodargyrite
_chemical_name_systematic 'Silver iodide'
_symmetry_cell_setting hexagonal
_symmetry_Int_Tables_number 186
_symmetry_space_group_name_H-M 'P 63 m c S'
_cell_angle_alpha 90
_cell_angle_beta 90
_cell_angle_gamma 120
_cell_formula_units_Z 2
_cell_length_a 4.59
_cell_length_b 4.59
_cell_length_c 7.52
_cell_volume 137.2
_cod_database_code 1011025
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
2/3-x,1/3-y,1/2+z
2/3+y,1/3-x+y,1/2+z
2/3+x-y,1/3+x,1/2+z
2/3+y,1/3+x,1/2+z
2/3+x-y,1/3-y,1/2+z
2/3-x,1/3-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
Ag1 Ag1+ 2 b 0. 0. 0.63 1. 0 d
I1 I1- 2 b 0. 0. 0. 1. 0 d
loop_
_atom_type_symbol
_atom_type_oxidation_number
Ag1+ 1.000
I1- -1.000
_journal_paper_doi 10.1063/1.1749584
|
1011026.cif | #------------------------------------------------------------------------------
#$Date: 2016-02-14 16:26:36 +0200 (Sun, 14 Feb 2016) $
#$Revision: 176435 $
#$URL: svn://www.crystallography.net/cod/cif/1/01/10/1011026.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_1011026
loop_
_publ_author_name
'Ewing, F J'
_publ_section_title 'The Crystal Structure of Lepidocrocite'
_journal_coden_ASTM JCPSA6
_journal_name_full 'Journal of Chemical Physics'
_journal_page_first 420
_journal_page_last 424
_journal_paper_doi 10.1063/1.1749692
_journal_volume 3
_journal_year 1935
_chemical_compound_source 'from Eiserfeld, Westerwald, Germany'
_chemical_formula_structural 'Fe O (O H)'
_chemical_formula_sum 'Fe H O2'
_chemical_name_mineral Lepidocrocite
_chemical_name_systematic 'Iron(III) oxide hydroxide'
_space_group_IT_number 63
_symmetry_cell_setting orthorhombic
_symmetry_Int_Tables_number 63
_symmetry_space_group_name_Hall '-A 2 2a'
_symmetry_space_group_name_H-M 'A m a m'
_cell_angle_alpha 90
_cell_angle_beta 90
_cell_angle_gamma 90
_cell_formula_units_Z 4
_cell_length_a 3.87
_cell_length_b 12.51
_cell_length_c 3.06
_cell_volume 148.1
_exptl_crystal_density_meas 4.07
_cod_original_formula_sum 'H Fe O2'
_cod_database_code 1011026
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
-x,-y,z
1/2-x,y,z
1/2+x,-y,z
-x,-y,-z
x,y,-z
1/2+x,-y,-z
1/2-x,y,-z
x,1/2+y,1/2+z
-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
-x,1/2-y,1/2-z
x,1/2+y,1/2-z
1/2+x,1/2-y,1/2-z
1/2-x,1/2+y,1/2-z
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_symmetry_multiplicity
_atom_site_Wyckoff_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
_atom_site_attached_hydrogens
_atom_site_calc_flag
Fe1 Fe3+ 4 c 0.25 -0.322(1) 0. 1. 0 d
O1 O2- 4 c 0.25 0.282(5) 0. 1. 0 d
O2 O2- 4 c 0.25 0.075(5) 0. 1. 1 d
H1 H1+ 4 c -1. -1. -1. 1. 0 dum
loop_
_atom_type_symbol
_atom_type_oxidation_number
Fe3+ 3.000
O2- -2.000
H1+ 1.000
|
1011027.cif | #------------------------------------------------------------------------------
#$Date: 2016-02-14 16:26:36 +0200 (Sun, 14 Feb 2016) $
#$Revision: 176435 $
#$URL: svn://www.crystallography.net/cod/cif/1/01/10/1011027.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_1011027
loop_
_publ_author_name
'Ewing, F J'
_publ_section_title 'The Crystal Structure of Diaspore'
_journal_coden_ASTM JCPSA6
_journal_name_full 'Journal of Chemical Physics'
_journal_page_first 203
_journal_page_last 207
_journal_paper_doi 10.1063/1.1749634
_journal_volume 3
_journal_year 1935
_chemical_formula_structural 'Al O (O H)'
_chemical_formula_sum 'Al H O2'
_chemical_name_mineral Diaspore
_chemical_name_systematic 'Aluminium oxide hydroxide'
_space_group_IT_number 62
_symmetry_cell_setting orthorhombic
_symmetry_Int_Tables_number 62
_symmetry_space_group_name_Hall '-P 2c 2ab'
_symmetry_space_group_name_H-M 'P b n m'
_cell_angle_alpha 90
_cell_angle_beta 90
_cell_angle_gamma 90
_cell_formula_units_Z 4
_cell_length_a 4.4
_cell_length_b 9.39
_cell_length_c 2.84
_cell_volume 117.3
_exptl_crystal_density_meas 3.4
_cod_original_formula_sum 'H Al O2'
_cod_database_code 1011027
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
Al1 Al3+ 4 c -0.036 0.146(1) -0.25 1. 0 d
O1 O2- 4 c 0.27 -0.200(2) -0.25 1. 0 d
O2 O2- 4 c -0.21 -0.052(2) -0.25 1. 0 d
H1 H1+ 4 c -1. -1. -1. 1. 0 dum
loop_
_atom_type_symbol
_atom_type_oxidation_number
Al3+ 3.000
O2- -2.000
H1+ 1.000
|
1011028.cif | #------------------------------------------------------------------------------
#$Date: 2015-01-27 21:58:39 +0200 (Tue, 27 Jan 2015) $
#$Revision: 130149 $
#$URL: svn://www.crystallography.net/cod/cif/1/01/10/1011028.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_1011028
loop_
_publ_author_name
'Cole, S S'
'Espenschied, H'
_publ_section_title
;
Lead titanate: crystal structure, temperature of formation, and
specific gravity data
;
_journal_coden_ASTM JPCHAX
_journal_name_full 'Journal of Physical Chemistry'
_journal_page_first 445
_journal_page_last 451
_journal_paper_doi 10.1021/j150381a009
_journal_volume 41
_journal_year 1937
_chemical_compound_source 'synthetic at 1473 K for 2 h'
_chemical_formula_structural 'Pb (Ti O3)'
_chemical_formula_sum 'O3 Pb Ti'
_chemical_name_mineral Macedonite
_chemical_name_systematic 'Lead titanate'
_space_group_IT_number 47
_symmetry_cell_setting orthorhombic
_symmetry_Int_Tables_number 47
_symmetry_space_group_name_Hall '-P 2 2'
_symmetry_space_group_name_H-M 'P m m m'
_cell_angle_alpha 90
_cell_angle_beta 90
_cell_angle_gamma 90
_cell_formula_units_Z 1
_cell_length_a 4.000(3)
_cell_length_b 4.211(2)
_cell_length_c 3.875(2)
_cell_volume 65.3
_exptl_crystal_density_meas 7.52
_cod_database_code 1011028
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
-x,-y,z
x,-y,-z
-x,y,-z
-x,-y,-z
x,y,-z
-x,y,z
x,-y,z
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_symmetry_multiplicity
_atom_site_Wyckoff_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
Ti1 Ti4+ 1 h 0.5 0.5 0.5 1. 0 d
O1 O2- 1 f 0.5 0.5 0. 1. 0 d
O2 O2- 1 d 0.5 0. 0.5 1. 0 d
O3 O2- 1 g 0. 0.5 0.5 1. 0 d
loop_
_atom_type_symbol
_atom_type_oxidation_number
Pb2+ 2.000
Ti4+ 4.000
O2- -2.000
|
1011029.cif | #------------------------------------------------------------------------------
#$Date: 2023-04-20 09:45:28 +0300 (Thu, 20 Apr 2023) $
#$Revision: 282761 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/01/10/1011029.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_1011029
loop_
_publ_author_name
'Elliott, N'
_publ_section_title
;
A Redetermination of the Carbon - Oxygen Distance in Calcite and the
Nitrogen - Oxygen Distance in Sodium Nitrate
;
_journal_coden_ASTM JACSAT
_journal_name_full 'Journal of the American Chemical Society'
_journal_page_first 1380
_journal_page_last 1382
_journal_volume 59
_journal_year 1937
_chemical_compound_source synthetic
_chemical_formula_structural 'Na (N O3)'
_chemical_formula_sum 'N Na O3'
_chemical_name_mineral Nitratine
_chemical_name_systematic 'Sodium nitrate'
_symmetry_cell_setting trigonal
_symmetry_Int_Tables_number 167
_symmetry_space_group_name_H-M 'R -3 c :R'
_symmetry_space_group_name_Hall '-P 3* 2n'
_cell_angle_alpha 47.25
_cell_angle_beta 47.25
_cell_angle_gamma 47.25
_cell_formula_units_Z 2
_cell_length_a 6.32
_cell_length_b 6.32
_cell_length_c 6.32
_cell_volume 124.5
_exptl_crystal_density_meas 2.26
_cod_depositor_comments
;
2023-04-18
Space group name changed to comply with IUCR recomendations
miguel
;
_cod_original_sg_symbol_H-M 'R -3 c RS'
_cod_database_code 1011029
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
z,x,y
y,z,x
-y,-x,-z
-x,-z,-y
-z,-y,-x
1/2-x,1/2-y,1/2-z
1/2-y,1/2-z,1/2-x
1/2-z,1/2-x,1/2-y
1/2+y,1/2+x,1/2+z
1/2+x,1/2+z,1/2+y
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
Na1 Na1+ 2 b 0.25 0.25 0.25 1. 0 d
N1 N5+ 2 a 0. 0. 0. 1. 0 d
O1 O2- 6 e 0.2394(5) -0.2394 0. 1. 0 d
loop_
_atom_type_symbol
_atom_type_oxidation_number
Na1+ 1.000
N5+ 5.000
O2- -2.000
_journal_paper_doi 10.1021/ja01286a065
|
1011030.cif | #------------------------------------------------------------------------------
#$Date: 2016-02-18 17:37:37 +0200 (Thu, 18 Feb 2016) $
#$Revision: 176729 $
#$URL: svn://www.crystallography.net/cod/cif/1/01/10/1011030.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_1011030
loop_
_publ_author_name
'Thomassen, L'
_publ_section_title
;
An X-Ray Investigation of the System Cr2 O3 - Ni O
;
_journal_coden_ASTM JACSAT
_journal_name_full 'Journal of the American Chemical Society'
_journal_page_first 1134
_journal_page_last 1136
_journal_paper_doi 10.1021/ja01862a037
_journal_volume 62
_journal_year 1940
_chemical_compound_source 'synthetic in KCl flux at 1273 K'
_chemical_formula_structural 'Ni Cr2 O4'
_chemical_formula_sum 'Cr2 Ni O4'
_chemical_name_mineral Nichromite
_chemical_name_systematic 'Nickel dichromium oxide'
_space_group_IT_number 227
_symmetry_cell_setting cubic
_symmetry_space_group_name_Hall 'F 4d 2 3 -1d'
_symmetry_space_group_name_H-M 'F d -3 m :1'
_cell_angle_alpha 90
_cell_angle_beta 90
_cell_angle_gamma 90
_cell_formula_units_Z 8
_cell_length_a 8.299(3)
_cell_length_b 8.299(3)
_cell_length_c 8.299(3)
_cell_volume 571.6
_cod_original_sg_symbol_H-M 'F d -3 m S'
_cod_database_code 1011030
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
y,z,x
z,x,y
x,z,y
y,x,z
z,y,x
x,-y,-z
y,-z,-x
z,-x,-y
x,-z,-y
y,-x,-z
z,-y,-x
-x,y,-z
-y,z,-x
-z,x,-y
-x,z,-y
-y,x,-z
-z,y,-x
-x,-y,z
-y,-z,x
-z,-x,y
-x,-z,y
-y,-x,z
-z,-y,x
1/4-x,1/4-y,1/4-z
1/4-y,1/4-z,1/4-x
1/4-z,1/4-x,1/4-y
1/4-x,1/4-z,1/4-y
1/4-y,1/4-x,1/4-z
1/4-z,1/4-y,1/4-x
1/4-x,1/4+y,1/4+z
1/4-y,1/4+z,1/4+x
1/4-z,1/4+x,1/4+y
1/4-x,1/4+z,1/4+y
1/4-y,1/4+x,1/4+z
1/4-z,1/4+y,1/4+x
1/4+x,1/4-y,1/4+z
1/4+y,1/4-z,1/4+x
1/4+z,1/4-x,1/4+y
1/4+x,1/4-z,1/4+y
1/4+y,1/4-x,1/4+z
1/4+z,1/4-y,1/4+x
1/4+x,1/4+y,1/4-z
1/4+y,1/4+z,1/4-x
1/4+z,1/4+x,1/4-y
1/4+x,1/4+z,1/4-y
1/4+y,1/4+x,1/4-z
1/4+z,1/4+y,1/4-x
x,1/2+y,1/2+z
1/2+x,y,1/2+z
1/2+x,1/2+y,z
y,1/2+z,1/2+x
1/2+y,z,1/2+x
1/2+y,1/2+z,x
z,1/2+x,1/2+y
1/2+z,x,1/2+y
1/2+z,1/2+x,y
x,1/2+z,1/2+y
1/2+x,z,1/2+y
1/2+x,1/2+z,y
y,1/2+x,1/2+z
1/2+y,x,1/2+z
1/2+y,1/2+x,z
z,1/2+y,1/2+x
1/2+z,y,1/2+x
1/2+z,1/2+y,x
x,1/2-y,1/2-z
1/2+x,-y,1/2-z
1/2+x,1/2-y,-z
y,1/2-z,1/2-x
1/2+y,-z,1/2-x
1/2+y,1/2-z,-x
z,1/2-x,1/2-y
1/2+z,-x,1/2-y
1/2+z,1/2-x,-y
x,1/2-z,1/2-y
1/2+x,-z,1/2-y
1/2+x,1/2-z,-y
y,1/2-x,1/2-z
1/2+y,-x,1/2-z
1/2+y,1/2-x,-z
z,1/2-y,1/2-x
1/2+z,-y,1/2-x
1/2+z,1/2-y,-x
-x,1/2+y,1/2-z
1/2-x,y,1/2-z
1/2-x,1/2+y,-z
-y,1/2+z,1/2-x
1/2-y,z,1/2-x
1/2-y,1/2+z,-x
-z,1/2+x,1/2-y
1/2-z,x,1/2-y
1/2-z,1/2+x,-y
-x,1/2+z,1/2-y
1/2-x,z,1/2-y
1/2-x,1/2+z,-y
-y,1/2+x,1/2-z
1/2-y,x,1/2-z
1/2-y,1/2+x,-z
-z,1/2+y,1/2-x
1/2-z,y,1/2-x
1/2-z,1/2+y,-x
-x,1/2-y,1/2+z
1/2-x,-y,1/2+z
1/2-x,1/2-y,z
-y,1/2-z,1/2+x
1/2-y,-z,1/2+x
1/2-y,1/2-z,x
-z,1/2-x,1/2+y
1/2-z,-x,1/2+y
1/2-z,1/2-x,y
-x,1/2-z,1/2+y
1/2-x,-z,1/2+y
1/2-x,1/2-z,y
-y,1/2-x,1/2+z
1/2-y,-x,1/2+z
1/2-y,1/2-x,z
-z,1/2-y,1/2+x
1/2-z,-y,1/2+x
1/2-z,1/2-y,x
1/4-x,3/4-y,3/4-z
3/4-x,1/4-y,3/4-z
3/4-x,3/4-y,1/4-z
1/4-y,3/4-z,3/4-x
3/4-y,1/4-z,3/4-x
3/4-y,3/4-z,1/4-x
1/4-z,3/4-x,3/4-y
3/4-z,1/4-x,3/4-y
3/4-z,3/4-x,1/4-y
1/4-x,3/4-z,3/4-y
3/4-x,1/4-z,3/4-y
3/4-x,3/4-z,1/4-y
1/4-y,3/4-x,3/4-z
3/4-y,1/4-x,3/4-z
3/4-y,3/4-x,1/4-z
1/4-z,3/4-y,3/4-x
3/4-z,1/4-y,3/4-x
3/4-z,3/4-y,1/4-x
1/4-x,3/4+y,3/4+z
3/4-x,1/4+y,3/4+z
3/4-x,3/4+y,1/4+z
1/4-y,3/4+z,3/4+x
3/4-y,1/4+z,3/4+x
3/4-y,3/4+z,1/4+x
1/4-z,3/4+x,3/4+y
3/4-z,1/4+x,3/4+y
3/4-z,3/4+x,1/4+y
1/4-x,3/4+z,3/4+y
3/4-x,1/4+z,3/4+y
3/4-x,3/4+z,1/4+y
1/4-y,3/4+x,3/4+z
3/4-y,1/4+x,3/4+z
3/4-y,3/4+x,1/4+z
1/4-z,3/4+y,3/4+x
3/4-z,1/4+y,3/4+x
3/4-z,3/4+y,1/4+x
1/4+x,3/4-y,3/4+z
3/4+x,1/4-y,3/4+z
3/4+x,3/4-y,1/4+z
1/4+y,3/4-z,3/4+x
3/4+y,1/4-z,3/4+x
3/4+y,3/4-z,1/4+x
1/4+z,3/4-x,3/4+y
3/4+z,1/4-x,3/4+y
3/4+z,3/4-x,1/4+y
1/4+x,3/4-z,3/4+y
3/4+x,1/4-z,3/4+y
3/4+x,3/4-z,1/4+y
1/4+y,3/4-x,3/4+z
3/4+y,1/4-x,3/4+z
3/4+y,3/4-x,1/4+z
1/4+z,3/4-y,3/4+x
3/4+z,1/4-y,3/4+x
3/4+z,3/4-y,1/4+x
1/4+x,3/4+y,3/4-z
3/4+x,1/4+y,3/4-z
3/4+x,3/4+y,1/4-z
1/4+y,3/4+z,3/4-x
3/4+y,1/4+z,3/4-x
3/4+y,3/4+z,1/4-x
1/4+z,3/4+x,3/4-y
3/4+z,1/4+x,3/4-y
3/4+z,3/4+x,1/4-y
1/4+x,3/4+z,3/4-y
3/4+x,1/4+z,3/4-y
3/4+x,3/4+z,1/4-y
1/4+y,3/4+x,3/4-z
3/4+y,1/4+x,3/4-z
3/4+y,3/4+x,1/4-z
1/4+z,3/4+y,3/4-x
3/4+z,1/4+y,3/4-x
3/4+z,3/4+y,1/4-x
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_symmetry_multiplicity
_atom_site_Wyckoff_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
_atom_site_attached_hydrogens
_atom_site_calc_flag
Ni1 Ni2+ 8 a 0. 0. 0. 1. 0 d
Cr1 Cr3+ 16 d 0.625 0.625 0.625 1. 0 d
O1 O2- 32 e 0.375 0.375 0.375 1. 0 d
loop_
_atom_type_symbol
_atom_type_oxidation_number
Ni2+ 2.000
Cr3+ 3.000
O2- -2.000
|
1011031.cif | #------------------------------------------------------------------------------
#$Date: 2022-09-25 22:10:12 +0300 (Sun, 25 Sep 2022) $
#$Revision: 278158 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/01/10/1011031.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_1011031
loop_
_publ_author_name
'Burdick, C L'
'Owen, E A'
_publ_section_title
;
The Atomic Structure of Carborundum Determined by X-Rays
;
_journal_coden_ASTM JACSAT
_journal_name_full 'Journal of the American Chemical Society'
_journal_page_first 1749
_journal_page_last 1759
_journal_paper_doi 10.1021/ja02245a001
_journal_volume 40
_journal_year 1918
_chemical_compound_source synthetic
_chemical_formula_structural 'Si C'
_chemical_formula_sum 'C Si'
_chemical_name_mineral 'Moissanite 3C'
_chemical_name_systematic 'Silicon carbide'
_space_group_IT_number 216
_symmetry_cell_setting cubic
_symmetry_Int_Tables_number 216
_symmetry_space_group_name_Hall 'F -4 2 3'
_symmetry_space_group_name_H-M 'F -4 3 m'
_cell_angle_alpha 90
_cell_angle_beta 90
_cell_angle_gamma 90
_cell_formula_units_Z 4
_cell_length_a 4.358
_cell_length_b 4.358
_cell_length_c 4.358
_cell_volume 82.8
_exptl_crystal_density_meas 3.12
_cod_original_formula_sum Si
_cod_database_code 1011031
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
y,z,x
z,x,y
x,z,y
y,x,z
z,y,x
x,-y,-z
y,-z,-x
z,-x,-y
x,-z,-y
y,-x,-z
z,-y,-x
-x,y,-z
-y,z,-x
-z,x,-y
-x,z,-y
-y,x,-z
-z,y,-x
-x,-y,z
-y,-z,x
-z,-x,y
-x,-z,y
-y,-x,z
-z,-y,x
x,1/2+y,1/2+z
1/2+x,y,1/2+z
1/2+x,1/2+y,z
y,1/2+z,1/2+x
1/2+y,z,1/2+x
1/2+y,1/2+z,x
z,1/2+x,1/2+y
1/2+z,x,1/2+y
1/2+z,1/2+x,y
x,1/2+z,1/2+y
1/2+x,z,1/2+y
1/2+x,1/2+z,y
y,1/2+x,1/2+z
1/2+y,x,1/2+z
1/2+y,1/2+x,z
z,1/2+y,1/2+x
1/2+z,y,1/2+x
1/2+z,1/2+y,x
x,1/2-y,1/2-z
1/2+x,-y,1/2-z
1/2+x,1/2-y,-z
y,1/2-z,1/2-x
1/2+y,-z,1/2-x
1/2+y,1/2-z,-x
z,1/2-x,1/2-y
1/2+z,-x,1/2-y
1/2+z,1/2-x,-y
x,1/2-z,1/2-y
1/2+x,-z,1/2-y
1/2+x,1/2-z,-y
y,1/2-x,1/2-z
1/2+y,-x,1/2-z
1/2+y,1/2-x,-z
z,1/2-y,1/2-x
1/2+z,-y,1/2-x
1/2+z,1/2-y,-x
-x,1/2+y,1/2-z
1/2-x,y,1/2-z
1/2-x,1/2+y,-z
-y,1/2+z,1/2-x
1/2-y,z,1/2-x
1/2-y,1/2+z,-x
-z,1/2+x,1/2-y
1/2-z,x,1/2-y
1/2-z,1/2+x,-y
-x,1/2+z,1/2-y
1/2-x,z,1/2-y
1/2-x,1/2+z,-y
-y,1/2+x,1/2-z
1/2-y,x,1/2-z
1/2-y,1/2+x,-z
-z,1/2+y,1/2-x
1/2-z,y,1/2-x
1/2-z,1/2+y,-x
-x,1/2-y,1/2+z
1/2-x,-y,1/2+z
1/2-x,1/2-y,z
-y,1/2-z,1/2+x
1/2-y,-z,1/2+x
1/2-y,1/2-z,x
-z,1/2-x,1/2+y
1/2-z,-x,1/2+y
1/2-z,1/2-x,y
-x,1/2-z,1/2+y
1/2-x,-z,1/2+y
1/2-x,1/2-z,y
-y,1/2-x,1/2+z
1/2-y,-x,1/2+z
1/2-y,1/2-x,z
-z,1/2-y,1/2+x
1/2-z,-y,1/2+x
1/2-z,1/2-y,x
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_symmetry_multiplicity
_atom_site_Wyckoff_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
_atom_site_attached_hydrogens
_atom_site_calc_flag
Si1 Si4+ 4 a 0. 0. 0. 1. 0 d
C1 C4- 4 c 0.25 0.25 0.25 1. 0 d
loop_
_atom_type_symbol
_atom_type_oxidation_number
Si4+ 4.000
C4- -4.000
|
1011032.cif | #------------------------------------------------------------------------------
#$Date: 2018-06-13 23:26:36 +0300 (Wed, 13 Jun 2018) $
#$Revision: 208346 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/01/10/1011032.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_1011032
loop_
_publ_author_name
'Bragg, W. H.'
_publ_section_title 'The Structure of Magnetite and the Spinels'
_journal_coden_ASTM NATUAS
_journal_name_full 'Nature (London)'
_journal_page_first 561
_journal_page_last 561
_journal_paper_doi 10.1038/095561a0
_journal_volume 95
_journal_year 1915
_chemical_formula_structural 'Fe3 O4'
_chemical_formula_sum 'Fe3 O4'
_chemical_name_mineral Magnetite
_chemical_name_systematic 'Iron diiron(III) oxide'
_space_group_IT_number 227
_symmetry_cell_setting cubic
_symmetry_space_group_name_Hall 'F 4d 2 3 -1d'
_symmetry_space_group_name_H-M 'F d -3 m :1'
_cell_angle_alpha 90
_cell_angle_beta 90
_cell_angle_gamma 90
_cell_formula_units_Z 8
_cell_length_a 8.32
_cell_length_b 8.32
_cell_length_c 8.32
_cell_volume 575.9
_exptl_crystal_density_meas 5.2
_cod_original_sg_symbol_H-M 'F d -3 m S'
_cod_database_code 1011032
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
y,z,x
z,x,y
x,z,y
y,x,z
z,y,x
x,-y,-z
y,-z,-x
z,-x,-y
x,-z,-y
y,-x,-z
z,-y,-x
-x,y,-z
-y,z,-x
-z,x,-y
-x,z,-y
-y,x,-z
-z,y,-x
-x,-y,z
-y,-z,x
-z,-x,y
-x,-z,y
-y,-x,z
-z,-y,x
1/4-x,1/4-y,1/4-z
1/4-y,1/4-z,1/4-x
1/4-z,1/4-x,1/4-y
1/4-x,1/4-z,1/4-y
1/4-y,1/4-x,1/4-z
1/4-z,1/4-y,1/4-x
1/4-x,1/4+y,1/4+z
1/4-y,1/4+z,1/4+x
1/4-z,1/4+x,1/4+y
1/4-x,1/4+z,1/4+y
1/4-y,1/4+x,1/4+z
1/4-z,1/4+y,1/4+x
1/4+x,1/4-y,1/4+z
1/4+y,1/4-z,1/4+x
1/4+z,1/4-x,1/4+y
1/4+x,1/4-z,1/4+y
1/4+y,1/4-x,1/4+z
1/4+z,1/4-y,1/4+x
1/4+x,1/4+y,1/4-z
1/4+y,1/4+z,1/4-x
1/4+z,1/4+x,1/4-y
1/4+x,1/4+z,1/4-y
1/4+y,1/4+x,1/4-z
1/4+z,1/4+y,1/4-x
x,1/2+y,1/2+z
1/2+x,y,1/2+z
1/2+x,1/2+y,z
y,1/2+z,1/2+x
1/2+y,z,1/2+x
1/2+y,1/2+z,x
z,1/2+x,1/2+y
1/2+z,x,1/2+y
1/2+z,1/2+x,y
x,1/2+z,1/2+y
1/2+x,z,1/2+y
1/2+x,1/2+z,y
y,1/2+x,1/2+z
1/2+y,x,1/2+z
1/2+y,1/2+x,z
z,1/2+y,1/2+x
1/2+z,y,1/2+x
1/2+z,1/2+y,x
x,1/2-y,1/2-z
1/2+x,-y,1/2-z
1/2+x,1/2-y,-z
y,1/2-z,1/2-x
1/2+y,-z,1/2-x
1/2+y,1/2-z,-x
z,1/2-x,1/2-y
1/2+z,-x,1/2-y
1/2+z,1/2-x,-y
x,1/2-z,1/2-y
1/2+x,-z,1/2-y
1/2+x,1/2-z,-y
y,1/2-x,1/2-z
1/2+y,-x,1/2-z
1/2+y,1/2-x,-z
z,1/2-y,1/2-x
1/2+z,-y,1/2-x
1/2+z,1/2-y,-x
-x,1/2+y,1/2-z
1/2-x,y,1/2-z
1/2-x,1/2+y,-z
-y,1/2+z,1/2-x
1/2-y,z,1/2-x
1/2-y,1/2+z,-x
-z,1/2+x,1/2-y
1/2-z,x,1/2-y
1/2-z,1/2+x,-y
-x,1/2+z,1/2-y
1/2-x,z,1/2-y
1/2-x,1/2+z,-y
-y,1/2+x,1/2-z
1/2-y,x,1/2-z
1/2-y,1/2+x,-z
-z,1/2+y,1/2-x
1/2-z,y,1/2-x
1/2-z,1/2+y,-x
-x,1/2-y,1/2+z
1/2-x,-y,1/2+z
1/2-x,1/2-y,z
-y,1/2-z,1/2+x
1/2-y,-z,1/2+x
1/2-y,1/2-z,x
-z,1/2-x,1/2+y
1/2-z,-x,1/2+y
1/2-z,1/2-x,y
-x,1/2-z,1/2+y
1/2-x,-z,1/2+y
1/2-x,1/2-z,y
-y,1/2-x,1/2+z
1/2-y,-x,1/2+z
1/2-y,1/2-x,z
-z,1/2-y,1/2+x
1/2-z,-y,1/2+x
1/2-z,1/2-y,x
1/4-x,3/4-y,3/4-z
3/4-x,1/4-y,3/4-z
3/4-x,3/4-y,1/4-z
1/4-y,3/4-z,3/4-x
3/4-y,1/4-z,3/4-x
3/4-y,3/4-z,1/4-x
1/4-z,3/4-x,3/4-y
3/4-z,1/4-x,3/4-y
3/4-z,3/4-x,1/4-y
1/4-x,3/4-z,3/4-y
3/4-x,1/4-z,3/4-y
3/4-x,3/4-z,1/4-y
1/4-y,3/4-x,3/4-z
3/4-y,1/4-x,3/4-z
3/4-y,3/4-x,1/4-z
1/4-z,3/4-y,3/4-x
3/4-z,1/4-y,3/4-x
3/4-z,3/4-y,1/4-x
1/4-x,3/4+y,3/4+z
3/4-x,1/4+y,3/4+z
3/4-x,3/4+y,1/4+z
1/4-y,3/4+z,3/4+x
3/4-y,1/4+z,3/4+x
3/4-y,3/4+z,1/4+x
1/4-z,3/4+x,3/4+y
3/4-z,1/4+x,3/4+y
3/4-z,3/4+x,1/4+y
1/4-x,3/4+z,3/4+y
3/4-x,1/4+z,3/4+y
3/4-x,3/4+z,1/4+y
1/4-y,3/4+x,3/4+z
3/4-y,1/4+x,3/4+z
3/4-y,3/4+x,1/4+z
1/4-z,3/4+y,3/4+x
3/4-z,1/4+y,3/4+x
3/4-z,3/4+y,1/4+x
1/4+x,3/4-y,3/4+z
3/4+x,1/4-y,3/4+z
3/4+x,3/4-y,1/4+z
1/4+y,3/4-z,3/4+x
3/4+y,1/4-z,3/4+x
3/4+y,3/4-z,1/4+x
1/4+z,3/4-x,3/4+y
3/4+z,1/4-x,3/4+y
3/4+z,3/4-x,1/4+y
1/4+x,3/4-z,3/4+y
3/4+x,1/4-z,3/4+y
3/4+x,3/4-z,1/4+y
1/4+y,3/4-x,3/4+z
3/4+y,1/4-x,3/4+z
3/4+y,3/4-x,1/4+z
1/4+z,3/4-y,3/4+x
3/4+z,1/4-y,3/4+x
3/4+z,3/4-y,1/4+x
1/4+x,3/4+y,3/4-z
3/4+x,1/4+y,3/4-z
3/4+x,3/4+y,1/4-z
1/4+y,3/4+z,3/4-x
3/4+y,1/4+z,3/4-x
3/4+y,3/4+z,1/4-x
1/4+z,3/4+x,3/4-y
3/4+z,1/4+x,3/4-y
3/4+z,3/4+x,1/4-y
1/4+x,3/4+z,3/4-y
3/4+x,1/4+z,3/4-y
3/4+x,3/4+z,1/4-y
1/4+y,3/4+x,3/4-z
3/4+y,1/4+x,3/4-z
3/4+y,3/4+x,1/4-z
1/4+z,3/4+y,3/4-x
3/4+z,1/4+y,3/4-x
3/4+z,3/4+y,1/4-x
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_symmetry_multiplicity
_atom_site_Wyckoff_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
_atom_site_attached_hydrogens
_atom_site_calc_flag
Fe1 Fe2+ 8 a 0. 0. 0. 1. 0 d
Fe2 Fe3+ 16 d 0.625 0.625 0.625 1. 0 d
O1 O2- 32 e 0.375 0.375 0.375 1. 0 d
loop_
_atom_type_symbol
_atom_type_oxidation_number
Fe2+ 2.000
Fe3+ 3.000
O2- -2.000
loop_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 ChemSpider 4937312
|
1011033.cif | #------------------------------------------------------------------------------
#$Date: 2023-03-26 11:09:57 +0300 (Sun, 26 Mar 2023) $
#$Revision: 282068 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/01/10/1011033.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_1011033
loop_
_publ_author_name
'Barth, T F W'
'Posnjak, E'
_publ_section_title 'The Crystal Structure of Ilmenite'
_journal_coden_ASTM ZEKGAX
_journal_name_full
;
Zeitschrift fuer Kristallographie, Kristallgeometrie, Kristallphysik,
Kristallchemie (-144,1977)
;
_journal_page_first 265
_journal_page_last 270
_journal_volume 88
_journal_year 1934
_chemical_compound_source 'from Quincy, Massachusetts, U S A'
_chemical_formula_structural 'Fe (Ti O3)'
_chemical_formula_sum 'Fe O3 Ti'
_chemical_name_mineral Ilmenite
_chemical_name_systematic 'Iron titanate'
_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 54.83
_cell_angle_beta 54.83
_cell_angle_gamma 54.83
_cell_formula_units_Z 2
_cell_length_a 5.52
_cell_length_b 5.52
_cell_length_c 5.52
_cell_volume 104.6
_database_code_amcsd 0010536
_exptl_crystal_density_diffrn 4.817
_exptl_crystal_density_meas 4.78
_cod_original_sg_symbol_H-M 'R -3 R'
_cod_database_code 1011033
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
Fe1 Fe2+ 2 c 0.358 0.358 0.358 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
Fe2+ 2.000
Ti4+ 4.000
O2- -2.000
loop_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 AMCSD 0010536
|
1011034.cif | #------------------------------------------------------------------------------
#$Date: 2015-01-27 21:58:39 +0200 (Tue, 27 Jan 2015) $
#$Revision: 130149 $
#$URL: svn://www.crystallography.net/cod/cif/1/01/10/1011034.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_1011034
loop_
_publ_author_name
'Buessem, W'
'Eitel, A'
_publ_section_title 'Die Struktur des Pentacalciumtrialuminats'
_journal_coden_ASTM ZEKGAX
_journal_name_full
;
Zeitschrift fuer Kristallographie, Kristallgeometrie, Kristallphysik,
Kristallchemie (-144,1977)
;
_journal_page_first 175
_journal_page_last 188
_journal_volume 95
_journal_year 1936
_chemical_compound_source 'synthetic at 1743 K'
_chemical_formula_structural 'Ca12 Al14 O33'
_chemical_formula_sum 'Al14 Ca12 O33'
_chemical_name_mineral Mayenite
_chemical_name_systematic 'Calcium aluminium oxide (12/14/33)'
_space_group_IT_number 220
_symmetry_cell_setting cubic
_symmetry_Int_Tables_number 220
_symmetry_space_group_name_Hall 'I -4bd 2c 3'
_symmetry_space_group_name_H-M 'I -4 3 d'
_cell_angle_alpha 90
_cell_angle_beta 90
_cell_angle_gamma 90
_cell_formula_units_Z 2
_cell_length_a 11.95
_cell_length_b 11.95
_cell_length_c 11.95
_cell_volume 1706.5
_exptl_crystal_density_meas 2.69(0)
_cod_database_code 1011034
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
1/4+x,1/4+z,1/4+y
3/4+x,1/4-z,3/4-y
1/4-x,3/4-z,3/4+y
3/4-x,3/4+z,1/4-y
y,z,x
1/2-y,-z,1/2+x
1/2+y,1/2-z,-x
-y,1/2+z,1/2-x
1/4+z,1/4+y,1/4+x
1/4-z,3/4-y,3/4+x
3/4-z,3/4+y,1/4-x
3/4+z,1/4-y,3/4-x
z,x,y
-z,1/2+x,1/2-y
1/2-z,-x,1/2+y
1/2+z,1/2-x,-y
1/4+y,1/4+x,1/4+z
3/4-y,3/4+x,1/4-z
3/4+y,1/4-x,3/4-z
1/4-y,3/4-x,3/4+z
1/2+x,1/2+y,1/2+z
x,-y,1/2-z
1/2-x,y,-z
-x,1/2-y,z
3/4+x,3/4+z,3/4+y
1/4+x,3/4-z,1/4-y
3/4-x,1/4-z,1/4+y
1/4-x,1/4+z,3/4-y
1/2+y,1/2+z,1/2+x
-y,1/2-z,x
y,-z,1/2-x
1/2-y,z,-x
3/4+z,3/4+y,3/4+x
3/4-z,1/4-y,1/4+x
1/4-z,1/4+y,3/4-x
1/4+z,3/4-y,1/4-x
1/2+z,1/2+x,1/2+y
1/2-z,x,-y
-z,1/2-x,y
z,-x,1/2-y
3/4+y,3/4+x,3/4+z
1/4-y,1/4+x,3/4-z
1/4+y,3/4-x,1/4-z
3/4-y,1/4-x,1/4+z
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_symmetry_multiplicity
_atom_site_Wyckoff_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
_atom_site_attached_hydrogens
_atom_site_calc_flag
Ca1 Ca2+ 24 d 0.103 0. 0.25 1. 0 d
Al1 Al3+ 12 a 0.375 0. 0.25 1. 0 d
Al2 Al3+ 16 c -0.022 -0.022 -0.022 1. 0 d
O1 O2- 16 c 0.064 0.064 0.064 1. 0 d
O2 O2- 48 e 0.283 0.097 0.197 1. 0 d
O3 O2- 2 ? -1. -1. -1. 1. 0 dum
loop_
_atom_type_symbol
_atom_type_oxidation_number
Ca2+ 2.000
Al3+ 3.000
O2- -2.000
|
1011035.cif | #------------------------------------------------------------------------------
#$Date: 2016-02-18 17:37:37 +0200 (Thu, 18 Feb 2016) $
#$Revision: 176729 $
#$URL: svn://www.crystallography.net/cod/cif/1/01/10/1011035.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_1011035
loop_
_publ_author_name
'Wyart, M J'
_publ_section_title
;
Etude cristallographique d'une leucite artificielle. Structure atomique
et symetrie du mineral
;
_journal_coden_ASTM BSFMAU
_journal_name_full
;
Bulletin de la Societe Francaise de Mineralogie (-71,1948)
;
_journal_page_first 5
_journal_page_last 17
_journal_volume 63
_journal_year 1940
_chemical_formula_structural 'K Al (Si2 O6)'
_chemical_formula_sum 'Al K O6 Si2'
_chemical_name_mineral 'Leucite low'
_chemical_name_systematic 'Potassium aluminium catena-disilicate'
_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 16
_cell_length_a 12.98(3)
_cell_length_b 12.98(3)
_cell_length_c 13.68(3)
_cell_volume 2304.8
_exptl_crystal_density_meas 2.5(3)
_cod_original_sg_symbol_H-M 'I 41/a S'
_cod_database_code 1011035
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
K1 K1+ 16 f 0.107 0.14 0.235 1. 0 d
Al1 Al3+ 16 f 0.339 0.336 0.25 1. 0 d
Si1 Si4+ 16 f 0.125 0.411 0.214 1. 0 d
Si2 Si4+ 16 f 0.125 0.59 0.714 1. 0 d
O1 O2- 16 f -1. -1. -1. 6. 0 dum
loop_
_atom_type_symbol
_atom_type_oxidation_number
K1+ 1.000
Al3+ 3.000
Si4+ 4.000
O2- -2.000
|
1011036.cif | #------------------------------------------------------------------------------
#$Date: 2015-01-27 21:58:39 +0200 (Tue, 27 Jan 2015) $
#$Revision: 130149 $
#$URL: svn://www.crystallography.net/cod/cif/1/01/10/1011036.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_1011036
loop_
_publ_author_name
'Alsen, N'
_publ_section_title
;
Roentgenographische Untersuchungen der Kristallstrukturen von
Magnetkies, Breithauptit, Pentlandit, Millerit und verwandten
Verbindungen
;
_journal_coden_ASTM GFSFA4
_journal_name_full
;
Geologiska Foereningens i Stockholm Foerhandlingar
;
_journal_page_first 19
_journal_page_last 73
_journal_volume 47
_journal_year 1925
_chemical_compound_source 'from Eisleben, Germany'
_chemical_formula_structural 'Ni As'
_chemical_formula_sum 'As Ni'
_chemical_name_mineral Nickeline
_chemical_name_systematic 'Nickel arsenide (1/1)'
_space_group_IT_number 194
_symmetry_cell_setting hexagonal
_symmetry_Int_Tables_number 194
_symmetry_space_group_name_Hall '-P 6c 2c'
_symmetry_space_group_name_H-M 'P 63/m m c'
_cell_angle_alpha 90
_cell_angle_beta 90
_cell_angle_gamma 120
_cell_formula_units_Z 2
_cell_length_a 3.61
_cell_length_b 3.61
_cell_length_c 5.028
_cell_volume 56.7
_exptl_crystal_density_meas 7.78
_cod_database_code 1011036
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
Ni1 Ni3+ 2 a 0. 0. 0. 1. 0 d
As1 As3- 2 c 0.3333 0.6667 0.25 1. 0 d
loop_
_atom_type_symbol
_atom_type_oxidation_number
Ni3+ 3.000
As3- -3.000
|
1011037.cif | #------------------------------------------------------------------------------
#$Date: 2015-01-27 21:58:39 +0200 (Tue, 27 Jan 2015) $
#$Revision: 130149 $
#$URL: svn://www.crystallography.net/cod/cif/1/01/10/1011037.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_1011037
loop_
_publ_author_name
'Alsen, N'
_publ_section_title
;
Roentgenographische Untersuchungen der Kristallstrukturen von
Magnetkies, Breithauptit, Pentlandit, Millerit und verwandten
Verbindungen
;
_journal_coden_ASTM GFSFA4
_journal_name_full
;
Geologiska Foereningens i Stockholm Foerhandlingar
;
_journal_page_first 19
_journal_page_last 73
_journal_volume 47
_journal_year 1925
_chemical_formula_structural 'Co S'
_chemical_formula_sum 'Co S'
_chemical_name_mineral Jaipurite
_chemical_name_systematic 'Cobalt sulfide'
_space_group_IT_number 194
_symmetry_cell_setting hexagonal
_symmetry_Int_Tables_number 194
_symmetry_space_group_name_Hall '-P 6c 2c'
_symmetry_space_group_name_H-M 'P 63/m m c'
_cell_angle_alpha 90
_cell_angle_beta 90
_cell_angle_gamma 120
_cell_formula_units_Z 2
_cell_length_a 3.377
_cell_length_b 3.377
_cell_length_c 5.15
_cell_volume 50.9
_cod_database_code 1011037
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
Co1 Co2+ 2 a 0. 0. 0. 1. 0 d
S1 S2- 2 c 0.3333 0.6667 0.25 1. 0 d
loop_
_atom_type_symbol
_atom_type_oxidation_number
Co2+ 2.000
S2- -2.000
|
1011038.cif | #------------------------------------------------------------------------------
#$Date: 2016-02-18 17:37:37 +0200 (Thu, 18 Feb 2016) $
#$Revision: 176729 $
#$URL: svn://www.crystallography.net/cod/cif/1/01/10/1011038.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_1011038
loop_
_publ_author_name
'Alsen, N'
_publ_section_title
;
Roentgenographische Untersuchungen der Kristallstrukturen von
Magnetkies, Breithauptit, Pentlandit, Millerit und verwandten
Verbindungen
;
_journal_coden_ASTM GFSFA4
_journal_name_full
;
Geologiska Foereningens i Stockholm Foerhandlingar
;
_journal_page_first 19
_journal_page_last 73
_journal_volume 47
_journal_year 1925
_chemical_compound_source 'from Wissen, river Sieg, Germany'
_chemical_formula_structural 'Ni S'
_chemical_formula_sum 'Ni S'
_chemical_name_mineral Millerite
_chemical_name_systematic 'Nickel sulfide'
_space_group_IT_number 160
_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 116.6
_cell_angle_beta 116.6
_cell_angle_gamma 116.6
_cell_formula_units_Z 3
_cell_length_a 5.64
_cell_length_b 5.64
_cell_length_c 5.64
_cell_volume 84.0
_exptl_crystal_density_meas 5.3
_cod_original_sg_symbol_H-M 'R 3 m R'
_cod_database_code 1011038
loop_
_symmetry_equiv_pos_as_xyz
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
Ni1 Ni2+ 3 b 0. 0.33 0. 1. 0 d
S1 S2- 3 b 0.7 0.7 0.43 1. 0 d
loop_
_atom_type_symbol
_atom_type_oxidation_number
Ni2+ 2.000
S2- -2.000
|
1011039.cif | #------------------------------------------------------------------------------
#$Date: 2016-02-07 20:15:22 +0200 (Sun, 07 Feb 2016) $
#$Revision: 176254 $
#$URL: svn://www.crystallography.net/cod/cif/1/01/10/1011039.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_1011039
loop_
_publ_author_name
'Takan\'e, Katsutashi'
_publ_section_title
;
Crystal Structure of Enargite (Cu~3~AsS~4~)
;
_journal_coden_ASTM PIATA8
_journal_issue 9
_journal_name_full 'Proceedings of the Imperial Academy (Tokyo)'
_journal_page_first 524
_journal_page_last 527
_journal_paper_doi 10.2183/pjab1912.9.524
_journal_volume 9
_journal_year 1933
_chemical_formula_structural 'Cu3 (As S4)'
_chemical_formula_sum 'As Cu3 S4'
_chemical_name_mineral Enargite
_chemical_name_systematic 'Tricopper tetrathioarsenate'
_space_group_IT_number 58
_symmetry_cell_setting orthorhombic
_symmetry_Int_Tables_number 58
_symmetry_space_group_name_Hall '-P 2 2n'
_symmetry_space_group_name_H-M 'P n n m'
_cell_angle_alpha 90
_cell_angle_beta 90
_cell_angle_gamma 90
_cell_formula_units_Z 1
_cell_length_a 6.403(50)
_cell_length_b 6.162(30)
_cell_length_c 3.687(30)
_cell_volume 145.5
_cod_database_code 1011039
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
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_symmetry_multiplicity
_atom_site_Wyckoff_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+ 4 g 0.106 0.228 0. 0.75 0 d
As1 As5+ 4 g 0.106 0.228 0. 0.25 0 d
S1 S2- 4 g 0.764 0.3 0. 1. 0 d
loop_
_atom_type_symbol
_atom_type_oxidation_number
Cu1+ 1.000
As5+ 5.000
S2- -2.000
|
1011040.cif | #------------------------------------------------------------------------------
#$Date: 2023-03-26 11:09:57 +0300 (Sun, 26 Mar 2023) $
#$Revision: 282068 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/01/10/1011040.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_1011040
loop_
_publ_author_name
'Kokkoros, P.'
_publ_section_title
;
Ueber die Struktur des Durangit NaAlF(AsO~4~)
;
_journal_coden_ASTM ZEKGAX
_journal_issue 1-6
_journal_name_full
;
Zeitschrift f\"ur Kristallographie - Crystalline Materials
;
_journal_page_first 38
_journal_page_last 49
_journal_paper_doi 10.1524/zkri.1938.99.1.38
_journal_volume 99
_journal_year 1938
_chemical_compound_source 'from Durango, Mexico'
_chemical_formula_structural 'Na Al F As O4'
_chemical_formula_sum 'Al As F Na O4'
_chemical_name_mineral Durangite
_chemical_name_systematic 'Aluminium sodium arsenate fluoride'
_space_group_IT_number 15
_symmetry_cell_setting monoclinic
_symmetry_Int_Tables_number 15
_symmetry_space_group_name_Hall '-C 2yc'
_symmetry_space_group_name_H-M 'C 1 2/c 1'
_cell_angle_alpha 90
_cell_angle_beta 115.22
_cell_angle_gamma 90
_cell_formula_units_Z 4
_cell_length_a 6.53(1)
_cell_length_b 8.46(1)
_cell_length_c 7.00(2)
_cell_volume 349.8
_database_code_amcsd 0010570
_exptl_crystal_density_diffrn 3.947
_cod_database_code 1011040
loop_
_space_group_symop_operation_xyz
x,y,z
-x,y,1/2-z
-x,-y,-z
x,-y,1/2+z
1/2+x,1/2+y,z
1/2-x,1/2+y,1/2-z
1/2-x,1/2-y,-z
1/2+x,1/2-y,1/2+z
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_symmetry_multiplicity
_atom_site_Wyckoff_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
_atom_site_attached_hydrogens
_atom_site_calc_flag
As1 As5+ 4 e 0. 0.317 0.25 1. 0 d
Al1 Al3+ 4 a 0. 0. 0. 1. 0 d
Na1 Na1+ 4 e 0. 0.667 0.25 1. 0 d
F1 F1- 4 e 0. 0.944 0.25 1. 0 d
O1 O2- 8 f 0.208 0.433 0.417 1. 0 d
O2 O2- 8 f 0.092 0.211 0.097 1. 0 d
loop_
_atom_type_symbol
_atom_type_oxidation_number
As5+ 5.000
Al3+ 3.000
Na1+ 1.000
F1- -1.000
O2- -2.000
loop_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 AMCSD 0010570
|
1011041.cif | #------------------------------------------------------------------------------
#$Date: 2023-11-10 21:01:58 +0200 (Fri, 10 Nov 2023) $
#$Revision: 287518 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/01/10/1011041.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_1011041
loop_
_publ_author_name
'Anspach, H'
_publ_section_title 'Die Struktur des Mn-Leonit'
_journal_coden_ASTM ZEKGAX
_journal_name_full
;
Zeitschrift fuer Kristallographie, Kristallgeometrie, Kristallphysik,
Kristallchemie (-144,1977)
;
_journal_page_first 39
_journal_page_last 77
_journal_volume 101
_journal_year 1939
_chemical_compound_source 'containing) - synthetic from solution'
_chemical_formula_structural 'K2 Mn (S O4)2 (H2 O)4'
_chemical_formula_sum 'H8 K2 Mn O12 S2'
_chemical_name_mineral 'Leonite (Mn)'
_chemical_name_systematic 'Dipotassium manganese sulfate tetrahydrate'
_space_group_IT_number 12
_symmetry_cell_setting monoclinic
_symmetry_Int_Tables_number 12
_symmetry_space_group_name_Hall '-C 2y'
_symmetry_space_group_name_H-M 'C 1 2/m 1'
_cell_angle_alpha 90
_cell_angle_beta 85
_cell_angle_gamma 90
_cell_formula_units_Z 4
_cell_length_a 11.986
_cell_length_b 9.57
_cell_length_c 9.95
_cell_volume 1137.0
_exptl_crystal_density_meas 2.31(0)
_cod_database_code 1011041
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
Mn1 Mn2+ 2 a 0. 0. 0. 1. 0 d
Mn2 Mn2+ 2 d 0. 0.5 0.5 1. 0 d
K1 K1+ 4 i 0.306 0. 0.075 1. 0 d
K2 K1+ 4 i 0.18 0. 0.6 1. 0 d
S1 S6+ 8 j 0.166 0.25 0.25 1. 0 d
O1 O2- 8 j 0.166 0.34 0.125 1. 0 d
O2 O2- 8 j 0.166 0.34 0.375 1. 0 d
O3 O2- 8 j 0.063 0.16 0.27 1. 0 d
O4 O2- 8 j 0.284 0.16 0.25 1. 0 d
O5 O2- 8 j 0.104 0.2 -0.028 1. 2 d
O6 O2- 8 j 0.415 0.2 0.445 1. 2 d
loop_
_atom_type_symbol
_atom_type_oxidation_number
Mn2+ 2.000
K1+ 1.000
S6+ 6.000
O2- -2.000
H1+ 1.000
|
1011042.cif | #------------------------------------------------------------------------------
#$Date: 2015-01-27 21:58:39 +0200 (Tue, 27 Jan 2015) $
#$Revision: 130149 $
#$URL: svn://www.crystallography.net/cod/cif/1/01/10/1011042.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_1011042
loop_
_publ_author_name
'Buerger, M J'
_publ_section_title
;
The Crystal Structure of Gudmundite (Fe Sb S) and its Bearing on the
Existence Field of the Arsenopyrite Structural Type
;
_journal_coden_ASTM ZEKGAX
_journal_name_full
;
Zeitschrift fuer Kristallographie, Kristallgeometrie, Kristallphysik,
Kristallchemie (-144,1977)
;
_journal_page_first 290
_journal_page_last 316
_journal_volume 101
_journal_year 1939
_chemical_compound_source 'from Gudmundstorp, Sweden'
_chemical_formula_structural 'Fe Sb S'
_chemical_formula_sum 'Fe S Sb'
_chemical_name_mineral Gudmundite
_chemical_name_systematic 'Iron antimony sulfide (1/1/1)'
_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 67.87
_cell_angle_gamma 90
_cell_formula_units_Z 4
_cell_length_a 6.02
_cell_length_b 5.93
_cell_length_c 6.02
_cell_volume 199.1
_cod_database_code 1011042
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
Fe1 Fe0 4 e -0.3 0.015 0.3 1. 0 d
Sb1 Sb0 4 e 0.148 0.13 0.132 1. 0 d
S1 S0 4 e -0.355 0.144 0.667 1. 0 d
loop_
_atom_type_symbol
_atom_type_oxidation_number
Fe0 0.000
Sb0 0.000
S0 0.000
|
1011043.cif | #------------------------------------------------------------------------------
#$Date: 2015-01-27 21:58:39 +0200 (Tue, 27 Jan 2015) $
#$Revision: 130149 $
#$URL: svn://www.crystallography.net/cod/cif/1/01/10/1011043.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_1011043
loop_
_publ_author_name
'Wooster, N'
_publ_section_title
;
The crystal structure of Molybdenum Trioxide Mo O3
;
_journal_coden_ASTM ZEKGAX
_journal_name_full
;
Zeitschrift fuer Kristallographie, Kristallgeometrie, Kristallphysik,
Kristallchemie (-144,1977)
;
_journal_page_first 504
_journal_page_last 512
_journal_volume 80
_journal_year 1931
_chemical_formula_structural 'Mo O3'
_chemical_formula_sum 'Mo O3'
_chemical_name_mineral Molybdite
_chemical_name_systematic 'Molybdenum oxide'
_space_group_IT_number 62
_symmetry_cell_setting orthorhombic
_symmetry_Int_Tables_number 62
_symmetry_space_group_name_Hall '-P 2c 2ab'
_symmetry_space_group_name_H-M 'P b n m'
_cell_angle_alpha 90
_cell_angle_beta 90
_cell_angle_gamma 90
_cell_formula_units_Z 4
_cell_length_a 3.92(4)
_cell_length_b 13.94(10)
_cell_length_c 3.66(2)
_cell_volume 200.0
_exptl_crystal_density_meas 4.7
_cod_database_code 1011043
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
Mo1 Mo6+ 4 c 0.086 0.0986 0.25 1. 0 d
O1 O2- 4 c 0.086 0.25 0.25 1. 0 d
O2 O2- 4 c 0.586 0.0986 0.25 1. 0 d
O3 O2- 4 c 0.086 0.0694 0.75 1. 0 d
loop_
_atom_type_symbol
_atom_type_oxidation_number
Mo6+ 6.000
O2- -2.000
|
1011044.cif | #------------------------------------------------------------------------------
#$Date: 2015-01-27 21:58:39 +0200 (Tue, 27 Jan 2015) $
#$Revision: 130149 $
#$URL: svn://www.crystallography.net/cod/cif/1/01/10/1011044.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_1011044
loop_
_publ_author_name
'Naray-Szabo, S'
_publ_section_title 'The structure of apatite (Ca F) Ca4 (P O4)3'
_journal_coden_ASTM ZEKGAX
_journal_name_full
;
Zeitschrift fuer Kristallographie, Kristallgeometrie, Kristallphysik,
Kristallchemie (-144,1977)
;
_journal_page_first 387
_journal_page_last 398
_journal_volume 75
_journal_year 1930
_chemical_formula_structural 'Ca5 F (P O4)3'
_chemical_formula_sum 'Ca5 F O12 P3'
_chemical_name_mineral Fluorapatite
_chemical_name_systematic 'Calcium fluoride tris(phosphate)'
_space_group_IT_number 176
_symmetry_cell_setting hexagonal
_symmetry_Int_Tables_number 176
_symmetry_space_group_name_Hall '-P 6c'
_symmetry_space_group_name_H-M 'P 63/m'
_cell_angle_alpha 90
_cell_angle_beta 90
_cell_angle_gamma 120
_cell_formula_units_Z 2
_cell_length_a 9.37(1)
_cell_length_b 9.37(1)
_cell_length_c 6.88(1)
_cell_volume 523.1
_cod_database_code 1011044
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
-y,x-y,z
y-x,-x,z
-x,-y,1/2+z
y,y-x,1/2+z
x-y,x,1/2+z
-x,-y,-z
y,y-x,-z
x-y,x,-z
x,y,1/2-z
-y,x-y,1/2-z
y-x,-x,1/2-z
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_symmetry_multiplicity
_atom_site_Wyckoff_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
_atom_site_attached_hydrogens
_atom_site_calc_flag
F1 F1- 2 a 0. 0. 0.25 1. 0 d
Ca1 Ca2+ 4 f 0.3333 0.6667 0. 1. 0 d
Ca2 Ca2+ 6 h 0.25 0. 0.25 1. 0 d
P1 P5+ 6 h 0.416 0.361 0.25 1. 0 d
O1 O2- 6 h 0.333 0.5 0.25 1. 0 d
O2 O2- 6 h 0.6 0.467 0.25 1. 0 d
O3 O2- 12 i 0.333 0.25 0.062 1. 0 d
loop_
_atom_type_symbol
_atom_type_oxidation_number
F1- -1.000
Ca2+ 2.000
P5+ 5.000
O2- -2.000
|
1011045.cif | #------------------------------------------------------------------------------
#$Date: 2016-02-14 16:26:36 +0200 (Sun, 14 Feb 2016) $
#$Revision: 176435 $
#$URL: svn://www.crystallography.net/cod/cif/1/01/10/1011045.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_1011045
loop_
_publ_author_name
'Gruner, W J'
_publ_section_title 'The Crystal Structure of Kaolinite'
_journal_coden_ASTM ZEKGAX
_journal_name_full
;
Zeitschrift fuer Kristallographie, Kristallgeometrie, Kristallphysik,
Kristallchemie (-144,1977)
;
_journal_page_first 75
_journal_page_last 88
_journal_volume 83
_journal_year 1932
_chemical_compound_source 'from Brooklyn, New York'
_chemical_formula_structural 'Al2 Si2 O5 (O H)4'
_chemical_formula_sum 'Al2 H4 O9 Si2'
_chemical_name_mineral 'Kaolinite 2M'
_chemical_name_systematic 'Aluminium silicate hydroxide *'
_space_group_IT_number 9
_symmetry_cell_setting monoclinic
_symmetry_Int_Tables_number 9
_symmetry_space_group_name_Hall 'C -2yc'
_symmetry_space_group_name_H-M 'C 1 c 1'
_cell_angle_alpha 90
_cell_angle_beta 100.2
_cell_angle_gamma 90
_cell_formula_units_Z 4
_cell_length_a 5.148
_cell_length_b 8.92
_cell_length_c 14.535
_cell_volume 656.9
_exptl_crystal_density_meas 2.6
_cod_original_formula_sum 'H4 Al2 O9 Si2'
_cod_database_code 1011045
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
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_symmetry_multiplicity
_atom_site_Wyckoff_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
_atom_site_attached_hydrogens
_atom_site_calc_flag
Al1 Al3+ 4 a 0.25 -0.167 0. 1. 0 d
Al2 Al3+ 4 a 0.25 0.167 0. 1. 0 d
Si1 Si4+ 4 a 0.008 0.5 0.188 1. 0 d
Si2 Si4+ 4 a 0.008 0.167 0.188 1. 0 d
O1 O2- 4 a -0.046 0.5 0.076 1. 0 d
O2 O2- 4 a -0.046 0.167 0.076 1. 0 d
O3 O2- 4 a -0.046 -0.167 0.076 1. 1 d
O4 O2- 4 a 0.033 0.333 0.229 1. 0 d
O5 O2- 4 a 0.283 -0.417 0.229 1. 0 d
O6 O2- 4 a 0.283 0.083 0.229 1. 0 d
O7 O2- 4 a 0.046 0. 0.424 1. 1 d
O8 O2- 4 a -0.454 0.167 0.424 1. 1 d
O9 O2- 4 a 0.046 0.333 0.424 1. 1 d
loop_
_atom_type_symbol
_atom_type_oxidation_number
Al3+ 3.000
Si4+ 4.000
O2- -2.000
H1+ 1.000
|
1011046.cif | #------------------------------------------------------------------------------
#$Date: 2016-02-18 17:37:37 +0200 (Thu, 18 Feb 2016) $
#$Revision: 176729 $
#$URL: svn://www.crystallography.net/cod/cif/1/01/10/1011046.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_1011046
loop_
_publ_author_name
'Nieuwenkamp, W'
'Bijvoet, J M'
_publ_section_title
;
Die Kristallstruktur von Bleifluochlorid Pb F Cl
;
_journal_coden_ASTM ZEKGAX
_journal_name_full
;
Zeitschrift fuer Kristallographie, Kristallgeometrie, Kristallphysik,
Kristallchemie (-144,1977)
;
_journal_page_first 469
_journal_page_last 473
_journal_volume 81
_journal_year 1932
_chemical_compound_source synthetic
_chemical_formula_structural 'Pb Cl F'
_chemical_formula_sum 'Cl F Pb'
_chemical_name_mineral Matlockite
_chemical_name_systematic 'Lead chloride fluoride'
_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 4.09(1)
_cell_length_b 4.09(1)
_cell_length_c 7.21(2)
_cell_volume 120.6
_exptl_crystal_density_meas 7.05
_cod_original_sg_symbol_H-M 'P 4/n m m S'
_cod_database_code 1011046
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 0.205(3) 1. 0 d
Cl1 Cl1- 2 c 0. 0.5 0.65(1) 1. 0 d
F1 F1- 2 a 0.5 0.5 0. 1. 0 d
loop_
_atom_type_symbol
_atom_type_oxidation_number
Pb2+ 2.000
Cl1- -1.000
F1- -1.000
|
1011047.cif | #------------------------------------------------------------------------------
#$Date: 2015-01-27 21:58:39 +0200 (Tue, 27 Jan 2015) $
#$Revision: 130149 $
#$URL: svn://www.crystallography.net/cod/cif/1/01/10/1011047.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_1011047
loop_
_publ_author_name
'Warren, B E'
'Biscoe, J'
_publ_section_title
;
The Crystal Structure of monoclinic pyroxenes
;
_journal_coden_ASTM ZEKGAX
_journal_name_full
;
Zeitschrift fuer Kristallographie, Kristallgeometrie, Kristallphysik,
Kristallchemie (-144,1977)
;
_journal_page_first 391
_journal_page_last 401
_journal_volume 80
_journal_year 1931
_chemical_formula_structural 'Ca Mg (Si O3)2'
_chemical_formula_sum 'Ca Mg O6 Si2'
_chemical_name_mineral Diopside
_chemical_name_systematic 'Calcium magnesium catena-silicate'
_space_group_IT_number 15
_symmetry_cell_setting monoclinic
_symmetry_Int_Tables_number 15
_symmetry_space_group_name_Hall '-C 2yc'
_symmetry_space_group_name_H-M 'C 1 2/c 1'
_cell_angle_alpha 90
_cell_angle_beta 74.17
_cell_angle_gamma 90
_cell_formula_units_Z 4
_cell_length_a 9.71
_cell_length_b 8.89
_cell_length_c 5.24
_cell_volume 435.2
_cod_database_code 1011047
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
-x,y,1/2-z
-x,-y,-z
x,-y,1/2+z
1/2+x,1/2+y,z
1/2-x,1/2+y,1/2-z
1/2-x,1/2-y,-z
1/2+x,1/2-y,1/2+z
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_symmetry_multiplicity
_atom_site_Wyckoff_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
_atom_site_attached_hydrogens
_atom_site_calc_flag
Ca1 Ca2+ 4 e 0. -0.31 0.25 1. 0 d
Mg1 Mg2+ 4 e 0. 0.08 0.25 1. 0 d
Si1 Si4+ 8 f 0.21 0.41 0.24 1. 0 d
O1 O2- 8 f 0.38 0.4 0.14 1. 0 d
O2 O2- 8 f 0.14 0.25 0.32 1. 0 d
O3 O2- 8 f 0.16 0.48 0. 1. 0 d
loop_
_atom_type_symbol
_atom_type_oxidation_number
Ca2+ 2.000
Mg2+ 2.000
Si4+ 4.000
O2- -2.000
|
1011048.cif | #------------------------------------------------------------------------------
#$Date: 2015-01-27 21:58:39 +0200 (Tue, 27 Jan 2015) $
#$Revision: 130149 $
#$URL: svn://www.crystallography.net/cod/cif/1/01/10/1011048.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_1011048
loop_
_publ_author_name
'Dunbar, C'
'Machatschki, F'
_publ_section_title 'The Structure of Danburite, Ca B2 Si2 O8'
_journal_coden_ASTM ZEKGAX
_journal_name_full
;
Zeitschrift fuer Kristallographie, Kristallgeometrie, Kristallphysik,
Kristallchemie (-144,1977)
;
_journal_page_first 133
_journal_page_last 145
_journal_volume 76
_journal_year 1931
_chemical_compound_source 'from Norway'
_chemical_formula_structural 'Ca B2 Si2 O8'
_chemical_formula_sum 'B2 Ca O8 Si2'
_chemical_name_mineral Danburite
_chemical_name_systematic 'Calcium borosilicate *'
_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 8.75
_cell_length_b 8.01
_cell_length_c 7.72
_cell_volume 541.1
_cod_database_code 1011048
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
Ca1 Ca2+ 4 c 0.438 -0.125 0.25 1. 0 d
Si1 Si4+ 8 d 0.188 0.058 -0.063 1. 0 d
O1 O2- 8 d 0.1 0.2 0. 1. 0 d
O2 O2- 8 d 0.375 0.139 -0.028 1. 0 d
O3 O2- 8 d 0.188 -0.083 0.083 1. 0 d
O4 O2- 4 c 0.188 0. -0.25 1. 0 d
O5 O2- 4 c -0.063 0.25 -0.25 1. 0 d
B1 B3+ 8 d -0.063 0.188 -0.125 1. 0 d
loop_
_atom_type_symbol
_atom_type_oxidation_number
Ca2+ 2.000
Si4+ 4.000
O2- -2.000
B3+ 3.000
|
1011049.cif | #------------------------------------------------------------------------------
#$Date: 2022-09-26 00:53:31 +0300 (Mon, 26 Sep 2022) $
#$Revision: 278160 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/01/10/1011049.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_1011049
loop_
_publ_author_name
'Jackson, W. W.'
'West, J.'
_publ_section_title
;
The crystal structure of Muscovite - KAl~2~(AlSi~3~)O~10~(OH)~2~
;
_journal_coden_ASTM ZKKKAJ
_journal_name_full
;
Zeitschrift f\"ur Kristallographie, Kristallgeometrie, Kristallphysik,
Kristallchemie
;
_journal_page_first 211
_journal_page_last 227
_journal_paper_doi 10.1524/zkri.1931.76.1.211
_journal_volume 76
_journal_year 1931
_chemical_compound_source 'from Hundholmen, Nordland, Norway'
_chemical_formula_structural 'K Al2 (Si3 Al) O10 (O H)2'
_chemical_formula_sum 'Al3 H2 K O12 Si3'
_chemical_name_mineral 'Muscovite 2M1'
_chemical_name_systematic 'Potassium aluminium silicate hydroxide *'
_space_group_IT_number 15
_symmetry_cell_setting monoclinic
_symmetry_Int_Tables_number 15
_symmetry_space_group_name_Hall '-C 2yc'
_symmetry_space_group_name_H-M 'C 1 2/c 1'
_cell_angle_alpha 90
_cell_angle_beta 95.5
_cell_angle_gamma 90
_cell_formula_units_Z 4
_cell_length_a 5.18
_cell_length_b 9.02
_cell_length_c 20.03999
_cell_volume 932.0
_exptl_crystal_density_meas 2.8
_cod_original_formula_sum 'H2 Al3 K O12 Si3'
_cod_database_code 1011049
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
-x,y,1/2-z
-x,-y,-z
x,-y,1/2+z
1/2+x,1/2+y,z
1/2-x,1/2+y,1/2-z
1/2-x,1/2-y,-z
1/2+x,1/2-y,1/2+z
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_symmetry_multiplicity
_atom_site_Wyckoff_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
_atom_site_attached_hydrogens
_atom_site_calc_flag
Si1 Si4+ 8 f 0.033 0.417 0.135 0.75 0 d
Si2 Si4+ 8 f 0.033 0.25 0.135 0.75 0 d
Al1 Al3+ 8 f 0.033 0.417 0.135 0.25 0 d
Al2 Al3+ 8 f 0.033 0.25 0.135 0.25 0 d
Al3 Al3+ 8 f 0.25 0.083 0. 1. 0 d
K1 K1+ 4 e 0. 0.083 0.25 1. 0 d
O1 O2- 8 f 0.063 0.083 0.056 1. 1 d
O2 O2- 8 f 0.063 0.417 0.056 1. 0 d
O3 O2- 8 f 0.063 0.25 0.056 1. 0 d
O4 O2- 8 f 0.478 0.083 0.164 1. 0 d
O5 O2- 8 f 0.228 0.167 0.164 1. 0 d
O6 O2- 8 f 0.228 0.333 0.164 1. 0 d
H1 H1+ 8 ? -1. -1. -1. 1. 0 dum
loop_
_atom_type_symbol
_atom_type_oxidation_number
Si4+ 4.000
Al3+ 3.000
K1+ 1.000
O2- -2.000
H1+ 1.000
loop_
_cod_changelog_entry_id
_cod_changelog_entry_author
_cod_changelog_entry_date
_cod_changelog_entry_text
1 'Vaitkus, Antanas' 2022-09-26T00:50:00+03:00
;
Updated bibliographic information.
;
|
1011050.cif | #------------------------------------------------------------------------------
#$Date: 2015-01-27 21:58:39 +0200 (Tue, 27 Jan 2015) $
#$Revision: 130149 $
#$URL: svn://www.crystallography.net/cod/cif/1/01/10/1011050.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_1011050
loop_
_publ_author_name
'Aminoff, G'
_publ_section_title 'Ueber die Kristallstruktur von Ag I.'
_journal_coden_ASTM ZEKGAX
_journal_name_full
;
Zeitschrift fuer Kristallographie, Kristallgeometrie, Kristallphysik,
Kristallchemie (-144,1977)
;
_journal_page_first 180
_journal_page_last 185
_journal_volume 57
_journal_year 1922
_chemical_compound_source synthetic
_chemical_formula_structural 'Ag I'
_chemical_formula_sum 'Ag I'
_chemical_name_mineral Iodargyrite
_chemical_name_systematic 'Silver iodine'
_space_group_IT_number 186
_symmetry_cell_setting hexagonal
_symmetry_Int_Tables_number 186
_symmetry_space_group_name_Hall 'P 6c -2c'
_symmetry_space_group_name_H-M 'P 63 m c'
_cell_angle_alpha 90
_cell_angle_beta 90
_cell_angle_gamma 120
_cell_formula_units_Z 2
_cell_length_a 4.58
_cell_length_b 4.58
_cell_length_c 7.51
_cell_volume 136.4
_exptl_crystal_density_meas 5.67
_cod_database_code 1011050
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
Ag1 Ag1+ 2 b 0.3333 0.6667 0. 1. 0 d
I1 I1- 2 b 0.3333 0.6667 0.375 1. 0 d
loop_
_atom_type_symbol
_atom_type_oxidation_number
Ag1+ 1.000
I1- -1.000
|
1011051.cif | #------------------------------------------------------------------------------
#$Date: 2017-10-16 01:16:12 +0300 (Mon, 16 Oct 2017) $
#$Revision: 202026 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/01/10/1011051.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_1011051
loop_
_publ_author_name
'Scherrer, P'
_publ_section_title 'Das Raumgitter des Kadmiumoxyds.'
_journal_coden_ASTM ZEKGAX
_journal_name_full
;
Zeitschrift fuer Kristallographie, Kristallgeometrie, Kristallphysik,
Kristallchemie (-144,1977)
;
_journal_page_first 186
_journal_page_last 189
_journal_volume 57
_journal_year 1922
_chemical_compound_source synthetic
_chemical_formula_structural 'Cd O'
_chemical_formula_sum 'Cd O'
_chemical_name_mineral Monteponite
_chemical_name_systematic 'Cadmium 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 4.73
_cell_length_b 4.73
_cell_length_c 4.73
_cell_volume 105.8
_exptl_crystal_density_meas 8.15
_cod_database_code 1011051
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
y,z,x
z,x,y
x,z,y
y,x,z
z,y,x
x,-y,-z
y,-z,-x
z,-x,-y
x,-z,-y
y,-x,-z
z,-y,-x
-x,y,-z
-y,z,-x
-z,x,-y
-x,z,-y
-y,x,-z
-z,y,-x
-x,-y,z
-y,-z,x
-z,-x,y
-x,-z,y
-y,-x,z
-z,-y,x
-x,-y,-z
-y,-z,-x
-z,-x,-y
-x,-z,-y
-y,-x,-z
-z,-y,-x
-x,y,z
-y,z,x
-z,x,y
-x,z,y
-y,x,z
-z,y,x
x,-y,z
y,-z,x
z,-x,y
x,-z,y
y,-x,z
z,-y,x
x,y,-z
y,z,-x
z,x,-y
x,z,-y
y,x,-z
z,y,-x
x,1/2+y,1/2+z
1/2+x,y,1/2+z
1/2+x,1/2+y,z
y,1/2+z,1/2+x
1/2+y,z,1/2+x
1/2+y,1/2+z,x
z,1/2+x,1/2+y
1/2+z,x,1/2+y
1/2+z,1/2+x,y
x,1/2+z,1/2+y
1/2+x,z,1/2+y
1/2+x,1/2+z,y
y,1/2+x,1/2+z
1/2+y,x,1/2+z
1/2+y,1/2+x,z
z,1/2+y,1/2+x
1/2+z,y,1/2+x
1/2+z,1/2+y,x
x,1/2-y,1/2-z
1/2+x,-y,1/2-z
1/2+x,1/2-y,-z
y,1/2-z,1/2-x
1/2+y,-z,1/2-x
1/2+y,1/2-z,-x
z,1/2-x,1/2-y
1/2+z,-x,1/2-y
1/2+z,1/2-x,-y
x,1/2-z,1/2-y
1/2+x,-z,1/2-y
1/2+x,1/2-z,-y
y,1/2-x,1/2-z
1/2+y,-x,1/2-z
1/2+y,1/2-x,-z
z,1/2-y,1/2-x
1/2+z,-y,1/2-x
1/2+z,1/2-y,-x
-x,1/2+y,1/2-z
1/2-x,y,1/2-z
1/2-x,1/2+y,-z
-y,1/2+z,1/2-x
1/2-y,z,1/2-x
1/2-y,1/2+z,-x
-z,1/2+x,1/2-y
1/2-z,x,1/2-y
1/2-z,1/2+x,-y
-x,1/2+z,1/2-y
1/2-x,z,1/2-y
1/2-x,1/2+z,-y
-y,1/2+x,1/2-z
1/2-y,x,1/2-z
1/2-y,1/2+x,-z
-z,1/2+y,1/2-x
1/2-z,y,1/2-x
1/2-z,1/2+y,-x
-x,1/2-y,1/2+z
1/2-x,-y,1/2+z
1/2-x,1/2-y,z
-y,1/2-z,1/2+x
1/2-y,-z,1/2+x
1/2-y,1/2-z,x
-z,1/2-x,1/2+y
1/2-z,-x,1/2+y
1/2-z,1/2-x,y
-x,1/2-z,1/2+y
1/2-x,-z,1/2+y
1/2-x,1/2-z,y
-y,1/2-x,1/2+z
1/2-y,-x,1/2+z
1/2-y,1/2-x,z
-z,1/2-y,1/2+x
1/2-z,-y,1/2+x
1/2-z,1/2-y,x
-x,1/2-y,1/2-z
1/2-x,-y,1/2-z
1/2-x,1/2-y,-z
-y,1/2-z,1/2-x
1/2-y,-z,1/2-x
1/2-y,1/2-z,-x
-z,1/2-x,1/2-y
1/2-z,-x,1/2-y
1/2-z,1/2-x,-y
-x,1/2-z,1/2-y
1/2-x,-z,1/2-y
1/2-x,1/2-z,-y
-y,1/2-x,1/2-z
1/2-y,-x,1/2-z
1/2-y,1/2-x,-z
-z,1/2-y,1/2-x
1/2-z,-y,1/2-x
1/2-z,1/2-y,-x
-x,1/2+y,1/2+z
1/2-x,y,1/2+z
1/2-x,1/2+y,z
-y,1/2+z,1/2+x
1/2-y,z,1/2+x
1/2-y,1/2+z,x
-z,1/2+x,1/2+y
1/2-z,x,1/2+y
1/2-z,1/2+x,y
-x,1/2+z,1/2+y
1/2-x,z,1/2+y
1/2-x,1/2+z,y
-y,1/2+x,1/2+z
1/2-y,x,1/2+z
1/2-y,1/2+x,z
-z,1/2+y,1/2+x
1/2-z,y,1/2+x
1/2-z,1/2+y,x
x,1/2-y,1/2+z
1/2+x,-y,1/2+z
1/2+x,1/2-y,z
y,1/2-z,1/2+x
1/2+y,-z,1/2+x
1/2+y,1/2-z,x
z,1/2-x,1/2+y
1/2+z,-x,1/2+y
1/2+z,1/2-x,y
x,1/2-z,1/2+y
1/2+x,-z,1/2+y
1/2+x,1/2-z,y
y,1/2-x,1/2+z
1/2+y,-x,1/2+z
1/2+y,1/2-x,z
z,1/2-y,1/2+x
1/2+z,-y,1/2+x
1/2+z,1/2-y,x
x,1/2+y,1/2-z
1/2+x,y,1/2-z
1/2+x,1/2+y,-z
y,1/2+z,1/2-x
1/2+y,z,1/2-x
1/2+y,1/2+z,-x
z,1/2+x,1/2-y
1/2+z,x,1/2-y
1/2+z,1/2+x,-y
x,1/2+z,1/2-y
1/2+x,z,1/2-y
1/2+x,1/2+z,-y
y,1/2+x,1/2-z
1/2+y,x,1/2-z
1/2+y,1/2+x,-z
z,1/2+y,1/2-x
1/2+z,y,1/2-x
1/2+z,1/2+y,-x
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_symmetry_multiplicity
_atom_site_Wyckoff_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
_atom_site_attached_hydrogens
_atom_site_calc_flag
Cd1 Cd2+ 4 a 0. 0. 0. 1. 0 d
O1 O2- 4 b 0.5 0.5 0.5 1. 0 d
loop_
_atom_type_symbol
_atom_type_oxidation_number
Cd2+ 2.000
O2- -2.000
loop_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 ChemSpider 8373197
2 AMCSD 0017952
|
1011052.cif | #------------------------------------------------------------------------------
#$Date: 2015-01-27 21:58:39 +0200 (Tue, 27 Jan 2015) $
#$Revision: 130149 $
#$URL: svn://www.crystallography.net/cod/cif/1/01/10/1011052.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_1011052
loop_
_publ_author_name
'Aminoff, G'
_publ_section_title
;
Untersuchungen ueber die Kristallstrukturen von Wurtzit und
Rotnickelkies.
;
_journal_coden_ASTM ZEKGAX
_journal_name_full
;
Zeitschrift fuer Kristallographie, Kristallgeometrie, Kristallphysik,
Kristallchemie (-144,1977)
;
_journal_page_first 203
_journal_page_last 219
_journal_volume 58
_journal_year 1923
_chemical_compound_source 'from Eisleben, Germany'
_chemical_formula_structural 'Ni As'
_chemical_formula_sum 'As Ni'
_chemical_name_mineral Nickeline
_chemical_name_systematic 'Nickel arsenide (1/1)'
_space_group_IT_number 194
_symmetry_cell_setting hexagonal
_symmetry_Int_Tables_number 194
_symmetry_space_group_name_Hall '-P 6c 2c'
_symmetry_space_group_name_H-M 'P 63/m m c'
_cell_angle_alpha 90
_cell_angle_beta 90
_cell_angle_gamma 120
_cell_formula_units_Z 2
_cell_length_a 3.57
_cell_length_b 3.57
_cell_length_c 5.1
_cell_volume 56.3
_cod_database_code 1011052
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
Ni1 Ni0 2 a 0. 0. 0. 1. 0 d
As1 As0 2 c 0.3333 0.6667 0.25 1. 0 d
loop_
_atom_type_symbol
_atom_type_oxidation_number
Ni0 0.000
As0 0.000
|
1011053.cif | #------------------------------------------------------------------------------
#$Date: 2022-09-25 22:10:12 +0300 (Sun, 25 Sep 2022) $
#$Revision: 278158 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/01/10/1011053.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_1011053
loop_
_publ_author_name
'Ott, H'
_publ_section_title
;
Die Gitterstruktur des Karborunds ( Si C ) I.
;
_journal_coden_ASTM ZEKGAX
_journal_name_full
;
Zeitschrift fuer Kristallographie, Kristallgeometrie, Kristallphysik,
Kristallchemie (-144,1977)
;
_journal_page_first 515
_journal_page_last 531
_journal_volume 61
_journal_year 1925
_chemical_formula_structural 'Si C'
_chemical_formula_sum 'C Si'
_chemical_name_mineral 'Moissanite 6H'
_chemical_name_systematic 'Silicon carbide - II.'
_space_group_IT_number 173
_symmetry_cell_setting hexagonal
_symmetry_Int_Tables_number 173
_symmetry_space_group_name_Hall 'P 6c'
_symmetry_space_group_name_H-M 'P 63'
_cell_angle_alpha 90
_cell_angle_beta 90
_cell_angle_gamma 120
_cell_formula_units_Z 6
_cell_length_a 3.095
_cell_length_b 3.095
_cell_length_c 15.17
_cell_volume 125.8
_exptl_crystal_density_meas 3.12
_cod_original_formula_sum 'Si C'
_cod_database_code 1011053
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
-y,x-y,z
y-x,-x,z
-x,-y,1/2+z
y,y-x,1/2+z
x-y,x,1/2+z
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_symmetry_multiplicity
_atom_site_Wyckoff_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
_atom_site_attached_hydrogens
_atom_site_calc_flag
C1 C4- 2 a 0. 0. 0. 1. 0 d
C2 C4- 2 b 0.3333 0.6667 0.1667 1. 0 d
C3 C4- 2 b 0.3333 0.6667 0.8333 1. 0 d
Si1 Si4+ 2 a 0. 0. 0.125 1. 0 d
Si2 Si4+ 2 b 0.3333 0.6667 0.2917 1. 0 d
Si3 Si4+ 2 b 0.3333 0.6667 0.9583 1. 0 d
loop_
_atom_type_symbol
_atom_type_oxidation_number
C4- -4.000
Si4+ 4.000
|
1011054.cif | #------------------------------------------------------------------------------
#$Date: 2017-09-01 20:47:55 +0300 (Fri, 01 Sep 2017) $
#$Revision: 200075 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/01/10/1011054.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_1011054
loop_
_publ_author_name
'Ulrich, F.'
'Zachariasen, W.'
_publ_section_title
;
XIV. \"Uber die Kristallstruktur des \a- und \b-CdS, sowie des Wurtzits
;
_journal_coden_ASTM ZEKGAX
_journal_issue 1-6
_journal_name_full
;
Zeitschrift fuer Kristallographie, Kristallgeometrie, Kristallphysik,
Kristallchemie (-144,1977)
;
_journal_page_first 260
_journal_page_last 273
_journal_paper_doi 10.1524/zkri.1925.62.1.260
_journal_volume 62
_journal_year 1925
_chemical_compound_source synthetic
_chemical_formula_structural 'Cd S'
_chemical_formula_sum 'Cd S'
_chemical_name_mineral Greenockite
_chemical_name_systematic 'Cadmium sulfide - \a'
_space_group_IT_number 186
_symmetry_cell_setting hexagonal
_symmetry_Int_Tables_number 186
_symmetry_space_group_name_Hall 'P 6c -2c'
_symmetry_space_group_name_H-M 'P 63 m c'
_cell_angle_alpha 90
_cell_angle_beta 90
_cell_angle_gamma 120
_cell_formula_units_Z 2
_cell_length_a 4.15
_cell_length_b 4.15
_cell_length_c 6.737
_cell_volume 100.5
_exptl_crystal_density_meas 4.82
_cod_database_code 1011054
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
Cd1 Cd2+ 2 b 0.3333 0.6667 0. 1. 0 d
S1 S2- 2 b 0.3333 0.6667 0.375 1. 0 d
loop_
_atom_type_symbol
_atom_type_oxidation_number
Cd2+ 2.000
S2- -2.000
|
1011055.cif | #------------------------------------------------------------------------------
#$Date: 2015-01-27 21:58:39 +0200 (Tue, 27 Jan 2015) $
#$Revision: 130149 $
#$URL: svn://www.crystallography.net/cod/cif/1/01/10/1011055.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_1011055
loop_
_publ_author_name
'Menzer, G'
_publ_section_title 'Die Kristallstruktur von Granat.'
_journal_coden_ASTM ZEKGAX
_journal_name_full
;
Zeitschrift fuer Kristallographie, Kristallgeometrie, Kristallphysik,
Kristallchemie (-144,1977)
;
_journal_page_first 157
_journal_page_last 158
_journal_volume 63
_journal_year 1926
_chemical_compound_source 'from Xalostoc, Mexico'
_chemical_formula_structural 'Ca3 Al2 (Si O4)3'
_chemical_formula_sum 'Al2 Ca3 O12 Si3'
_chemical_name_mineral Grossular
_chemical_name_systematic 'Tricalcium dialuminium silicate'
_space_group_IT_number 230
_symmetry_cell_setting cubic
_symmetry_Int_Tables_number 230
_symmetry_space_group_name_Hall '-I 4bd 2c 3'
_symmetry_space_group_name_H-M 'I a -3 d'
_cell_angle_alpha 90
_cell_angle_beta 90
_cell_angle_gamma 90
_cell_formula_units_Z 8
_cell_length_a 11.82(6)
_cell_length_b 11.82(6)
_cell_length_c 11.82(6)
_cell_volume 1651.4
_exptl_crystal_density_meas 3.65
_cod_database_code 1011055
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
1/2+x,1/2-y,-z
-x,1/2+y,1/2-z
1/2-x,-y,1/2+z
y,z,x
1/2-y,-z,1/2+x
1/2+y,1/2-z,-x
-y,1/2+z,1/2-x
z,x,y
-z,1/2+x,1/2-y
1/2-z,-x,1/2+y
1/2+z,1/2-x,-y
-x,-y,-z
1/2-x,1/2+y,z
x,1/2-y,1/2+z
1/2+x,y,1/2-z
-y,-z,-x
1/2+y,z,1/2-x
1/2-y,1/2+z,x
y,1/2-z,1/2+x
-z,-x,-y
z,1/2-x,1/2+y
1/2+z,x,1/2-y
1/2-z,1/2+x,y
1/4+x,1/4+z,1/4+y
3/4+x,1/4-z,3/4-y
1/4-x,3/4-z,3/4+y
3/4-x,3/4+z,1/4-y
1/4+y,1/4+x,1/4+z
3/4-y,3/4+x,1/4-z
3/4+y,1/4-x,3/4-z
1/4-y,3/4-x,3/4+z
1/4+z,1/4+y,1/4+x
1/4-z,3/4-y,3/4+x
3/4-z,3/4+y,1/4-x
3/4+z,1/4-y,3/4-x
1/4-x,1/4-z,1/4-y
3/4-x,1/4+z,3/4+y
1/4+x,3/4+z,3/4-y
3/4+x,3/4-z,1/4+y
1/4-y,1/4-x,1/4-z
3/4+y,3/4-x,1/4+z
3/4-y,1/4+x,3/4+z
1/4+y,3/4+x,3/4-z
1/4-z,1/4-y,1/4-x
1/4+z,3/4+y,3/4-x
3/4+z,3/4-y,1/4+x
3/4-z,1/4+y,3/4+x
1/2+x,1/2+y,1/2+z
x,-y,1/2-z
1/2-x,y,-z
-x,1/2-y,z
1/2+y,1/2+z,1/2+x
-y,1/2-z,x
y,-z,1/2-x
1/2-y,z,-x
1/2+z,1/2+x,1/2+y
1/2-z,x,-y
-z,1/2-x,y
z,-x,1/2-y
1/2-x,1/2-y,1/2-z
-x,y,1/2+z
1/2+x,-y,z
x,1/2+y,-z
1/2-y,1/2-z,1/2-x
y,1/2+z,-x
-y,z,1/2+x
1/2+y,-z,x
1/2-z,1/2-x,1/2-y
1/2+z,-x,y
z,1/2+x,-y
-z,x,1/2+y
3/4+x,3/4+z,3/4+y
1/4+x,3/4-z,1/4-y
3/4-x,1/4-z,1/4+y
1/4-x,1/4+z,3/4-y
3/4+y,3/4+x,3/4+z
1/4-y,1/4+x,3/4-z
1/4+y,3/4-x,1/4-z
3/4-y,1/4-x,1/4+z
3/4+z,3/4+y,3/4+x
3/4-z,1/4-y,1/4+x
1/4-z,1/4+y,3/4-x
1/4+z,3/4-y,1/4-x
3/4-x,3/4-z,3/4-y
1/4-x,3/4+z,1/4+y
3/4+x,1/4+z,1/4-y
1/4+x,1/4-z,3/4+y
3/4-y,3/4-x,3/4-z
1/4+y,1/4-x,3/4+z
1/4-y,3/4+x,1/4+z
3/4+y,1/4+x,1/4-z
3/4-z,3/4-y,3/4-x
3/4+z,1/4+y,1/4-x
1/4+z,1/4-y,3/4+x
1/4-z,3/4+y,1/4+x
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_symmetry_multiplicity
_atom_site_Wyckoff_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
_atom_site_attached_hydrogens
_atom_site_calc_flag
Ca1 Ca2+ 24 c 0. 0.25 0.125 1. 0 d
Al1 Al3+ 16 a 0. 0. 0. 1. 0 d
Si1 Si4+ 24 d 0. 0.25 0.375 1. 0 d
O1 O2- 96 h 0.035(2) 0.055(2) 0.650(3) 1. 0 d
loop_
_atom_type_symbol
_atom_type_oxidation_number
Ca2+ 2.000
Al3+ 3.000
Si4+ 4.000
O2- -2.000
|
1011056.cif | #------------------------------------------------------------------------------
#$Date: 2016-02-18 17:37:37 +0200 (Thu, 18 Feb 2016) $
#$Revision: 176729 $
#$URL: svn://www.crystallography.net/cod/cif/1/01/10/1011056.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_1011056
loop_
_publ_author_name
'Menzer, G'
_publ_section_title
;
Ueber die Kristallstruktur von Linneit einschliesslich Polydymit und
Sychnodymit.
;
_journal_coden_ASTM ZEKGAX
_journal_name_full
;
Zeitschrift fuer Kristallographie, Kristallgeometrie, Kristallphysik,
Kristallchemie (-144,1977)
;
_journal_page_first 506
_journal_page_last 507
_journal_volume 64
_journal_year 1926
_chemical_compound_source 'from Schwabengrube, Muesen, Germany'
_chemical_formula_structural 'Co3 S4'
_chemical_formula_sum 'Co3 S4'
_chemical_name_mineral Linnaeite
_chemical_name_systematic 'Cobalt dicobalt(III) sulfide'
_space_group_IT_number 227
_symmetry_cell_setting cubic
_symmetry_space_group_name_Hall 'F 4d 2 3 -1d'
_symmetry_space_group_name_H-M 'F d -3 m :1'
_cell_angle_alpha 90
_cell_angle_beta 90
_cell_angle_gamma 90
_cell_formula_units_Z 8
_cell_length_a 9.416(7)
_cell_length_b 9.416(7)
_cell_length_c 9.416(7)
_cell_volume 834.8
_exptl_crystal_density_meas 4.65
_cod_original_sg_symbol_H-M 'F d -3 m S'
_cod_database_code 1011056
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
y,z,x
z,x,y
x,z,y
y,x,z
z,y,x
x,-y,-z
y,-z,-x
z,-x,-y
x,-z,-y
y,-x,-z
z,-y,-x
-x,y,-z
-y,z,-x
-z,x,-y
-x,z,-y
-y,x,-z
-z,y,-x
-x,-y,z
-y,-z,x
-z,-x,y
-x,-z,y
-y,-x,z
-z,-y,x
1/4-x,1/4-y,1/4-z
1/4-y,1/4-z,1/4-x
1/4-z,1/4-x,1/4-y
1/4-x,1/4-z,1/4-y
1/4-y,1/4-x,1/4-z
1/4-z,1/4-y,1/4-x
1/4-x,1/4+y,1/4+z
1/4-y,1/4+z,1/4+x
1/4-z,1/4+x,1/4+y
1/4-x,1/4+z,1/4+y
1/4-y,1/4+x,1/4+z
1/4-z,1/4+y,1/4+x
1/4+x,1/4-y,1/4+z
1/4+y,1/4-z,1/4+x
1/4+z,1/4-x,1/4+y
1/4+x,1/4-z,1/4+y
1/4+y,1/4-x,1/4+z
1/4+z,1/4-y,1/4+x
1/4+x,1/4+y,1/4-z
1/4+y,1/4+z,1/4-x
1/4+z,1/4+x,1/4-y
1/4+x,1/4+z,1/4-y
1/4+y,1/4+x,1/4-z
1/4+z,1/4+y,1/4-x
x,1/2+y,1/2+z
1/2+x,y,1/2+z
1/2+x,1/2+y,z
y,1/2+z,1/2+x
1/2+y,z,1/2+x
1/2+y,1/2+z,x
z,1/2+x,1/2+y
1/2+z,x,1/2+y
1/2+z,1/2+x,y
x,1/2+z,1/2+y
1/2+x,z,1/2+y
1/2+x,1/2+z,y
y,1/2+x,1/2+z
1/2+y,x,1/2+z
1/2+y,1/2+x,z
z,1/2+y,1/2+x
1/2+z,y,1/2+x
1/2+z,1/2+y,x
x,1/2-y,1/2-z
1/2+x,-y,1/2-z
1/2+x,1/2-y,-z
y,1/2-z,1/2-x
1/2+y,-z,1/2-x
1/2+y,1/2-z,-x
z,1/2-x,1/2-y
1/2+z,-x,1/2-y
1/2+z,1/2-x,-y
x,1/2-z,1/2-y
1/2+x,-z,1/2-y
1/2+x,1/2-z,-y
y,1/2-x,1/2-z
1/2+y,-x,1/2-z
1/2+y,1/2-x,-z
z,1/2-y,1/2-x
1/2+z,-y,1/2-x
1/2+z,1/2-y,-x
-x,1/2+y,1/2-z
1/2-x,y,1/2-z
1/2-x,1/2+y,-z
-y,1/2+z,1/2-x
1/2-y,z,1/2-x
1/2-y,1/2+z,-x
-z,1/2+x,1/2-y
1/2-z,x,1/2-y
1/2-z,1/2+x,-y
-x,1/2+z,1/2-y
1/2-x,z,1/2-y
1/2-x,1/2+z,-y
-y,1/2+x,1/2-z
1/2-y,x,1/2-z
1/2-y,1/2+x,-z
-z,1/2+y,1/2-x
1/2-z,y,1/2-x
1/2-z,1/2+y,-x
-x,1/2-y,1/2+z
1/2-x,-y,1/2+z
1/2-x,1/2-y,z
-y,1/2-z,1/2+x
1/2-y,-z,1/2+x
1/2-y,1/2-z,x
-z,1/2-x,1/2+y
1/2-z,-x,1/2+y
1/2-z,1/2-x,y
-x,1/2-z,1/2+y
1/2-x,-z,1/2+y
1/2-x,1/2-z,y
-y,1/2-x,1/2+z
1/2-y,-x,1/2+z
1/2-y,1/2-x,z
-z,1/2-y,1/2+x
1/2-z,-y,1/2+x
1/2-z,1/2-y,x
1/4-x,3/4-y,3/4-z
3/4-x,1/4-y,3/4-z
3/4-x,3/4-y,1/4-z
1/4-y,3/4-z,3/4-x
3/4-y,1/4-z,3/4-x
3/4-y,3/4-z,1/4-x
1/4-z,3/4-x,3/4-y
3/4-z,1/4-x,3/4-y
3/4-z,3/4-x,1/4-y
1/4-x,3/4-z,3/4-y
3/4-x,1/4-z,3/4-y
3/4-x,3/4-z,1/4-y
1/4-y,3/4-x,3/4-z
3/4-y,1/4-x,3/4-z
3/4-y,3/4-x,1/4-z
1/4-z,3/4-y,3/4-x
3/4-z,1/4-y,3/4-x
3/4-z,3/4-y,1/4-x
1/4-x,3/4+y,3/4+z
3/4-x,1/4+y,3/4+z
3/4-x,3/4+y,1/4+z
1/4-y,3/4+z,3/4+x
3/4-y,1/4+z,3/4+x
3/4-y,3/4+z,1/4+x
1/4-z,3/4+x,3/4+y
3/4-z,1/4+x,3/4+y
3/4-z,3/4+x,1/4+y
1/4-x,3/4+z,3/4+y
3/4-x,1/4+z,3/4+y
3/4-x,3/4+z,1/4+y
1/4-y,3/4+x,3/4+z
3/4-y,1/4+x,3/4+z
3/4-y,3/4+x,1/4+z
1/4-z,3/4+y,3/4+x
3/4-z,1/4+y,3/4+x
3/4-z,3/4+y,1/4+x
1/4+x,3/4-y,3/4+z
3/4+x,1/4-y,3/4+z
3/4+x,3/4-y,1/4+z
1/4+y,3/4-z,3/4+x
3/4+y,1/4-z,3/4+x
3/4+y,3/4-z,1/4+x
1/4+z,3/4-x,3/4+y
3/4+z,1/4-x,3/4+y
3/4+z,3/4-x,1/4+y
1/4+x,3/4-z,3/4+y
3/4+x,1/4-z,3/4+y
3/4+x,3/4-z,1/4+y
1/4+y,3/4-x,3/4+z
3/4+y,1/4-x,3/4+z
3/4+y,3/4-x,1/4+z
1/4+z,3/4-y,3/4+x
3/4+z,1/4-y,3/4+x
3/4+z,3/4-y,1/4+x
1/4+x,3/4+y,3/4-z
3/4+x,1/4+y,3/4-z
3/4+x,3/4+y,1/4-z
1/4+y,3/4+z,3/4-x
3/4+y,1/4+z,3/4-x
3/4+y,3/4+z,1/4-x
1/4+z,3/4+x,3/4-y
3/4+z,1/4+x,3/4-y
3/4+z,3/4+x,1/4-y
1/4+x,3/4+z,3/4-y
3/4+x,1/4+z,3/4-y
3/4+x,3/4+z,1/4-y
1/4+y,3/4+x,3/4-z
3/4+y,1/4+x,3/4-z
3/4+y,3/4+x,1/4-z
1/4+z,3/4+y,3/4-x
3/4+z,1/4+y,3/4-x
3/4+z,3/4+y,1/4-x
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_symmetry_multiplicity
_atom_site_Wyckoff_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
_atom_site_attached_hydrogens
_atom_site_calc_flag
Co1 Co2+ 8 a 0. 0. 0. 1. 0 d
Co2 Co3+ 16 d 0.125 0.375 0.875 1. 0 d
S1 S2- 32 e 0.375(15) 0.375(15) 0.375(15) 1. 0 d
loop_
_atom_type_symbol
_atom_type_oxidation_number
Co2+ 2.000
Co3+ 3.000
S2- -2.000
|
1011057.cif | #------------------------------------------------------------------------------
#$Date: 2015-01-27 21:58:39 +0200 (Tue, 27 Jan 2015) $
#$Revision: 130149 $
#$URL: svn://www.crystallography.net/cod/cif/1/01/10/1011057.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_1011057
loop_
_publ_author_name
'Warren, B'
'Bragg, W L'
_publ_section_title 'The structure of diopside, Ca Mg (Si O3)2.'
_journal_coden_ASTM ZEKGAX
_journal_name_full
;
Zeitschrift fuer Kristallographie, Kristallgeometrie, Kristallphysik,
Kristallchemie (-144,1977)
;
_journal_page_first 168
_journal_page_last 193
_journal_volume 69
_journal_year 1928
_chemical_formula_structural 'Ca Mg (Si O3)2'
_chemical_formula_sum 'Ca Mg O6 Si2'
_chemical_name_mineral Diopside
_chemical_name_systematic 'Calcium magnesium catena-silicate'
_space_group_IT_number 15
_symmetry_cell_setting monoclinic
_symmetry_Int_Tables_number 15
_symmetry_space_group_name_Hall '-C 2yc'
_symmetry_space_group_name_H-M 'C 1 2/c 1'
_cell_angle_alpha 90
_cell_angle_beta 74.16
_cell_angle_gamma 90
_cell_formula_units_Z 4
_cell_length_a 9.71
_cell_length_b 8.89
_cell_length_c 5.24
_cell_volume 435.2
_cod_database_code 1011057
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
-x,y,1/2-z
-x,-y,-z
x,-y,1/2+z
1/2+x,1/2+y,z
1/2-x,1/2+y,1/2-z
1/2-x,1/2-y,-z
1/2+x,1/2-y,1/2+z
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_symmetry_multiplicity
_atom_site_Wyckoff_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
_atom_site_attached_hydrogens
_atom_site_calc_flag
Ca1 Ca2+ 4 e 0. -0.306 0.25 1. 0 d
Mg1 Mg2+ 4 e 0. 0.083 0.25 1. 0 d
Si1 Si4+ 8 f 0.211 0.412 0.237 1. 0 d
O1 O2- 8 f 0.378 0.403 0.139 1. 0 d
O2 O2- 8 f 0.142 0.25 0.32 1. 0 d
O3 O2- 8 f 0.156 0.48 0. 1. 0 d
loop_
_atom_type_symbol
_atom_type_oxidation_number
Ca2+ 2.000
Mg2+ 2.000
Si4+ 4.000
O2- -2.000
|
1011058.cif | #------------------------------------------------------------------------------
#$Date: 2016-02-18 17:37:37 +0200 (Thu, 18 Feb 2016) $
#$Revision: 176729 $
#$URL: svn://www.crystallography.net/cod/cif/1/01/10/1011058.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_1011058
loop_
_publ_author_name
'Bannister, F. A.'
'Hey, M. H.'
_publ_section_title
;
The crystal-structure and optical properties of matlockite (PbFCl)
Locality: Matlock, Derbyshire, England
;
_journal_name_full 'Mineralogical Magazine'
_journal_page_first 587
_journal_page_last 597
_journal_paper_doi 10.1180/minmag.1934.023.146.02
_journal_volume 23
_journal_year 1934
_chemical_compound_source 'from Cromford, Derbyshire, England'
_chemical_formula_structural 'Pb F Cl'
_chemical_formula_sum 'Cl F Pb'
_chemical_name_mineral Matlockite
_chemical_name_systematic 'Lead fluoride chloride'
_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 4.09
_cell_length_b 4.09
_cell_length_c 7.21
_cell_volume 120.6
_exptl_crystal_density_meas 7.05
_cod_original_sg_symbol_H-M 'P 4/n m m S'
_cod_database_code 1011058
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 0.208 1. 0 d
F1 F1- 2 c 0. 0.5 0.65 1. 0 d
Cl1 Cl1- 2 a 0. 0. 0. 1. 0 d
loop_
_atom_type_symbol
_atom_type_oxidation_number
Pb2+ 2.000
F1- -1.000
Cl1- -1.000
|
1011059.cif | #------------------------------------------------------------------------------
#$Date: 2016-02-14 16:26:36 +0200 (Sun, 14 Feb 2016) $
#$Revision: 176435 $
#$URL: svn://www.crystallography.net/cod/cif/1/01/10/1011059.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_1011059
loop_
_publ_author_name
'Taylor, W H'
_publ_section_title
;
An X-ray examination of substituted Edingtonites.
;
_journal_coden_ASTM MIASA6
_journal_name_full
;
Mineralogical Magazine and Journal of the Mineralogical Society (1876-
1968)
;
_journal_page_first 208
_journal_page_last 240
_journal_paper_doi 10.1180/minmag.1935.024.151.03
_journal_volume 24
_journal_year 1935
_chemical_compound_source artificial
_chemical_formula_structural 'Tl4 Al4 Si6 O20 (H2 O)5'
_chemical_formula_sum 'Al4 H10 O25 Si6 Tl4'
_chemical_name_mineral 'Edingtonite (Tl)'
_chemical_name_systematic
;
Thallium tecto-20-oxotetraalumohexasilicate pentahydrate
;
_space_group_IT_number 113
_symmetry_cell_setting tetragonal
_symmetry_Int_Tables_number 113
_symmetry_space_group_name_Hall 'P -4 2ab'
_symmetry_space_group_name_H-M 'P -4 21 m'
_cell_angle_alpha 90
_cell_angle_beta 90
_cell_angle_gamma 90
_cell_formula_units_Z 1
_cell_length_a 10.
_cell_length_b 10.
_cell_length_c 6.65
_cell_volume 665.0
_cod_original_formula_sum 'H10 Al4 O25 Si6 Tl4'
_cod_database_code 1011059
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
1/2-x,1/2+y,-z
-x,-y,z
1/2+x,1/2-y,-z
-y,x,-z
1/2+y,1/2+x,z
y,-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
Tl1 Tl1+ 2 c 0.5 0. 0.486 0.6667 0 d
Tl2 Tl1+ 4 e 0.25 0.25 0.894 0.6667 0 d
Si1 Si4+ 2 a 0. 0. 0. 0.5 0 d
Al1 Al3+ 2 a 0. 0. 0. 0.5 0 d
Si2 Si4+ 8 f 0.1667 0.125 0.375 0.625 0 d
Al2 Al3+ 8 f 0.1667 0.125 0.375 0.375 0 d
O1 O2- 4 e 0.3 0.2 0.375 1. 0 d
O2 O2- 8 f 0.028 0.194 0.472 1. 0 d
O3 O2- 8 f 0.111 0.061 0.139 1. 0 d
O4 O2- 8 f -1. -1. -1. 0.625 2 dum
H1 H1+ 8 f -1. -1. -1. 1.25 0 dum
loop_
_atom_type_symbol
_atom_type_oxidation_number
Tl1+ 1.000
Si4+ 4.000
Al3+ 3.000
O2- -2.000
H1+ 1.000
|
1011060.cif | #------------------------------------------------------------------------------
#$Date: 2018-10-17 14:03:56 +0300 (Wed, 17 Oct 2018) $
#$Revision: 211495 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/01/10/1011060.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_1011060
loop_
_publ_author_name
'Hassel, O'
_publ_section_title 'Ueber die Kristallstruktur des Graphits.'
_journal_coden_ASTM ZEPYAA
_journal_name_full 'Zeitschrift fuer Physik'
_journal_page_first 317
_journal_page_last 337
_journal_paper_doi 10.1007/BF01327534
_journal_volume 25
_journal_year 1924
_chemical_compound_source 'from Kropfm}hl, Bavaria'
_chemical_formula_structural C4
_chemical_formula_sum C
_chemical_name_mineral 'Graphite 2H'
_chemical_name_systematic Carbon
_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 4
_cell_length_a 2.47
_cell_length_b 2.47
_cell_length_c 6.79
_cell_volume 35.9
_exptl_crystal_density_meas 2.16
_cod_duplicate_entry 1200017
_cod_database_code 1011060
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
C1 C0 2 a 0. 0. 0. 1. 0 d
C2 C0 2 b 0.3333 0.6667 0.005(5) 1. 0 d
loop_
_atom_type_symbol
_atom_type_oxidation_number
C0 0.000
|
1011061.cif | #------------------------------------------------------------------------------
#$Date: 2015-01-27 21:58:39 +0200 (Tue, 27 Jan 2015) $
#$Revision: 130149 $
#$URL: svn://www.crystallography.net/cod/cif/1/01/10/1011061.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_1011061
loop_
_publ_author_name
'Hylleraas, E'
_publ_section_title
;
Die Anordnung der Atome in den tetragonalen Kristallen der einwertigen
Quecksilberhalogenide Hg2 Cl2, Hg2 Br2, Hg2 J2. Berechnung der
optischen Doppelbrechung von Hg2 Cl2.
;
_journal_coden_ASTM ZEPYAA
_journal_name_full 'Zeitschrift fuer Physik'
_journal_page_first 859
_journal_page_last 896
_journal_paper_doi 10.1007/BF01400219
_journal_volume 36
_journal_year 1926
_chemical_formula_structural 'Hg2 Br2'
_chemical_formula_sum 'Br2 Hg2'
_chemical_name_mineral Kuzminite
_chemical_name_systematic 'Mercury(I) bromide'
_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 6.623
_cell_length_b 6.623
_cell_length_c 11.18
_cell_volume 490.4
_exptl_crystal_density_meas 7.6
_cod_database_code 1011061
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
-x,-y,z
-x,y,z
x,-y,z
-y,x,z
y,-x,z
y,x,z
-y,-x,z
-x,-y,-z
x,y,-z
x,-y,-z
-x,y,-z
y,-x,-z
-y,x,-z
-y,-x,-z
y,x,-z
1/2+x,1/2+y,1/2+z
1/2-x,1/2-y,1/2+z
1/2-x,1/2+y,1/2+z
1/2+x,1/2-y,1/2+z
1/2-y,1/2+x,1/2+z
1/2+y,1/2-x,1/2+z
1/2+y,1/2+x,1/2+z
1/2-y,1/2-x,1/2+z
1/2-x,1/2-y,1/2-z
1/2+x,1/2+y,1/2-z
1/2+x,1/2-y,1/2-z
1/2-x,1/2+y,1/2-z
1/2+y,1/2-x,1/2-z
1/2-y,1/2+x,1/2-z
1/2-y,1/2-x,1/2-z
1/2+y,1/2+x,1/2-z
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_symmetry_multiplicity
_atom_site_Wyckoff_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
_atom_site_attached_hydrogens
_atom_site_calc_flag
Hg1 Hg1+ 4 e 0. 0. 0.117(5) 1. 0 d
Br1 Br1- 4 e 0. 0. 0.347(8) 1. 0 d
loop_
_atom_type_symbol
_atom_type_oxidation_number
Hg1+ 1.000
Br1- -1.000
|
1011062.cif | #------------------------------------------------------------------------------
#$Date: 2016-02-14 16:26:36 +0200 (Sun, 14 Feb 2016) $
#$Revision: 176435 $
#$URL: svn://www.crystallography.net/cod/cif/1/01/10/1011062.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_1011062
loop_
_publ_author_name
'Hendricks, S B'
_publ_section_title
;
The Crystal Structure of Nacrite Al2 O3 * 2Si O2 * 2H2 O and the
Polymorphism of the Kaolin Minerals.
;
_journal_coden_ASTM ZEKGAX
_journal_name_full
;
Zeitschrift fuer Kristallographie, Kristallgeometrie, Kristallphysik,
Kristallchemie (-144,1977)
;
_journal_page_first 509
_journal_page_last 518
_journal_volume 100
_journal_year 1939
_chemical_compound_source
;
from St. Peters Dome, Pike's peak, Colorado, USA
;
_chemical_formula_structural 'Al2 (Si2 O5) (O H)4'
_chemical_formula_sum 'Al2 H4 O9 Si2'
_chemical_name_mineral 'Nacrite 6M'
_chemical_name_systematic
;
Dialuminium phyllo-disilicate tetrahydroxide
;
_space_group_IT_number 9
_symmetry_cell_setting monoclinic
_symmetry_Int_Tables_number 9
_symmetry_space_group_name_Hall 'C -2yc'
_symmetry_space_group_name_H-M 'C 1 c 1'
_cell_angle_alpha 90
_cell_angle_beta 90.33(17)
_cell_angle_gamma 90
_cell_formula_units_Z 12
_cell_length_a 8.94(2)
_cell_length_b 5.14(2)
_cell_length_c 43.0(2)
_cell_volume 1975.9
_cod_original_formula_sum 'H4 Al2 O9 Si2'
_cod_database_code 1011062
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
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_symmetry_multiplicity
_atom_site_Wyckoff_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
_atom_site_attached_hydrogens
_atom_site_calc_flag
Al1 Al3+ 4 a 0.8333 0.1667 0.064 1. 0 d
Al2 Al3+ 4 a 0.1667 0.1667 0.064 1. 0 d
Al3 Al3+ 4 a 0.5 0.1667 0.7307 1. 0 d
Al4 Al3+ 4 a 0.8333 0.1667 0.7307 1. 0 d
Al5 Al3+ 4 a 0.1667 0.1667 0.3973 1. 0 d
Al6 Al3+ 4 a 0.5 0.1667 0.3973 1. 0 d
Si1 Si4+ 4 a 0. 0. 0.6667 1. 0 d
Si2 Si4+ 4 a 0.6667 0. 0.3333 1. 0 d
Si3 Si4+ 4 a 0.3333 0. 0. 1. 0 d
Si4 Si4+ 4 a 0. 0. 0.3333 1. 0 d
Si5 Si4+ 4 a 0.6667 0. 0. 1. 0 d
Si6 Si4+ 4 a 0.3333 0. 0.6667 1. 0 d
O1 O2- 4 a 0. 0. 0.703 1. 0 d
O2 O2- 4 a 0.6667 0. 0.37 1. 0 d
O3 O2- 4 a 0.3333 0. 0.036 1. 0 d
O4 O2- 4 a 0. 0. 0.37 1. 0 d
O5 O2- 4 a 0.6667 0. 0.037 1. 0 d
O6 O2- 4 a 0.3333 0. 0.703 1. 0 d
O7 O2- 4 a 0. 0. 0.037 1. 1 d
O8 O2- 4 a 0.6667 0. 0.704 1. 1 d
O9 O2- 4 a 0.3333 0. 0.37 1. 1 d
O10 O2- 4 a 0.25 0.25 -0.012 1. 0 d
O11 O2- 4 a 0.917 0.25 0.655 1. 0 d
O12 O2- 4 a 0.583 0.25 0.321 1. 0 d
O13 O2- 4 a 0. 0.5 -0.012 1. 0 d
O14 O2- 4 a 0.6667 0.5 0.655 1. 0 d
O15 O2- 4 a 0.3333 0.5 0.321 1. 0 d
O16 O2- 4 a 0.75 0.25 -0.012 1. 0 d
O17 O2- 4 a 0.417 0.25 0.655 1. 0 d
O18 O2- 4 a 0.083 0.25 0.321 1. 0 d
O19 O2- 4 a 0.6665 0.3335 0.086 1. 1 d
O20 O2- 4 a 0.3332 0.3335 0.7527 1. 1 d
O21 O2- 4 a -0.0002 0.3335 0.4193 1. 1 d
O22 O2- 4 a 0. 0.333 0.086 1. 1 d
O23 O2- 4 a 0.6667 0.333 0.4193 1. 1 d
O24 O2- 4 a 0.3333 0.333 0.7527 1. 1 d
O25 O2- 4 a 0.3335 0.3335 0.086 1. 1 d
O26 O2- 4 a 0.6668 0.3335 0.4193 1. 1 d
O27 O2- 4 a 0.0002 0.3335 0.7527 1. 1 d
loop_
_atom_type_symbol
_atom_type_oxidation_number
Al3+ 3.000
Si4+ 4.000
O2- -2.000
H1+ 1.000
|
1011063.cif | #------------------------------------------------------------------------------
#$Date: 2017-10-16 01:16:12 +0300 (Mon, 16 Oct 2017) $
#$Revision: 202026 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/01/10/1011063.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_1011063
loop_
_publ_author_name
'McFarlan, Ronald L.'
_publ_section_title 'The Structure of Ice II'
_journal_coden_ASTM JCPSA6
_journal_issue 1
_journal_name_full 'The Journal of Chemical Physics'
_journal_page_first 60
_journal_page_last 64
_journal_paper_doi 10.1063/1.1749748
_journal_volume 4
_journal_year 1936
_chemical_compound_source synthetic
_chemical_formula_structural 'H2 O'
_chemical_formula_sum 'H2 O'
_chemical_name_mineral 'Ice II ?'
_chemical_name_systematic 'Dihydrogen oxide - ice II'
_space_group_IT_number 20
_symmetry_cell_setting orthorhombic
_symmetry_Int_Tables_number 20
_symmetry_space_group_name_Hall 'C 2c 2'
_symmetry_space_group_name_H-M 'C 2 2 21'
_cell_angle_alpha 90
_cell_angle_beta 90
_cell_angle_gamma 90
_cell_formula_units_Z 8
_cell_length_a 7.8
_cell_length_b 4.5
_cell_length_c 5.56
_cell_volume 195.2
_cod_database_code 1011063
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
x,-y,-z
-x,-y,1/2+z
-x,y,1/2-z
1/2+x,1/2+y,z
1/2+x,1/2-y,-z
1/2-x,1/2-y,1/2+z
1/2-x,1/2+y,1/2-z
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_symmetry_multiplicity
_atom_site_Wyckoff_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
_atom_site_attached_hydrogens
_atom_site_calc_flag
O1 O2- 8 c 0.167 0.205 0.178 1. 0 d
H1 H1+ 4 a 0.167 0. 0. 1. 0 d
H2 H1+ 4 b 0. 0.25 0.25 1. 0 d
H3 H1+ 8 c 0.25 0.455 0.25 1. 0 d
loop_
_atom_type_symbol
_atom_type_oxidation_number
O2- -2.000
H1+ 1.000
loop_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 ChemSpider 937
2 AMCSD 0017962
|
1011064.cif | #------------------------------------------------------------------------------
#$Date: 2015-01-27 21:58:39 +0200 (Tue, 27 Jan 2015) $
#$Revision: 130149 $
#$URL: svn://www.crystallography.net/cod/cif/1/01/10/1011064.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_1011064
loop_
_publ_author_name
'Barth, T'
_publ_section_title
;
Die Kristallstruktur von Perowskit und verwandter Verbindungen
;
_journal_coden_ASTM NOGTAO
_journal_name_full 'Norsk Geologisk Tidsskrift'
_journal_page_first 201
_journal_page_last 219
_journal_volume 8
_journal_year 1925
_chemical_compound_source 'synthetic in molten Na2CO3'
_chemical_formula_structural 'Na (Nb O3)'
_chemical_formula_sum 'Na Nb O3'
_chemical_name_mineral Lueshite
_chemical_name_systematic 'Sodium niobate'
_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 3.906(20)
_cell_length_b 3.906
_cell_length_c 3.906
_cell_volume 59.6
_exptl_crystal_density_meas 4.53
_cod_database_code 1011064
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
y,z,x
z,x,y
x,z,y
y,x,z
z,y,x
x,-y,-z
y,-z,-x
z,-x,-y
x,-z,-y
y,-x,-z
z,-y,-x
-x,y,-z
-y,z,-x
-z,x,-y
-x,z,-y
-y,x,-z
-z,y,-x
-x,-y,z
-y,-z,x
-z,-x,y
-x,-z,y
-y,-x,z
-z,-y,x
-x,-y,-z
-y,-z,-x
-z,-x,-y
-x,-z,-y
-y,-x,-z
-z,-y,-x
-x,y,z
-y,z,x
-z,x,y
-x,z,y
-y,x,z
-z,y,x
x,-y,z
y,-z,x
z,-x,y
x,-z,y
y,-x,z
z,-y,x
x,y,-z
y,z,-x
z,x,-y
x,z,-y
y,x,-z
z,y,-x
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_symmetry_multiplicity
_atom_site_Wyckoff_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
_atom_site_attached_hydrogens
_atom_site_calc_flag
Na1 Na1+ 1 a 0. 0. 0. 1. 0 d
Nb1 Nb5+ 1 b 0.5 0.5 0.5 1. 0 d
O1 O2- 3 c 0.5 0.5 0. 1. 0 d
loop_
_atom_type_symbol
_atom_type_oxidation_number
Na1+ 1.000
Nb5+ 5.000
O2- -2.000
|
1011065.cif | #------------------------------------------------------------------------------
#$Date: 2017-09-11 16:25:09 +0300 (Mon, 11 Sep 2017) $
#$Revision: 200452 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/01/10/1011065.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_1011065
loop_
_publ_author_name
'Hendricks, S B'
'Dickinson, R G'
_publ_section_title
;
The Crystal Structure of ammonium, potassium and rubidium cupric
chloride dihydrates
;
_journal_coden_ASTM JACSAT
_journal_name_full 'Journal of the American Chemical Society'
_journal_page_first 2149
_journal_page_last 2162
_journal_paper_doi 10.1021/ja01408a005
_journal_volume 49
_journal_year 1927
_chemical_compound_source synthetic
_chemical_formula_structural 'K2 (Cu Cl4) (H2 O)2'
_chemical_formula_sum 'Cl4 Cu H4 K2 O2'
_chemical_name_mineral Mitscherlichite
_chemical_name_systematic 'Potassium tetrachlorocuprate 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 7.45
_cell_length_b 7.45
_cell_length_c 7.88
_cell_volume 437.4
_exptl_crystal_density_meas 2.41
_cod_original_formula_sum 'H4 Cl4 Cu K2 O2'
_cod_database_code 1011065
_cod_depositor_comments
;
Removing dummy H atoms since the hydrogen atoms they represent are already
marked using the _atom_site_attached_hydrogens data item.
Antanas Vaitkus,
2017-09-11
;
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
-x,-y,z
1/2+x,1/2-y,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
K1 K1+ 4 d 0. 0.5 0.25 1. 0 d
Cl1 Cl1- 4 f 0.213 0.213 0. 1. 0 d
Cl2 Cl1- 4 g 0.217 -0.217 0. 1. 0 d
O1 O2- 4 e 0. 0. 0.32 1. 2 d
loop_
_atom_type_symbol
_atom_type_oxidation_number
Cu2+ 2.000
K1+ 1.000
Cl1- -1.000
O2- -2.000
|
1011066.cif | #------------------------------------------------------------------------------
#$Date: 2017-10-13 02:32:00 +0300 (Fri, 13 Oct 2017) $
#$Revision: 201954 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/01/10/1011066.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_1011066
loop_
_publ_author_name
'Zachariasen, W H'
_publ_section_title
;
Untersuchungen ueber die Kristallstruktur von Sesquioxyden und
Verbindungen ABO3
;
_journal_coden_ASTM SUNVAQ
_journal_name_full
;
Skrifter utgitt av det Norske Videnskaps-Akademi i Oslo 1: Matematisk-
Naturvidenskapelig Klasse
;
_journal_page_first 1
_journal_page_last 165
_journal_volume 1928
_journal_year 1928
_chemical_compound_source synthetic
_chemical_formula_structural 'V2 O3'
_chemical_formula_sum 'O3 V2'
_chemical_name_mineral Karelianite
_chemical_name_systematic 'Vanadium(III) oxide'
_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 53.82(13)
_cell_angle_beta 53.82(13)
_cell_angle_gamma 53.82(13)
_cell_formula_units_Z 2
_cell_length_a 5.46(3)
_cell_length_b 5.46(3)
_cell_length_c 5.46(3)
_cell_volume 98.5
_exptl_crystal_density_meas 4.87
_cod_original_sg_symbol_H-M 'R -3 c R'
_cod_database_code 1011066
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
V1 V3+ 4 c 0.10(1) 0.10(1) 0.10(1) 1. 0 d
O1 O2- 6 e -0.3 0.8 0.25 1. 0 d
loop_
_atom_type_symbol
_atom_type_oxidation_number
V3+ 3.000
O2- -2.000
loop_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 ChemSpider 11575285
|
1011067.cif | #------------------------------------------------------------------------------
#$Date: 2017-10-13 02:32:00 +0300 (Fri, 13 Oct 2017) $
#$Revision: 201954 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/01/10/1011067.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_1011067
loop_
_publ_author_name
'Zachariasen, W H'
_publ_section_title
;
Untersuchungen ueber die Kristallstruktur von Sesquioxyden und
Verbindungen ABO3
;
_journal_coden_ASTM SUNVAQ
_journal_name_full
;
Skrifter utgitt av det Norske Videnskaps-Akademi i Oslo 1: Matematisk-
Naturvidenskapelig Klasse
;
_journal_page_first 1
_journal_page_last 165
_journal_volume 1928
_journal_year 1928
_chemical_compound_source synthetic
_chemical_formula_structural 'Cr2 O3'
_chemical_formula_sum 'Cr2 O3'
_chemical_name_mineral Eskolaite
_chemical_name_systematic 'Chromium oxide'
_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 55.00(3)
_cell_angle_beta 55.00(3)
_cell_angle_gamma 55.00(3)
_cell_formula_units_Z 2
_cell_length_a 5.35(3)
_cell_length_b 5.35(3)
_cell_length_c 5.35(3)
_cell_volume 95.7
_exptl_crystal_density_meas 5.22
_cod_original_sg_symbol_H-M 'R -3 c R'
_cod_database_code 1011067
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
Cr1 Cr3+ 4 c 0.10(1) 0.10(1) 0.10(1) 1. 0 d
O1 O2- 6 e -0.3 0.8 0.25 1. 0 d
loop_
_atom_type_symbol
_atom_type_oxidation_number
Cr3+ 3.000
O2- -2.000
loop_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 ChemSpider 145428
|
1011068.cif | #------------------------------------------------------------------------------
#$Date: 2015-01-27 21:58:39 +0200 (Tue, 27 Jan 2015) $
#$Revision: 130149 $
#$URL: svn://www.crystallography.net/cod/cif/1/01/10/1011068.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_1011068
loop_
_publ_author_name
'Menzer, G'
_publ_section_title
;
Ueber die Kristallstrukturen der Kryolithgruppe
;
_journal_coden_ASTM FMRLAL
_journal_name_full 'Fortschritte der Mineralogie'
_journal_page_first 61
_journal_page_last 61
_journal_volume 17
_journal_year 1932
_chemical_compound_source synthetic
_chemical_formula_structural 'K2 Na Al F6'
_chemical_formula_sum 'Al F6 K2 Na'
_chemical_name_mineral Elpasolite
_chemical_name_systematic 'Dipotassium sodium hexafluoroaluminate'
_space_group_IT_number 205
_symmetry_cell_setting cubic
_symmetry_Int_Tables_number 205
_symmetry_space_group_name_Hall '-P 2ac 2ab 3'
_symmetry_space_group_name_H-M 'P a -3'
_cell_angle_alpha 90
_cell_angle_beta 90
_cell_angle_gamma 90
_cell_formula_units_Z 4
_cell_length_a 8.09(2)
_cell_length_b 8.09(2)
_cell_length_c 8.09(2)
_cell_volume 529.5
_exptl_crystal_density_meas 2.99
_cod_database_code 1011068
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
Na1 Na1+ 4 b 0.5 0.5 0.5 1. 0 d
K1 K1+ 8 c 0.250(15) 0.250(15) 0.250(15) 1. 0 d
Al1 Al3+ 4 a 0. 0. 0. 1. 0 d
F1 F1- 24 d 0.22(1) 0.03(1) 0.01(1) 1. 0 d
loop_
_atom_type_symbol
_atom_type_oxidation_number
Na1+ 1.000
K1+ 1.000
Al3+ 3.000
F1- -1.000
|
1011069.cif | #------------------------------------------------------------------------------
#$Date: 2015-01-27 21:58:39 +0200 (Tue, 27 Jan 2015) $
#$Revision: 130149 $
#$URL: svn://www.crystallography.net/cod/cif/1/01/10/1011069.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_1011069
loop_
_publ_author_name
'Havighurst, R J'
_publ_section_title 'Crystal structure of the mercurous halides'
_journal_coden_ASTM AJSC5L
_journal_name_full
;
American Journal of Science, Serie 5(1,1921-1938)
;
_journal_page_first 15
_journal_page_last 28
_journal_volume 10
_journal_year 1925
_chemical_formula_structural 'Hg2 Cl2'
_chemical_formula_sum 'Cl2 Hg2'
_chemical_name_mineral Calomel
_chemical_name_systematic 'Mercury(I) chloride'
_space_group_IT_number 139
_symmetry_cell_setting tetragonal
_symmetry_Int_Tables_number 139
_symmetry_space_group_name_Hall '-I 4 2'
_symmetry_space_group_name_H-M 'I 4/m m m'
_cell_angle_alpha 90
_cell_angle_beta 90
_cell_angle_gamma 90
_cell_formula_units_Z 2
_cell_length_a 4.47
_cell_length_b 4.47
_cell_length_c 10.89
_cell_volume 217.6
_exptl_crystal_density_meas 7.1
_cod_database_code 1011069
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
-x,-y,z
-x,y,z
x,-y,z
-y,x,z
y,-x,z
y,x,z
-y,-x,z
-x,-y,-z
x,y,-z
x,-y,-z
-x,y,-z
y,-x,-z
-y,x,-z
-y,-x,-z
y,x,-z
1/2+x,1/2+y,1/2+z
1/2-x,1/2-y,1/2+z
1/2-x,1/2+y,1/2+z
1/2+x,1/2-y,1/2+z
1/2-y,1/2+x,1/2+z
1/2+y,1/2-x,1/2+z
1/2+y,1/2+x,1/2+z
1/2-y,1/2-x,1/2+z
1/2-x,1/2-y,1/2-z
1/2+x,1/2+y,1/2-z
1/2+x,1/2-y,1/2-z
1/2-x,1/2+y,1/2-z
1/2+y,1/2-x,1/2-z
1/2-y,1/2+x,1/2-z
1/2-y,1/2-x,1/2-z
1/2+y,1/2+x,1/2-z
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_symmetry_multiplicity
_atom_site_Wyckoff_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
_atom_site_attached_hydrogens
_atom_site_calc_flag
Hg1 Hg1+ 4 e 0. 0. 0.11 1. 0 d
Cl1 Cl1- 4 e 0. 0. 0.36 1. 0 d
loop_
_atom_type_symbol
_atom_type_oxidation_number
Hg1+ 1.000
Cl1- -1.000
|
1011070.cif | #------------------------------------------------------------------------------
#$Date: 2015-01-27 21:58:39 +0200 (Tue, 27 Jan 2015) $
#$Revision: 130149 $
#$URL: svn://www.crystallography.net/cod/cif/1/01/10/1011070.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_1011070
loop_
_publ_author_name
'Havighurst, R J'
_publ_section_title 'Crystal structure of the mercurous halides'
_journal_coden_ASTM AJSC5L
_journal_name_full
;
American Journal of Science, Serie 5(1,1921-1938)
;
_journal_page_first 15
_journal_page_last 28
_journal_volume 10
_journal_year 1925
_chemical_formula_structural 'Hg2 Br2'
_chemical_formula_sum 'Br2 Hg2'
_chemical_name_mineral Kuzminite
_chemical_name_systematic 'Mercury(I) bromide'
_space_group_IT_number 139
_symmetry_cell_setting tetragonal
_symmetry_Int_Tables_number 139
_symmetry_space_group_name_Hall '-I 4 2'
_symmetry_space_group_name_H-M 'I 4/m m m'
_cell_angle_alpha 90
_cell_angle_beta 90
_cell_angle_gamma 90
_cell_formula_units_Z 2
_cell_length_a 4.66
_cell_length_b 4.66
_cell_length_c 11.12
_cell_volume 241.5
_exptl_crystal_density_meas 7.31
_cod_database_code 1011070
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
-x,-y,z
-x,y,z
x,-y,z
-y,x,z
y,-x,z
y,x,z
-y,-x,z
-x,-y,-z
x,y,-z
x,-y,-z
-x,y,-z
y,-x,-z
-y,x,-z
-y,-x,-z
y,x,-z
1/2+x,1/2+y,1/2+z
1/2-x,1/2-y,1/2+z
1/2-x,1/2+y,1/2+z
1/2+x,1/2-y,1/2+z
1/2-y,1/2+x,1/2+z
1/2+y,1/2-x,1/2+z
1/2+y,1/2+x,1/2+z
1/2-y,1/2-x,1/2+z
1/2-x,1/2-y,1/2-z
1/2+x,1/2+y,1/2-z
1/2+x,1/2-y,1/2-z
1/2-x,1/2+y,1/2-z
1/2+y,1/2-x,1/2-z
1/2-y,1/2+x,1/2-z
1/2-y,1/2-x,1/2-z
1/2+y,1/2+x,1/2-z
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_symmetry_multiplicity
_atom_site_Wyckoff_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
_atom_site_attached_hydrogens
_atom_site_calc_flag
Hg1 Hg1+ 4 e 0. 0. 0.108 1. 0 d
Br1 Br1- 4 e 0. 0. 0.358 1. 0 d
loop_
_atom_type_symbol
_atom_type_oxidation_number
Hg1+ 1.000
Br1- -1.000
|
1011071.cif | #------------------------------------------------------------------------------
#$Date: 2015-01-27 21:58:39 +0200 (Tue, 27 Jan 2015) $
#$Revision: 130149 $
#$URL: svn://www.crystallography.net/cod/cif/1/01/10/1011071.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_1011071
loop_
_publ_author_name
'Menzer, G'
_publ_section_title 'Die Kristallstruktur von Eulytin'
_journal_coden_ASTM ZEKGAX
_journal_name_full
;
Zeitschrift fuer Kristallographie, Kristallgeometrie, Kristallphysik,
Kristallchemie (-144,1977)
;
_journal_page_first 136
_journal_page_last 163
_journal_volume 78
_journal_year 1931
_chemical_compound_source 'from Schneeberg, Saxony'
_chemical_formula_structural 'Bi4 (Si O4)3'
_chemical_formula_sum 'Bi4 O12 Si3'
_chemical_name_mineral Eulytine
_chemical_name_systematic 'Tetrabismuth tris(silicate)'
_space_group_IT_number 220
_symmetry_cell_setting cubic
_symmetry_Int_Tables_number 220
_symmetry_space_group_name_Hall 'I -4bd 2c 3'
_symmetry_space_group_name_H-M 'I -4 3 d'
_cell_angle_alpha 90
_cell_angle_beta 90
_cell_angle_gamma 90
_cell_formula_units_Z 4
_cell_length_a 10.272(4)
_cell_length_b 10.272(4)
_cell_length_c 10.272(4)
_cell_volume 1083.8
_exptl_crystal_density_meas 6.11
_cod_database_code 1011071
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
1/4+x,1/4+z,1/4+y
3/4+x,1/4-z,3/4-y
1/4-x,3/4-z,3/4+y
3/4-x,3/4+z,1/4-y
y,z,x
1/2-y,-z,1/2+x
1/2+y,1/2-z,-x
-y,1/2+z,1/2-x
1/4+z,1/4+y,1/4+x
1/4-z,3/4-y,3/4+x
3/4-z,3/4+y,1/4-x
3/4+z,1/4-y,3/4-x
z,x,y
-z,1/2+x,1/2-y
1/2-z,-x,1/2+y
1/2+z,1/2-x,-y
1/4+y,1/4+x,1/4+z
3/4-y,3/4+x,1/4-z
3/4+y,1/4-x,3/4-z
1/4-y,3/4-x,3/4+z
1/2+x,1/2+y,1/2+z
x,-y,1/2-z
1/2-x,y,-z
-x,1/2-y,z
3/4+x,3/4+z,3/4+y
1/4+x,3/4-z,1/4-y
3/4-x,1/4-z,1/4+y
1/4-x,1/4+z,3/4-y
1/2+y,1/2+z,1/2+x
-y,1/2-z,x
y,-z,1/2-x
1/2-y,z,-x
3/4+z,3/4+y,3/4+x
3/4-z,1/4-y,1/4+x
1/4-z,1/4+y,3/4-x
1/4+z,3/4-y,1/4-x
1/2+z,1/2+x,1/2+y
1/2-z,x,-y
-z,1/2-x,y
z,-x,1/2-y
3/4+y,3/4+x,3/4+z
1/4-y,1/4+x,3/4-z
1/4+y,3/4-x,1/4-z
3/4-y,1/4-x,1/4+z
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_symmetry_multiplicity
_atom_site_Wyckoff_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+ 16 c 0.083(5) 0.083(5) 0.083(5) 1. 0 d
Si1 Si4+ 12 a 0. 0.25 0.375 1. 0 d
O1 O2- 48 e -0.035(15) 0.125(5) 0.284(5) 1. 0 d
loop_
_atom_type_symbol
_atom_type_oxidation_number
Bi3+ 3.000
Si4+ 4.000
O2- -2.000
|
1011072.cif | #------------------------------------------------------------------------------
#$Date: 2016-02-14 16:26:36 +0200 (Sun, 14 Feb 2016) $
#$Revision: 176435 $
#$URL: svn://www.crystallography.net/cod/cif/1/01/10/1011072.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_1011072
loop_
_publ_author_name
'Biscoe, J'
'Warren, B E'
_publ_section_title 'The structure of Euclase H Be Al Si O5'
_journal_coden_ASTM ZEKGAX
_journal_name_full
;
Zeitschrift fuer Kristallographie, Kristallgeometrie, Kristallphysik,
Kristallchemie (-144,1977)
;
_journal_page_first 292
_journal_page_last 297
_journal_volume 86
_journal_year 1933
_chemical_formula_structural 'Be Al (Si O4) (O H)'
_chemical_formula_sum 'Al Be H O5 Si'
_chemical_name_mineral Euclase
_chemical_name_systematic 'Beryllium aluminium silicate hydroxide'
_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 79.73
_cell_angle_gamma 90
_cell_formula_units_Z 4
_cell_length_a 4.62
_cell_length_b 14.24
_cell_length_c 4.75
_cell_volume 307.5
_cod_original_formula_sum 'H Al Be O5 Si'
_cod_database_code 1011072
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
Be1 Be2+ 4 e 0.5 -0.2 0.2 1. 0 d
Al1 Al3+ 4 e 0.03 -0.06 0.25 1. 0 d
Si1 Si4+ 4 e 0.47 0.1 0.15 1. 0 d
O1 O2- 4 e 0.22 0.05 0.39 1. 0 d
O2 O2- 4 e 0.26 -0.03 -0.17 1. 0 d
O3 O2- 4 e 0.54 0.19 0.37 1. 0 d
O4 O2- 4 e -0.28 -0.15 0.11 1. 0 d
O5 O2- 4 e 0.22 -0.17 0.31 1. 0 d
H1 H1+ 4 e -1. -1. -1. 1. 0 dum
loop_
_atom_type_symbol
_atom_type_oxidation_number
Be2+ 2.000
Al3+ 3.000
Si4+ 4.000
O2- -2.000
H1+ 1.000
|
1011073.cif | #------------------------------------------------------------------------------
#$Date: 2015-01-27 21:58:39 +0200 (Tue, 27 Jan 2015) $
#$Revision: 130149 $
#$URL: svn://www.crystallography.net/cod/cif/1/01/10/1011073.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_1011073
loop_
_publ_author_name
'Braekken, H'
_publ_section_title
;
Die Kristallstrukturen der Trioxide von Chrom, Molybdaen und Wolfram
;
_journal_coden_ASTM ZEKGAX
_journal_name_full
;
Zeitschrift fuer Kristallographie, Kristallgeometrie, Kristallphysik,
Kristallchemie (-144,1977)
;
_journal_page_first 484
_journal_page_last 489
_journal_volume 78
_journal_year 1931
_chemical_compound_source synthetic
_chemical_formula_structural 'Mo O3'
_chemical_formula_sum 'Mo O3'
_chemical_name_mineral Molybdite
_chemical_name_systematic 'Molybdenum trioxide'
_space_group_IT_number 62
_symmetry_cell_setting orthorhombic
_symmetry_Int_Tables_number 62
_symmetry_space_group_name_Hall '-P 2c 2ab'
_symmetry_space_group_name_H-M 'P b n m'
_cell_angle_alpha 90
_cell_angle_beta 90
_cell_angle_gamma 90
_cell_formula_units_Z 4
_cell_length_a 3.954(5)
_cell_length_b 13.825(5)
_cell_length_c 3.694(5)
_cell_volume 201.9
_exptl_crystal_density_meas 4.7
_cod_database_code 1011073
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
Mo1 Mo6+ 4 c 0.088 0.101 0.25 1. 0 d
O1 O2- 4 c 0.088 0.25 0.25 1. 0 d
O2 O2- 4 c 0.588 0.088 0.25 1. 0 d
O3 O2- 4 c 0.088 -0.07 0.25 1. 0 d
loop_
_atom_type_symbol
_atom_type_oxidation_number
Mo6+ 6.000
O2- -2.000
|
1011074.cif | #------------------------------------------------------------------------------
#$Date: 2016-02-14 16:26:36 +0200 (Sun, 14 Feb 2016) $
#$Revision: 176435 $
#$URL: svn://www.crystallography.net/cod/cif/1/01/10/1011074.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_1011074
loop_
_publ_author_name
'Onorato, E'
_publ_section_title 'Ueber den Feinbau des Gipses'
_journal_coden_ASTM ZEKGAX
_journal_name_full
;
Zeitschrift fuer Kristallographie, Kristallgeometrie, Kristallphysik,
Kristallchemie (-144,1977)
;
_journal_page_first 277
_journal_page_last 325
_journal_volume 71
_journal_year 1929
_chemical_formula_structural 'Ca (S O4) (H2 O)2'
_chemical_formula_sum 'Ca H4 O6 S'
_chemical_name_mineral Gypsum
_chemical_name_systematic 'Calcium sulfate dihydrate'
_space_group_IT_number 12
_symmetry_cell_setting monoclinic
_symmetry_Int_Tables_number 12
_symmetry_space_group_name_Hall '-C 2y'
_symmetry_space_group_name_H-M 'C 1 2/m 1'
_cell_angle_alpha 90
_cell_angle_beta 98.97
_cell_angle_gamma 90
_cell_formula_units_Z 4
_cell_length_a 10.47
_cell_length_b 15.15
_cell_length_c 6.28
_cell_volume 984.0
_exptl_crystal_density_meas 2.31
_cod_original_formula_sum 'H4 Ca O6 S'
_cod_database_code 1011074
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
S1 S6+ 4 g 0. 0.225 0. 1. 0 d
Ca1 Ca2+ 4 h 0. 0.23 0.5 1. 0 d
O1 O2- 8 j 0.234 0.162 0.435 1. 0 d
O2 O2- 8 j 0.135 0.288 0.012 1. 0 d
O3 O2- 4 h 0. 0.12 0.5 1. 2 d
O4 O2- 4 h 0. 0.36 0.5 1. 2 d
loop_
_atom_type_symbol
_atom_type_oxidation_number
S6+ 6.000
Ca2+ 2.000
O2- -2.000
H1+ 1.000
|
1011075.cif | #------------------------------------------------------------------------------
#$Date: 2015-01-27 21:58:39 +0200 (Tue, 27 Jan 2015) $
#$Revision: 130149 $
#$URL: svn://www.crystallography.net/cod/cif/1/01/10/1011075.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_1011075
loop_
_publ_author_name
'Huggins, M L'
'Magill, P L'
_publ_section_title
;
The crystal stuctures of mercuric and mercurous iodides
;
_journal_coden_ASTM JACSAT
_journal_name_full 'Journal of the American Chemical Society'
_journal_page_first 2357
_journal_page_last 2367
_journal_paper_doi 10.1021/ja01409a003
_journal_volume 49
_journal_year 1927
_chemical_compound_source synthetic
_chemical_formula_structural 'Hg2 I2'
_chemical_formula_sum 'Hg2 I2'
_chemical_name_mineral Moschelite
_chemical_name_systematic 'Dimercury(I) iodide'
_space_group_IT_number 119
_symmetry_cell_setting tetragonal
_symmetry_Int_Tables_number 119
_symmetry_space_group_name_Hall 'I -4 -2'
_symmetry_space_group_name_H-M 'I -4 m 2'
_cell_angle_alpha 90
_cell_angle_beta 90
_cell_angle_gamma 90
_cell_formula_units_Z 2
_cell_length_a 4.92
_cell_length_b 4.92
_cell_length_c 11.64
_cell_volume 281.8
_exptl_crystal_density_meas 7.7
_cod_database_code 1011075
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
Hg1 Hg1+ 4 e 0. 0. 0.117 1. 0 d
I1 I1- 4 e 0. 0. 0.353 1. 0 d
loop_
_atom_type_symbol
_atom_type_oxidation_number
Hg1+ 1.000
I1- -1.000
|