file_name stringlengths 11 11 | content stringlengths 1.16k 56.6M |
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1011176.cif | #------------------------------------------------------------------------------
#$Date: 2013-03-28 18:17:04 +0200 (Thu, 28 Mar 2013) $
#$Revision: 77586 $
#$URL: svn://www.crystallography.net/cod/cif/1/01/11/1011176.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_1011176
loop_
_publ_author_name
'Machatschki, F'
_publ_section_title
;
Die Kristallstruktur von Tiefquarz Si O2 und Aluminiumorthoarsenat Al
As O4
;
_journal_coden_ASTM ZEKGAX
_journal_name_full
;
Zeitschrift fuer Kristallographie, Kristallgeometrie, Kristallphysik,
Kristallchemie (-144,1977)
;
_journal_page_first 222
_journal_page_last 230
_journal_volume 94
_journal_year 1936
_chemical_formula_structural 'Si O2'
_chemical_formula_sum 'O2 Si'
_chemical_name_mineral 'Quartz low'
_chemical_name_systematic 'Silicon oxide - $-alpha'
_symmetry_cell_setting trigonal
_symmetry_Int_Tables_number 154
_symmetry_space_group_name_H-M 'P 32 2 1 S'
_cell_angle_alpha 90
_cell_angle_beta 90
_cell_angle_gamma 120
_cell_formula_units_Z 3
_cell_length_a 4.9
_cell_length_b 4.9
_cell_length_c 5.4
_cell_volume 112.3
_exptl_crystal_density_meas 2.66
_cod_database_code 1011176
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
y,x,2/3-z
-y,x-y,2/3+z
-x,y-x,1/3-z
y-x,-x,1/3+z
x-y,-y,-z
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_symmetry_multiplicity
_atom_site_Wyckoff_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
_atom_site_attached_hydrogens
_atom_site_calc_flag
Si1 Si4+ 3 a 0.469(3) 0. 0. 1. 0 d
O1 O2- 6 c 0.403(6) 0.253(6) 0.122(6) 1. 0 d
loop_
_atom_type_symbol
_atom_type_oxidation_number
Si4+ 4.000
O2- -2.000
|
1011177.cif | #------------------------------------------------------------------------------
#$Date: 2016-02-14 16:26:36 +0200 (Sun, 14 Feb 2016) $
#$Revision: 176435 $
#$URL: svn://www.crystallography.net/cod/cif/1/01/11/1011177.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_1011177
loop_
_publ_author_name
'Beevers, C A'
'Lipson, H'
_publ_section_title 'Crystal structure of the alums'
_journal_coden_ASTM NATUAS
_journal_name_full 'Nature (London)'
_journal_page_first 327
_journal_page_last 327
_journal_volume 134
_journal_year 1934
_chemical_compound_source 'alum - synthetic'
_chemical_formula_structural 'K Al (S O4)2 (H2 O)12'
_chemical_formula_sum 'Al H24 K O20 S2'
_chemical_name_mineral Alum-K
_chemical_name_systematic
;
Potassium aluminium sulfate(VI) dodecahydrate
;
_space_group_IT_number 205
_symmetry_cell_setting cubic
_symmetry_Int_Tables_number 205
_symmetry_space_group_name_Hall '-P 2ac 2ab 3'
_symmetry_space_group_name_H-M 'P a -3'
_cell_angle_alpha 90
_cell_angle_beta 90
_cell_angle_gamma 90
_cell_formula_units_Z 4
_cell_length_a 12.18
_cell_length_b 12.18
_cell_length_c 12.18
_cell_volume 1806.9
_exptl_crystal_density_meas 1.76
_cod_original_formula_sum 'H24 Al K O20 S2'
_cod_database_code 1011177
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
K1 K1+ 4 b 0.5 0.5 0.5 1. 0 d
Al1 Al3+ 4 a 0. 0. 0. 1. 0 d
S1 S6+ 8 c 0.31 0.31 0.31 1. 0 d
O1 O2- 8 c 0.24 0.24 0.24 1. 0 d
O2 O2- 24 d 0.3 0.27 0.43 1. 0 d
O3 O2- 24 d 0.04 0.13 0.3 1. 2 d
O4 O2- 24 d 0.02 -0.02 0.16 1. 2 d
loop_
_atom_type_symbol
_atom_type_oxidation_number
K1+ 1.000
Al3+ 3.000
S6+ 6.000
O2- -2.000
H1+ 1.000
|
1011178.cif | #------------------------------------------------------------------------------
#$Date: 2016-02-14 16:26:36 +0200 (Sun, 14 Feb 2016) $
#$Revision: 176435 $
#$URL: svn://www.crystallography.net/cod/cif/1/01/11/1011178.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_1011178
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 Freiberg, Saxony'
_chemical_formula_structural 'Fe.95 S1.05'
_chemical_formula_sum 'Fe0.95 S1.05'
_chemical_name_mineral 'Pyrrhotite 1T subcell'
_chemical_name_systematic 'Iron sulfide (.95/1.05)'
_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 3.43
_cell_length_b 3.43
_cell_length_c 5.68
_cell_volume 57.9
_exptl_crystal_density_meas 4.61
_cod_original_formula_sum 'Fe.95 S1.05'
_cod_database_code 1011178
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
Fe1 Fe2+ 2 a 0. 0. 0. 0.95 0 d
S1 S2- 2 a 0. 0. 0. 0.05 0 d
S2 S2- 2 c 0.3333 0.6667 0.25 1. 0 d
loop_
_atom_type_symbol
_atom_type_oxidation_number
Fe2+ 2.200
S2- -2.000
|
1011179.cif | #------------------------------------------------------------------------------
#$Date: 2016-02-14 16:26:36 +0200 (Sun, 14 Feb 2016) $
#$Revision: 176435 $
#$URL: svn://www.crystallography.net/cod/cif/1/01/11/1011179.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_1011179
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 'Fe1.05 S.95'
_chemical_formula_sum 'Fe1.05 S0.95'
_chemical_name_mineral Pyrrhotite
_chemical_name_systematic 'Iron sulfide (1.05/.95)'
_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 3.43
_cell_length_b 3.43
_cell_length_c 5.79
_cell_volume 59.0
_exptl_crystal_density_meas 4.6
_cod_original_formula_sum 'Fe1.05 S.95'
_cod_database_code 1011179
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
Fe1 Fe2+ 2 a 0. 0. 0. 1. 0 d
Fe2 Fe2+ 2 c 0.3333 0.6667 0.25 0.05 0 d
S1 S2- 2 c 0.3333 0.6667 0.25 0.95 0 d
loop_
_atom_type_symbol
_atom_type_oxidation_number
Fe2+ 1.800
S2- -2.000
|
1011180.cif | #------------------------------------------------------------------------------
#$Date: 2015-01-27 21:58:39 +0200 (Tue, 27 Jan 2015) $
#$Revision: 130149 $
#$URL: svn://www.crystallography.net/cod/cif/1/01/11/1011180.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_1011180
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 Del Norte Co., California'
_chemical_formula_structural 'Fe S'
_chemical_formula_sum 'Fe S'
_chemical_name_mineral 'Troilite subcell'
_chemical_name_systematic 'Iron 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 3.43
_cell_length_b 3.43
_cell_length_c 5.79
_cell_volume 59.0
_exptl_crystal_density_meas 4.74
_cod_database_code 1011180
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
Fe1 Fe2+ 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
Fe2+ 2.000
S2- -2.000
|
1011181.cif | #------------------------------------------------------------------------------
#$Date: 2015-01-27 21:58:39 +0200 (Tue, 27 Jan 2015) $
#$Revision: 130149 $
#$URL: svn://www.crystallography.net/cod/cif/1/01/11/1011181.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_1011181
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 Bavaria, Germany and Sudbury, Canada'
_chemical_formula_structural 'Fe Ni S2'
_chemical_formula_sum 'Fe Ni S2'
_chemical_name_mineral Pentlandite
_chemical_name_systematic 'Iron nickel sulfide'
_space_group_IT_number 225
_symmetry_cell_setting cubic
_symmetry_Int_Tables_number 225
_symmetry_space_group_name_Hall '-F 4 2 3'
_symmetry_space_group_name_H-M 'F m -3 m'
_cell_angle_alpha 90
_cell_angle_beta 90
_cell_angle_gamma 90
_cell_formula_units_Z 16
_cell_length_a 10.04(7)
_cell_length_b 10.04(7)
_cell_length_c 10.04(7)
_cell_volume 1012.0
_exptl_crystal_density_meas 4.93
_cod_database_code 1011181
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
Fe1 Fe2+ 8 c 0.25 0.25 0.25 0.5 0 d
Fe2 Fe2+ 24 e 0.25 0. 0. 0.5 0 d
Ni1 Ni2+ 8 c 0.25 0.25 0.25 0.5 0 d
Ni2 Ni2+ 24 e 0.25 0. 0. 0.5 0 d
S1 S2- 32 f 0.125 0.125 0.125 1. 0 d
loop_
_atom_type_symbol
_atom_type_oxidation_number
Fe2+ 2.000
Ni2+ 2.000
S2- -2.000
|
1011182.cif | #------------------------------------------------------------------------------
#$Date: 2016-02-07 20:15:22 +0200 (Sun, 07 Feb 2016) $
#$Revision: 176254 $
#$URL: svn://www.crystallography.net/cod/cif/1/01/11/1011182.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_1011182
loop_
_publ_author_name
'Watanab\'e, Tokunosuk\'e'
_publ_section_title
;
The crystal structure of sulphohalite
;
_journal_coden_ASTM PIATA8
_journal_issue 9
_journal_name_full 'Proceedings of the Imperial Academy (Tokyo)'
_journal_page_first 575
_journal_page_last 577
_journal_paper_doi 10.2183/pjab1912.10.575
_journal_volume 10
_journal_year 1934
_chemical_compound_source 'from Searles Lake, California, USA'
_chemical_formula_structural 'Na6 (S O4)2 F Cl'
_chemical_formula_sum 'Cl F Na6 O8 S2'
_chemical_name_mineral Sulphohalite
_chemical_name_systematic 'Sodium bis(sulfate(VI)) fluoride chloride'
_space_group_IT_number 225
_symmetry_cell_setting cubic
_symmetry_Int_Tables_number 225
_symmetry_space_group_name_Hall '-F 4 2 3'
_symmetry_space_group_name_H-M 'F m -3 m'
_cell_angle_alpha 90
_cell_angle_beta 90
_cell_angle_gamma 90
_cell_formula_units_Z 4
_cell_length_a 10.15
_cell_length_b 10.15
_cell_length_c 10.15
_cell_volume 1045.7
_exptl_crystal_density_meas 2.43
_cod_database_code 1011182
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
y,z,x
z,x,y
x,z,y
y,x,z
z,y,x
x,-y,-z
y,-z,-x
z,-x,-y
x,-z,-y
y,-x,-z
z,-y,-x
-x,y,-z
-y,z,-x
-z,x,-y
-x,z,-y
-y,x,-z
-z,y,-x
-x,-y,z
-y,-z,x
-z,-x,y
-x,-z,y
-y,-x,z
-z,-y,x
-x,-y,-z
-y,-z,-x
-z,-x,-y
-x,-z,-y
-y,-x,-z
-z,-y,-x
-x,y,z
-y,z,x
-z,x,y
-x,z,y
-y,x,z
-z,y,x
x,-y,z
y,-z,x
z,-x,y
x,-z,y
y,-x,z
z,-y,x
x,y,-z
y,z,-x
z,x,-y
x,z,-y
y,x,-z
z,y,-x
x,1/2+y,1/2+z
1/2+x,y,1/2+z
1/2+x,1/2+y,z
y,1/2+z,1/2+x
1/2+y,z,1/2+x
1/2+y,1/2+z,x
z,1/2+x,1/2+y
1/2+z,x,1/2+y
1/2+z,1/2+x,y
x,1/2+z,1/2+y
1/2+x,z,1/2+y
1/2+x,1/2+z,y
y,1/2+x,1/2+z
1/2+y,x,1/2+z
1/2+y,1/2+x,z
z,1/2+y,1/2+x
1/2+z,y,1/2+x
1/2+z,1/2+y,x
x,1/2-y,1/2-z
1/2+x,-y,1/2-z
1/2+x,1/2-y,-z
y,1/2-z,1/2-x
1/2+y,-z,1/2-x
1/2+y,1/2-z,-x
z,1/2-x,1/2-y
1/2+z,-x,1/2-y
1/2+z,1/2-x,-y
x,1/2-z,1/2-y
1/2+x,-z,1/2-y
1/2+x,1/2-z,-y
y,1/2-x,1/2-z
1/2+y,-x,1/2-z
1/2+y,1/2-x,-z
z,1/2-y,1/2-x
1/2+z,-y,1/2-x
1/2+z,1/2-y,-x
-x,1/2+y,1/2-z
1/2-x,y,1/2-z
1/2-x,1/2+y,-z
-y,1/2+z,1/2-x
1/2-y,z,1/2-x
1/2-y,1/2+z,-x
-z,1/2+x,1/2-y
1/2-z,x,1/2-y
1/2-z,1/2+x,-y
-x,1/2+z,1/2-y
1/2-x,z,1/2-y
1/2-x,1/2+z,-y
-y,1/2+x,1/2-z
1/2-y,x,1/2-z
1/2-y,1/2+x,-z
-z,1/2+y,1/2-x
1/2-z,y,1/2-x
1/2-z,1/2+y,-x
-x,1/2-y,1/2+z
1/2-x,-y,1/2+z
1/2-x,1/2-y,z
-y,1/2-z,1/2+x
1/2-y,-z,1/2+x
1/2-y,1/2-z,x
-z,1/2-x,1/2+y
1/2-z,-x,1/2+y
1/2-z,1/2-x,y
-x,1/2-z,1/2+y
1/2-x,-z,1/2+y
1/2-x,1/2-z,y
-y,1/2-x,1/2+z
1/2-y,-x,1/2+z
1/2-y,1/2-x,z
-z,1/2-y,1/2+x
1/2-z,-y,1/2+x
1/2-z,1/2-y,x
-x,1/2-y,1/2-z
1/2-x,-y,1/2-z
1/2-x,1/2-y,-z
-y,1/2-z,1/2-x
1/2-y,-z,1/2-x
1/2-y,1/2-z,-x
-z,1/2-x,1/2-y
1/2-z,-x,1/2-y
1/2-z,1/2-x,-y
-x,1/2-z,1/2-y
1/2-x,-z,1/2-y
1/2-x,1/2-z,-y
-y,1/2-x,1/2-z
1/2-y,-x,1/2-z
1/2-y,1/2-x,-z
-z,1/2-y,1/2-x
1/2-z,-y,1/2-x
1/2-z,1/2-y,-x
-x,1/2+y,1/2+z
1/2-x,y,1/2+z
1/2-x,1/2+y,z
-y,1/2+z,1/2+x
1/2-y,z,1/2+x
1/2-y,1/2+z,x
-z,1/2+x,1/2+y
1/2-z,x,1/2+y
1/2-z,1/2+x,y
-x,1/2+z,1/2+y
1/2-x,z,1/2+y
1/2-x,1/2+z,y
-y,1/2+x,1/2+z
1/2-y,x,1/2+z
1/2-y,1/2+x,z
-z,1/2+y,1/2+x
1/2-z,y,1/2+x
1/2-z,1/2+y,x
x,1/2-y,1/2+z
1/2+x,-y,1/2+z
1/2+x,1/2-y,z
y,1/2-z,1/2+x
1/2+y,-z,1/2+x
1/2+y,1/2-z,x
z,1/2-x,1/2+y
1/2+z,-x,1/2+y
1/2+z,1/2-x,y
x,1/2-z,1/2+y
1/2+x,-z,1/2+y
1/2+x,1/2-z,y
y,1/2-x,1/2+z
1/2+y,-x,1/2+z
1/2+y,1/2-x,z
z,1/2-y,1/2+x
1/2+z,-y,1/2+x
1/2+z,1/2-y,x
x,1/2+y,1/2-z
1/2+x,y,1/2-z
1/2+x,1/2+y,-z
y,1/2+z,1/2-x
1/2+y,z,1/2-x
1/2+y,1/2+z,-x
z,1/2+x,1/2-y
1/2+z,x,1/2-y
1/2+z,1/2+x,-y
x,1/2+z,1/2-y
1/2+x,z,1/2-y
1/2+x,1/2+z,-y
y,1/2+x,1/2-z
1/2+y,x,1/2-z
1/2+y,1/2+x,-z
z,1/2+y,1/2-x
1/2+z,y,1/2-x
1/2+z,1/2+y,-x
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_symmetry_multiplicity
_atom_site_Wyckoff_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
_atom_site_attached_hydrogens
_atom_site_calc_flag
Na1 Na1+ 24 e 0.225 0. 0. 1. 0 d
S1 S6+ 8 c 0.25 0.25 0.25 1. 0 d
O1 O2- 32 f 0.165 0.165 0.165 1. 0 d
F1 F1- 4 b 0.5 0.5 0.5 1. 0 d
Cl1 Cl1- 4 a 0. 0. 0. 1. 0 d
loop_
_atom_type_symbol
_atom_type_oxidation_number
Na1+ 1.000
S6+ 6.000
O2- -2.000
F1- -1.000
Cl1- -1.000
|
1011183.cif | #------------------------------------------------------------------------------
#$Date: 2015-01-27 21:58:39 +0200 (Tue, 27 Jan 2015) $
#$Revision: 130149 $
#$URL: svn://www.crystallography.net/cod/cif/1/01/11/1011183.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_1011183
loop_
_publ_author_name
'Ito, T'
'Sawada, H'
_publ_section_title 'The crystal structure of tellurite (Te O2)'
_journal_coden_ASTM ZEKGAX
_journal_name_full
;
Zeitschrift fuer Kristallographie, Kristallgeometrie, Kristallphysik,
Kristallchemie (-144,1977)
;
_journal_page_first 13
_journal_page_last 25
_journal_volume 102
_journal_year 1940
_chemical_compound_source
;
from Rendaizi mine, Izu Peninsula, Shizuoka Prefecture
;
_chemical_formula_structural 'Te O2'
_chemical_formula_sum 'O2 Te'
_chemical_name_mineral Tellurite
_chemical_name_systematic 'Tellurium oxide'
_space_group_IT_number 61
_symmetry_cell_setting orthorhombic
_symmetry_Int_Tables_number 61
_symmetry_space_group_name_Hall '-P 2bc 2ac'
_symmetry_space_group_name_H-M 'P c a b'
_cell_angle_alpha 90
_cell_angle_beta 90
_cell_angle_gamma 90
_cell_formula_units_Z 8
_cell_length_a 5.5
_cell_length_b 11.75
_cell_length_c 5.59
_cell_volume 361.3
_exptl_crystal_density_meas 4.9
_cod_database_code 1011183
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
1/2+x,-y,1/2-z
-x,1/2-y,1/2+z
1/2-x,1/2+y,-z
-x,-y,-z
1/2-x,y,1/2+z
x,1/2+y,1/2-z
1/2+x,1/2-y,z
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_symmetry_multiplicity
_atom_site_Wyckoff_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
_atom_site_attached_hydrogens
_atom_site_calc_flag
Te1 Te4+ 8 c 0.0275 0.1183 -0.1156 1. 0 d
O1 O2- 8 c 0.24 -0.022 0.235 1. 0 d
O2 O2- 8 c 0.164 0.174 0.535 1. 0 d
loop_
_atom_type_symbol
_atom_type_oxidation_number
Te4+ 4.000
O2- -2.000
|
1011184.cif | #------------------------------------------------------------------------------
#$Date: 2016-02-18 17:37:37 +0200 (Thu, 18 Feb 2016) $
#$Revision: 176729 $
#$URL: svn://www.crystallography.net/cod/cif/1/01/11/1011184.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_1011184
loop_
_publ_author_name
'Zachariasen, W H'
'Ziegler, G E'
_publ_section_title
;
The crystal structure of anhydrous sodium sulfate Na2 S O4
;
_journal_coden_ASTM ZEKGAX
_journal_name_full
;
Zeitschrift fuer Kristallographie, Kristallgeometrie, Kristallphysik,
Kristallchemie (-144,1977)
;
_journal_page_first 92
_journal_page_last 101
_journal_volume 81
_journal_year 1932
_chemical_compound_source synthetic
_chemical_formula_structural 'Na2 (S O4)'
_chemical_formula_sum 'Na2 O4 S'
_chemical_name_mineral Thenardite
_chemical_name_systematic 'Sodium sulfate(VI)'
_space_group_IT_number 70
_symmetry_cell_setting orthorhombic
_symmetry_space_group_name_Hall '-F 2uv 2vw'
_symmetry_space_group_name_H-M 'F d d d :2'
_cell_angle_alpha 90
_cell_angle_beta 90
_cell_angle_gamma 90
_cell_formula_units_Z 8
_cell_length_a 5.85
_cell_length_b 12.29
_cell_length_c 9.75
_cell_volume 701.0
_exptl_crystal_density_meas 2.66
_cod_original_sg_symbol_H-M 'F d d d Z'
_cod_database_code 1011184
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
x,1/4-y,1/4-z
1/4-x,y,1/4-z
1/4-x,1/4-y,z
-x,-y,-z
-x,3/4+y,3/4+z
3/4+x,-y,3/4+z
3/4+x,3/4+y,-z
x,1/2+y,1/2+z
1/2+x,y,1/2+z
1/2+x,1/2+y,z
x,3/4-y,3/4-z
1/2+x,1/4-y,3/4-z
1/2+x,3/4-y,1/4-z
1/4-x,1/2+y,3/4-z
3/4-x,y,3/4-z
3/4-x,1/2+y,1/4-z
1/4-x,3/4-y,1/2+z
3/4-x,1/4-y,1/2+z
3/4-x,3/4-y,z
-x,1/2-y,1/2-z
1/2-x,-y,1/2-z
1/2-x,1/2-y,-z
-x,1/4+y,1/4+z
1/2-x,3/4+y,1/4+z
1/2-x,1/4+y,3/4+z
3/4+x,1/2-y,1/4+z
1/4+x,-y,1/4+z
1/4+x,1/2-y,3/4+z
3/4+x,1/4+y,1/2-z
1/4+x,3/4+y,1/2-z
1/4+x,1/4+y,-z
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_symmetry_multiplicity
_atom_site_Wyckoff_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
_atom_site_attached_hydrogens
_atom_site_calc_flag
S1 S6+ 8 a 0.125 0.125 0.125 1. 0 d
Na1 Na1+ 16 g 0.125 0.125 0.436(5) 1. 0 d
O1 O2- 32 h -0.022(13) 0.056(3) 0.214(8) 1. 0 d
loop_
_atom_type_symbol
_atom_type_oxidation_number
S6+ 6.000
Na1+ 1.000
O2- -2.000
|
1011185.cif | #------------------------------------------------------------------------------
#$Date: 2015-01-27 21:58:39 +0200 (Tue, 27 Jan 2015) $
#$Revision: 130149 $
#$URL: svn://www.crystallography.net/cod/cif/1/01/11/1011185.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_1011185
loop_
_publ_author_name
'Pauling, L'
_publ_section_title 'The structure of sodalite and helvite'
_journal_coden_ASTM ZEKGAX
_journal_name_full
;
Zeitschrift fuer Kristallographie, Kristallgeometrie, Kristallphysik,
Kristallchemie (-144,1977)
;
_journal_page_first 213
_journal_page_last 225
_journal_volume 74
_journal_year 1930
_chemical_compound_source 'from Bancroft, Ontario'
_chemical_formula_structural 'Na8 (Al6 Si6 O24) Cl2'
_chemical_formula_sum 'Al6 Cl2 Na8 O24 Si6'
_chemical_name_mineral Sodalite
_chemical_name_systematic
;
Octasodium tecto-hexaalumohexasilicate dichloride
;
_space_group_IT_number 218
_symmetry_cell_setting cubic
_symmetry_Int_Tables_number 218
_symmetry_space_group_name_Hall 'P -4n 2 3'
_symmetry_space_group_name_H-M 'P -4 3 n'
_cell_angle_alpha 90
_cell_angle_beta 90
_cell_angle_gamma 90
_cell_formula_units_Z 1
_cell_length_a 8.87
_cell_length_b 8.87
_cell_length_c 8.87
_cell_volume 697.9
_exptl_crystal_density_meas 2.3
_cod_database_code 1011185
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
y,z,x
z,x,y
-x,y,-z
-y,z,-x
-z,x,-y
x,-y,-z
y,-z,-x
z,-x,-y
-x,-y,z
-y,-z,x
-z,-x,y
1/2+x,1/2+z,1/2+y
1/2+y,1/2+x,1/2+z
1/2+z,1/2+y,1/2+x
1/2-x,1/2-z,1/2+y
1/2-y,1/2-x,1/2+z
1/2-z,1/2-y,1/2+x
1/2+x,1/2-z,1/2-y
1/2+y,1/2-x,1/2-z
1/2+z,1/2-y,1/2-x
1/2-x,1/2+z,1/2-y
1/2-y,1/2+x,1/2-z
1/2-z,1/2+y,1/2-x
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_symmetry_multiplicity
_atom_site_Wyckoff_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
_atom_site_attached_hydrogens
_atom_site_calc_flag
Cl1 Cl1- 2 a 0. 0. 0. 1. 0 d
Na1 Na1+ 8 e 0.175 0.175 0.175 1. 0 d
Si1 Si4+ 6 d 0.25 0. 0.5 1. 0 d
Al1 Al3+ 6 c 0.25 0.5 0. 1. 0 d
O1 O2- 24 i 0.135 0.44 0.15 1. 0 d
loop_
_atom_type_symbol
_atom_type_oxidation_number
Cl1- -1.000
Na1+ 1.000
Si4+ 4.000
Al3+ 3.000
O2- -2.000
|
1011186.cif | #------------------------------------------------------------------------------
#$Date: 2015-01-27 21:58:39 +0200 (Tue, 27 Jan 2015) $
#$Revision: 130149 $
#$URL: svn://www.crystallography.net/cod/cif/1/01/11/1011186.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_1011186
loop_
_publ_author_name
'Zachariasen, W H'
'Ziegler, G E'
_publ_section_title
;
The crystal structure of potassium chromate K2 Cr O4
;
_journal_coden_ASTM ZEKGAX
_journal_name_full
;
Zeitschrift fuer Kristallographie, Kristallgeometrie, Kristallphysik,
Kristallchemie (-144,1977)
;
_journal_page_first 164
_journal_page_last 173
_journal_volume 80
_journal_year 1931
_chemical_compound_source synthetic
_chemical_formula_structural 'K2 (Cr O4)'
_chemical_formula_sum 'Cr K2 O4'
_chemical_name_mineral Tarapacaite
_chemical_name_systematic 'Potassium chromate'
_space_group_IT_number 62
_symmetry_cell_setting orthorhombic
_symmetry_Int_Tables_number 62
_symmetry_space_group_name_Hall '-P 2n 2a'
_symmetry_space_group_name_H-M 'P m c n'
_cell_angle_alpha 90
_cell_angle_beta 90
_cell_angle_gamma 90
_cell_formula_units_Z 4
_cell_length_a 5.92
_cell_length_b 10.4
_cell_length_c 7.61
_cell_volume 468.5
_exptl_crystal_density_meas 2.74
_cod_database_code 1011186
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
1/2-x,1/2-y,1/2+z
1/2+x,-y,-z
-x,1/2+y,1/2-z
-x,-y,-z
1/2+x,1/2+y,1/2-z
1/2-x,y,z
x,1/2-y,1/2+z
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_symmetry_multiplicity
_atom_site_Wyckoff_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
_atom_site_attached_hydrogens
_atom_site_calc_flag
K1 K1+ 4 c 0.25 0.083 0.355 1. 0 d
K2 K1+ 4 c 0.25 -0.306 0.5 1. 0 d
Cr1 Cr6+ 4 c 0.25 0.083 -0.231 1. 0 d
O1 O2- 4 c 0.25 0.083 -0.019 1. 0 d
O2 O2- 4 c 0.25 -0.061 -0.3 1. 0 d
O3 O2- 8 d 0.028 0.156 -0.3 1. 0 d
loop_
_atom_type_symbol
_atom_type_oxidation_number
K1+ 1.000
Cr6+ 6.000
O2- -2.000
|
1011187.cif | #------------------------------------------------------------------------------
#$Date: 2015-01-27 21:58:39 +0200 (Tue, 27 Jan 2015) $
#$Revision: 130149 $
#$URL: svn://www.crystallography.net/cod/cif/1/01/11/1011187.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_1011187
loop_
_publ_author_name
'Taylor, W H'
_publ_section_title
;
The structure of sanidine and other felspars
;
_journal_coden_ASTM ZEKGAX
_journal_name_full
;
Zeitschrift fuer Kristallographie, Kristallgeometrie, Kristallphysik,
Kristallchemie (-144,1977)
;
_journal_page_first 464
_journal_page_last 481
_journal_volume 87
_journal_year 1934
_chemical_compound_source 'from Mt. Vesuvius, Italy'
_chemical_formula_structural 'K (Al Si3 O8)'
_chemical_formula_sum 'Al K O8 Si3'
_chemical_name_mineral Sanidine
_chemical_name_systematic 'Potassium tecto-alumotrisilicate'
_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 116.1
_cell_angle_gamma 90
_cell_formula_units_Z 4
_cell_length_a 8.45
_cell_length_b 12.95
_cell_length_c 7.1
_cell_volume 697.7
_exptl_crystal_density_meas 2.57
_cod_database_code 1011187
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
O1 O2- 4 g 0. 0.139 0. 1. 0 d
O2 O2- 4 i 0.658 0. 0.237 1. 0 d
O3 O2- 8 j 0.821 0.153 0.237 1. 0 d
O4 O2- 8 j 0. 0.319 0.251 1. 0 d
O5 O2- 8 j 0.152 0.125 0.417 1. 0 d
Si1 Si4+ 8 j 0. 0.186 0.217 0.75 0 d
Si2 Si4+ 8 j 0.702 0.111 0.347 0.75 0 d
Al1 Al3+ 8 j 0. 0.186 0.217 0.25 0 d
Al2 Al3+ 8 j 0.702 0.111 0.347 0.25 0 d
K1 K1+ 4 i 0.294 0. 0.139 1. 0 d
loop_
_atom_type_symbol
_atom_type_oxidation_number
O2- -2.000
Si4+ 4.000
Al3+ 3.000
K1+ 1.000
|
1011188.cif | #------------------------------------------------------------------------------
#$Date: 2015-01-27 21:58:39 +0200 (Tue, 27 Jan 2015) $
#$Revision: 130149 $
#$URL: svn://www.crystallography.net/cod/cif/1/01/11/1011188.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_1011188
loop_
_publ_author_name
'Hofmann, W'
_publ_section_title
;
Strukturelle und morphologische Zusammenhaenge bei Erzen vom Formeltyp
ABC2
;
_journal_coden_ASTM ZEKGAX
_journal_name_full
;
Zeitschrift fuer Kristallographie, Kristallgeometrie, Kristallphysik,
Kristallchemie (-144,1977)
;
_journal_page_first 177
_journal_page_last 203
_journal_volume 84
_journal_year 1932
_chemical_compound_source
;
from Guadiz, Spain and Wolfsberg, Harz, Germany
;
_chemical_formula_structural 'Sb Cu S2'
_chemical_formula_sum 'Cu S2 Sb'
_chemical_name_mineral Wolfsbergite
_chemical_name_systematic 'Antimony copper(I) sulfide'
_space_group_IT_number 62
_symmetry_cell_setting orthorhombic
_symmetry_Int_Tables_number 62
_symmetry_space_group_name_Hall '-P 2ac 2n'
_symmetry_space_group_name_H-M 'P n m a'
_cell_angle_alpha 90
_cell_angle_beta 90
_cell_angle_gamma 90
_cell_formula_units_Z 4
_cell_length_a 6.008(10)
_cell_length_b 3.784(10)
_cell_length_c 14.456(30)
_cell_volume 328.6
_exptl_crystal_density_meas 4.9(10)
_cod_database_code 1011188
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
1/2+x,1/2-y,1/2-z
-x,1/2+y,-z
1/2-x,-y,1/2+z
-x,-y,-z
1/2-x,1/2+y,1/2+z
x,1/2-y,z
1/2+x,y,1/2-z
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_symmetry_multiplicity
_atom_site_Wyckoff_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
_atom_site_attached_hydrogens
_atom_site_calc_flag
Cu1 Cu1+ 4 c 0.75(1) 0.75 0.175(5) 1. 0 d
Sb1 Sb3+ 4 c 0.228(5) 0.25 0.063(2) 1. 0 d
S1 S2- 4 c 0.625(15) 0.25 0.097(5) 1. 0 d
S2 S2- 4 c 0.125(15) 0.75 0.175(5) 1. 0 d
loop_
_atom_type_symbol
_atom_type_oxidation_number
Cu1+ 1.000
Sb3+ 3.000
S2- -2.000
|
1011189.cif | #------------------------------------------------------------------------------
#$Date: 2015-01-27 21:58:39 +0200 (Tue, 27 Jan 2015) $
#$Revision: 130149 $
#$URL: svn://www.crystallography.net/cod/cif/1/01/11/1011189.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_1011189
loop_
_publ_author_name
'Beevers, C. A.'
'Lipson, H.'
_publ_section_title
;
The crystal structure of nickel sulphate hexahydrate NiSO4 * 6H2O
Locality: synthetic
;
_journal_name_full 'Zeitschrift fur Kristallographie'
_journal_page_first 123
_journal_page_last 135
_journal_volume 83
_journal_year 1932
_chemical_compound_source 'synthetic by slow evaporation at RT'
_chemical_formula_structural 'Ni (S O4) (H2 O)6'
_chemical_formula_sum 'H12 Ni O10 S'
_chemical_name_mineral Retgersite
_chemical_name_systematic 'Nickel sulfate(VI) hexahydrate'
_space_group_IT_number 92
_symmetry_cell_setting tetragonal
_symmetry_Int_Tables_number 92
_symmetry_space_group_name_Hall 'P 4abw 2nw'
_symmetry_space_group_name_H-M 'P 41 21 2'
_cell_angle_alpha 90
_cell_angle_beta 90
_cell_angle_gamma 90
_cell_formula_units_Z 4
_cell_length_a 6.8
_cell_length_b 6.8
_cell_length_c 18.29999
_cell_volume 846.2
_exptl_crystal_density_meas 2.07
_cod_database_code 1011189
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
-x,-y,1/2+z
1/2-y,1/2+x,1/4+z
1/2+y,1/2-x,3/4+z
y,x,-z
-y,-x,1/2-z
1/2-x,1/2+y,1/4-z
1/2+x,1/2-y,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
Ni1 Ni2+ 4 a 0.71 0.71 0. 1. 0 d
S1 S6+ 4 a 0.21 0.21 0. 1. 0 d
O1 O2- 8 b 0.12 0.12 0.068 1. 0 d
O2 O2- 8 b 0.43 0.17 0. 1. 0 d
O3 O2- 8 b 0.67 0.45 0.054 1. 2 d
O4 O2- 8 b 0.97 0.75 0.054 1. 2 d
O5 O2- 8 b 0.56 0.86 0.077 1. 2 d
loop_
_atom_type_symbol
_atom_type_oxidation_number
Ni2+ 2.000
S6+ 6.000
O2- -2.000
H1+ 1.000
|
1011190.cif | #------------------------------------------------------------------------------
#$Date: 2016-02-14 16:26:36 +0200 (Sun, 14 Feb 2016) $
#$Revision: 176435 $
#$URL: svn://www.crystallography.net/cod/cif/1/01/11/1011190.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_1011190
loop_
_publ_author_name
'Zedlitz, O'
_publ_section_title
;
Die Kristallstruktur von Romeit und Schneebergit
;
_journal_coden_ASTM ZEKGAX
_journal_name_full
;
Zeitschrift fuer Kristallographie, Kristallgeometrie, Kristallphysik,
Kristallchemie (-144,1977)
;
_journal_page_first 253
_journal_page_last 263
_journal_volume 81
_journal_year 1932
_chemical_compound_source 'from St. Marcel, Piemont, Italy'
_chemical_formula_structural 'Ca Na (Sb2 O6) (O H)'
_chemical_formula_sum 'Ca H Na O7 Sb2'
_chemical_name_mineral Romeite
_chemical_name_systematic 'Sodium calcium diantimonate hydroxide'
_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 10.272(8)
_cell_length_b 10.272(8)
_cell_length_c 10.272(8)
_cell_volume 1083.8
_exptl_crystal_density_meas 5.07
_cod_original_sg_symbol_H-M 'F d -3 m S'
_cod_original_formula_sum 'H Ca Na O7 Sb2'
_cod_database_code 1011190
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
Ca1 Ca2+ 16 c 0.125 0.125 0.125 0.5 0 d
Na1 Na1+ 16 c 0.125 0.125 0.125 0.5 0 d
Sb1 Sb5+ 16 d 0.125 0.375 0.875 1. 0 d
O1 O2- 48 f 0.3 0. 0. 1. 0 d
O2 O2- 8 a 0. 0.5 0.5 1. 1 d
H1 H1+ 8 a -1. -1. -1. 1. 0 dum
loop_
_atom_type_symbol
_atom_type_oxidation_number
Ca2+ 2.000
Na1+ 1.000
Sb5+ 5.000
O2- -2.000
H1+ 1.000
|
1011191.cif | #------------------------------------------------------------------------------
#$Date: 2015-01-27 21:58:39 +0200 (Tue, 27 Jan 2015) $
#$Revision: 130149 $
#$URL: svn://www.crystallography.net/cod/cif/1/01/11/1011191.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_1011191
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 'Li Al (Si2 O6)'
_chemical_formula_sum 'Al Li O6 Si2'
_chemical_name_mineral Spodumene
_chemical_name_systematic 'Lithium aluminium catena-disilicate *'
_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 69.67
_cell_angle_gamma 90
_cell_formula_units_Z 4
_cell_length_a 9.5
_cell_length_b 8.3
_cell_length_c 5.24
_cell_volume 387.4
_exptl_crystal_density_meas 3.12
_cod_database_code 1011191
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
Li1 Li1+ 4 e 0. -0.31 0.25 1. 0 d
Al1 Al3+ 4 e 0. 0.09 0.25 1. 0 d
Si1 Si4+ 8 f 0.21 0.41 0.25 1. 0 d
O1 O2- 8 f 0.39 0.41 0.14 1. 0 d
O2 O2- 8 f 0.13 0.25 0.32 1. 0 d
O3 O2- 8 f 0.14 0.49 0. 1. 0 d
loop_
_atom_type_symbol
_atom_type_oxidation_number
Li1+ 1.000
Al3+ 3.000
Si4+ 4.000
O2- -2.000
|
1011192.cif | #------------------------------------------------------------------------------
#$Date: 2015-01-27 21:58:39 +0200 (Tue, 27 Jan 2015) $
#$Revision: 130149 $
#$URL: svn://www.crystallography.net/cod/cif/1/01/11/1011192.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_1011192
loop_
_publ_author_name
'Hofmann, W'
_publ_section_title
;
Strukturelle und morphologische Zusammenhaenge bei Erzen vom Formeltyp
A B C2
;
_journal_coden_ASTM FMRLAL
_journal_name_full 'Fortschritte der Mineralogie'
_journal_page_first 422
_journal_page_last 425
_journal_volume 17
_journal_year 1932
_chemical_formula_structural 'Cu Sb S2'
_chemical_formula_sum 'Cu S2 Sb'
_chemical_name_mineral Wolfsbergite
_chemical_name_systematic 'Copper(I) antimony sulfide'
_space_group_IT_number 62
_symmetry_cell_setting orthorhombic
_symmetry_Int_Tables_number 62
_symmetry_space_group_name_Hall '-P 2ac 2n'
_symmetry_space_group_name_H-M 'P n m a'
_cell_angle_alpha 90
_cell_angle_beta 90
_cell_angle_gamma 90
_cell_formula_units_Z 4
_cell_length_a 6.008
_cell_length_b 3.784
_cell_length_c 14.456
_cell_volume 328.6
_cod_database_code 1011192
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
1/2+x,1/2-y,1/2-z
-x,1/2+y,-z
1/2-x,-y,1/2+z
-x,-y,-z
1/2-x,1/2+y,1/2+z
x,1/2-y,z
1/2+x,y,1/2-z
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_symmetry_multiplicity
_atom_site_Wyckoff_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
_atom_site_attached_hydrogens
_atom_site_calc_flag
Cu1 Cu1+ 4 c 0.75(1) 0.75 0.175(5) 1. 0 d
Sb1 Sb3+ 4 c 0.228(5) 0.25 0.0625(20) 1. 0 d
S1 S2- 4 c 0.625(15) 0.25 0.097(5) 1. 0 d
S2 S2- 4 c 0.125(15) 0.75 0.175(5) 1. 0 d
loop_
_atom_type_symbol
_atom_type_oxidation_number
Cu1+ 1.000
Sb3+ 3.000
S2- -2.000
|
1011193.cif | #------------------------------------------------------------------------------
#$Date: 2017-10-16 01:16:12 +0300 (Mon, 16 Oct 2017) $
#$Revision: 202026 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/01/11/1011193.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_1011193
loop_
_publ_author_name
'Schiebold, E'
_publ_section_title 'Ueber die Kristallstruktur des Periclas.'
_journal_coden_ASTM ZEKGAX
_journal_name_full
;
Zeitschrift fuer Kristallographie, Kristallgeometrie, Kristallphysik,
Kristallchemie (-144,1977)
;
_journal_page_first 430
_journal_page_last 430
_journal_volume 56
_journal_year 1921
_chemical_compound_source synthetic
_chemical_formula_structural 'Mg O'
_chemical_formula_sum 'Mg O'
_chemical_name_mineral Periclase
_chemical_name_systematic 'Magnesium 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 4.198
_cell_length_b 4.198
_cell_length_c 4.198
_cell_volume 74.0
_exptl_crystal_density_meas 3.56
_cod_database_code 1011193
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
Mg1 Mg2+ 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
Mg2+ 2.000
O2- -2.000
loop_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 ChemSpider 5254017
2 AMCSD 0018066
|
1011194.cif | #------------------------------------------------------------------------------
#$Date: 2017-10-16 01:16:12 +0300 (Mon, 16 Oct 2017) $
#$Revision: 202026 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/01/11/1011194.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_1011194
loop_
_publ_author_name
'Niggli, P'
_publ_section_title 'Die Kristallstruktur einiger Oxyde I.'
_journal_coden_ASTM ZEKGAX
_journal_name_full
;
Zeitschrift fuer Kristallographie, Kristallgeometrie, Kristallphysik,
Kristallchemie (-144,1977)
;
_journal_page_first 253
_journal_page_last 299
_journal_volume 57
_journal_year 1922
_chemical_formula_structural 'Cu O'
_chemical_formula_sum 'Cu O'
_chemical_name_mineral Tenorite
_chemical_name_systematic 'Copper oxide'
_space_group_IT_number 15
_symmetry_cell_setting monoclinic
_symmetry_Int_Tables_number 15
_symmetry_space_group_name_Hall '-C 2yc'
_symmetry_space_group_name_H-M 'C 1 2/c 1'
_cell_angle_alpha 90
_cell_angle_beta 99.53
_cell_angle_gamma 90
_cell_formula_units_Z 4
_cell_length_a 4.67
_cell_length_b 3.43
_cell_length_c 5.12
_cell_volume 80.9
_exptl_crystal_density_meas 6.45
_cod_database_code 1011194
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
Cu1 Cu2+ 4 c 0.25 0.25 0. 1. 0 d
O1 O2- 4 e 0. 0.42 0.25 1. 0 d
loop_
_atom_type_symbol
_atom_type_oxidation_number
Cu2+ 2.000
O2- -2.000
loop_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 ChemSpider 144499
2 AMCSD 0018067
|
1011195.cif | #------------------------------------------------------------------------------
#$Date: 2015-01-27 21:58:39 +0200 (Tue, 27 Jan 2015) $
#$Revision: 130149 $
#$URL: svn://www.crystallography.net/cod/cif/1/01/11/1011195.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_1011195
loop_
_publ_author_name
'Aminoff, G.'
_publ_section_title
;
Untersuchungen ueber die kristallstrukturen von wurtzit und rotnickelkies
;
_journal_name_full 'Zeitschrift fur Kristallographie'
_journal_page_first 203
_journal_page_last 219
_journal_volume 58
_journal_year 1923
_chemical_compound_source 'from Pribram, Bohemia'
_chemical_formula_structural 'Zn S'
_chemical_formula_sum 'S Zn'
_chemical_name_mineral 'Wurtzite 2H'
_chemical_name_systematic 'Zinc sulfide'
_space_group_IT_number 186
_symmetry_cell_setting hexagonal
_symmetry_Int_Tables_number 186
_symmetry_space_group_name_Hall 'P 6c -2c'
_symmetry_space_group_name_H-M 'P 63 m c'
_cell_angle_alpha 90
_cell_angle_beta 90
_cell_angle_gamma 120
_cell_formula_units_Z 2
_cell_length_a 3.8
_cell_length_b 3.8
_cell_length_c 6.23
_cell_volume 77.9
_exptl_crystal_density_meas 4.05
_cod_database_code 1011195
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
Zn1 Zn2+ 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
Zn2+ 2.000
S2- -2.000
|
1011196.cif | #------------------------------------------------------------------------------
#$Date: 2015-01-27 21:58:39 +0200 (Tue, 27 Jan 2015) $
#$Revision: 130149 $
#$URL: svn://www.crystallography.net/cod/cif/1/01/11/1011196.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_1011196
loop_
_publ_author_name
'Ulrich, F.'
'Zachariasen, W. H.'
_publ_section_title
;
Ueber die kristallstruktur des alpha- und beta-CdS, sowie des wurtzits
Locality: synthetic
;
_journal_name_full 'Zeitschrift fur Kristallographie'
_journal_page_first 260
_journal_page_last 273
_journal_volume 62
_journal_year 1925
_chemical_compound_source 'synthetic at 1373 K'
_chemical_formula_structural 'Zn S'
_chemical_formula_sum 'S Zn'
_chemical_name_mineral 'Wurtzite 2H'
_chemical_name_systematic 'Zinc sulfide - $-alpha'
_space_group_IT_number 186
_symmetry_cell_setting hexagonal
_symmetry_Int_Tables_number 186
_symmetry_space_group_name_Hall 'P 6c -2c'
_symmetry_space_group_name_H-M 'P 63 m c'
_cell_angle_alpha 90
_cell_angle_beta 90
_cell_angle_gamma 120
_cell_formula_units_Z 2
_cell_length_a 3.836
_cell_length_b 3.836
_cell_length_c 6.277
_cell_volume 80.0
_exptl_crystal_density_meas 4.09
_cod_database_code 1011196
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
-y,x-y,z
y-x,-x,z
-y,-x,z
y-x,y,z
x,x-y,z
-x,-y,1/2+z
y,y-x,1/2+z
x-y,x,1/2+z
y,x,1/2+z
x-y,-y,1/2+z
-x,y-x,1/2+z
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_symmetry_multiplicity
_atom_site_Wyckoff_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
_atom_site_attached_hydrogens
_atom_site_calc_flag
Zn1 Zn2+ 2 b 0.3333 0.6667 0. 1. 0 d
S1 S2- 2 b 0.3333 0.6667 0.375 1. 0 d
loop_
_atom_type_symbol
_atom_type_oxidation_number
Zn2+ 2.000
S2- -2.000
|
1011197.cif | #------------------------------------------------------------------------------
#$Date: 2015-01-27 21:58:39 +0200 (Tue, 27 Jan 2015) $
#$Revision: 130149 $
#$URL: svn://www.crystallography.net/cod/cif/1/01/11/1011197.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_1011197
loop_
_publ_author_name
'Bragg, W L'
'Brown, G B'
_publ_section_title
;
Die Kristallstruktur von Crysoberyll (Be Al2 O4).
;
_journal_coden_ASTM ZEKGAX
_journal_name_full
;
Zeitschrift fuer Kristallographie, Kristallgeometrie, Kristallphysik,
Kristallchemie (-144,1977)
;
_journal_page_first 122
_journal_page_last 143
_journal_volume 63
_journal_year 1926
_chemical_compound_source natural
_chemical_formula_structural 'Be Al2 O4'
_chemical_formula_sum 'Al2 Be O4'
_chemical_name_mineral Chrysoberyl
_chemical_name_systematic 'Beryllium dialuminium 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 4.42
_cell_length_b 9.39
_cell_length_c 5.47
_cell_volume 227.0
_exptl_crystal_density_meas 3.73(13)
_cod_database_code 1011197
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
Be1 Be2+ 4 c 0.37 0.083 0.25 1. 0 d
Al1 Al3+ 4 a 0. 0. 0. 1. 0 d
Al2 Al3+ 4 c 0. 0.278 0.25 1. 0 d
O1 O2- 4 c 0.75 0.083 0.25 1. 0 d
O2 O2- 4 c 0.25 0.417 0.25 1. 0 d
O3 O2- 8 d 0.25 0.167 0. 1. 0 d
loop_
_atom_type_symbol
_atom_type_oxidation_number
Be2+ 2.000
Al3+ 3.000
O2- -2.000
|
1011198.cif | #------------------------------------------------------------------------------
#$Date: 2017-10-13 02:32:00 +0300 (Fri, 13 Oct 2017) $
#$Revision: 201954 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/01/11/1011198.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_1011198
loop_
_publ_author_name
'Wyckoff, R W G'
'Crittenden, E D'
_publ_section_title
;
Herstellung und Kristallstruktur von Ferrooxyd (Fe O).
;
_journal_coden_ASTM ZEKGAX
_journal_name_full
;
Zeitschrift fuer Kristallographie, Kristallgeometrie, Kristallphysik,
Kristallchemie (-144,1977)
;
_journal_page_first 144
_journal_page_last 147
_journal_volume 63
_journal_year 1926
_chemical_compound_source 'synthetic from melt (Fe3 O4 + Fe)'
_chemical_formula_structural 'Fe O'
_chemical_formula_sum 'Fe O'
_chemical_name_mineral Wuestite
_chemical_name_systematic 'Iron 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 4.303
_cell_length_b 4.303
_cell_length_c 4.303
_cell_volume 79.7
_exptl_crystal_density_meas 5.99
_cod_database_code 1011198
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
Fe1 Fe2+ 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
Fe2+ 2.000
O2- -2.000
loop_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 ChemSpider 396260
|
1011199.cif | #------------------------------------------------------------------------------
#$Date: 2015-01-27 21:58:39 +0200 (Tue, 27 Jan 2015) $
#$Revision: 130149 $
#$URL: svn://www.crystallography.net/cod/cif/1/01/11/1011199.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_1011199
loop_
_publ_author_name
'de Jong, W F'
_publ_section_title 'Die Struktur des Tiemannit und Koloradoit.'
_journal_coden_ASTM ZEKGAX
_journal_name_full
;
Zeitschrift fuer Kristallographie, Kristallgeometrie, Kristallphysik,
Kristallchemie (-144,1977)
;
_journal_page_first 466
_journal_page_last 472
_journal_volume 63
_journal_year 1926
_chemical_formula_structural 'Hg Se'
_chemical_formula_sum 'Hg Se'
_chemical_name_mineral Tiemannite
_chemical_name_systematic 'Mercury selenide'
_space_group_IT_number 216
_symmetry_cell_setting cubic
_symmetry_Int_Tables_number 216
_symmetry_space_group_name_Hall 'F -4 2 3'
_symmetry_space_group_name_H-M 'F -4 3 m'
_cell_angle_alpha 90
_cell_angle_beta 90
_cell_angle_gamma 90
_cell_formula_units_Z 4
_cell_length_a 6.04
_cell_length_b 6.04
_cell_length_c 6.04
_cell_volume 220.3
_exptl_crystal_density_meas 8.39(8)
_cod_database_code 1011199
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
Hg1 Hg2+ 4 a 0. 0. 0. 1. 0 d
Se1 Se2- 4 c 0.25 0.25 0.25 1. 0 d
loop_
_atom_type_symbol
_atom_type_oxidation_number
Hg2+ 2.000
Se2- -2.000
|
1011200.cif | #------------------------------------------------------------------------------
#$Date: 2017-09-01 21:55:57 +0300 (Fri, 01 Sep 2017) $
#$Revision: 200080 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/01/12/1011200.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_1011200
loop_
_publ_author_name
'Wyckoff, Ralph W. G.'
_publ_section_title
;
XXIX. Kriterien f\"ur hexagonale Raumgruppen und die Kristallstruktur von
\b-quarz
;
_journal_coden_ASTM ZEKGAX
_journal_issue 1-6
_journal_name_full
;
Zeitschrift fuer Kristallographie, Kristallgeometrie, Kristallphysik,
Kristallchemie (-144,1977)
;
_journal_page_first 507
_journal_page_last 537
_journal_paper_doi 10.1524/zkri.1926.63.1.507
_journal_volume 63
_journal_year 1926
_chemical_formula_structural 'Si O2'
_chemical_formula_sum 'O2 Si'
_chemical_name_mineral 'Quartz high'
_chemical_name_systematic 'Silicon oxide - \b'
_space_group_IT_number 180
_symmetry_cell_setting hexagonal
_symmetry_Int_Tables_number 180
_symmetry_space_group_name_Hall 'P 62 2 (0 0 4)'
_symmetry_space_group_name_H-M 'P 62 2 2'
_cell_angle_alpha 90
_cell_angle_beta 90
_cell_angle_gamma 120
_cell_formula_units_Z 3
_cell_length_a 5.013
_cell_length_b 5.013
_cell_length_c 5.47
_cell_volume 119.0
_cod_database_code 1011200
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
-y,x-y,2/3+z
y-x,-x,1/3+z
-x,-y,z
y,y-x,2/3+z
x-y,x,1/3+z
y,x,2/3-z
x-y,-y,-z
-x,y-x,1/3-z
-y,-x,2/3-z
y-x,y,-z
x,x-y,1/3-z
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_symmetry_multiplicity
_atom_site_Wyckoff_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
_atom_site_attached_hydrogens
_atom_site_calc_flag
Si1 Si4+ 3 c 0.5 0.5 0.3333 1. 0 d
O1 O2- 6 j 0.197(4) -0.197(4) 0.8333 1. 0 d
loop_
_atom_type_symbol
_atom_type_oxidation_number
Si4+ 4.000
O2- -2.000
|
1011201.cif | #------------------------------------------------------------------------------
#$Date: 2023-03-26 10:30:59 +0300 (Sun, 26 Mar 2023) $
#$Revision: 282067 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/01/12/1011201.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_1011201
loop_
_publ_author_name
'Dehlinger, U.'
_publ_section_title
;
Uber die kristallstruktur der antimonoxyde
;
_journal_name_full 'Zeitschrift fur Kristallographie'
_journal_page_first 108
_journal_page_last 119
_journal_volume 66
_journal_year 1927
_chemical_compound_source synthetic
_chemical_formula_structural 'Sb2 O3'
_chemical_formula_sum 'O3 Sb2'
_chemical_name_mineral Senarmontite
_chemical_name_systematic 'Antimony oxide'
_space_group_IT_number 227
_symmetry_cell_setting cubic
_symmetry_space_group_name_Hall 'F 4d 2 3 -1d'
_symmetry_space_group_name_H-M 'F d -3 m :1'
_cell_angle_alpha 90
_cell_angle_beta 90
_cell_angle_gamma 90
_cell_formula_units_Z 16
_cell_length_a 11.14
_cell_length_b 11.14
_cell_length_c 11.14
_cell_volume 1382.5
_database_code_amcsd 0010494
_exptl_crystal_density_diffrn 5.602
_exptl_crystal_density_meas 5.48
_cod_original_sg_symbol_H-M 'F d -3 m S'
_cod_database_code 1011201
loop_
_space_group_symop_operation_xyz
x,y,z
y,z,x
z,x,y
x,z,y
y,x,z
z,y,x
x,-y,-z
y,-z,-x
z,-x,-y
x,-z,-y
y,-x,-z
z,-y,-x
-x,y,-z
-y,z,-x
-z,x,-y
-x,z,-y
-y,x,-z
-z,y,-x
-x,-y,z
-y,-z,x
-z,-x,y
-x,-z,y
-y,-x,z
-z,-y,x
1/4-x,1/4-y,1/4-z
1/4-y,1/4-z,1/4-x
1/4-z,1/4-x,1/4-y
1/4-x,1/4-z,1/4-y
1/4-y,1/4-x,1/4-z
1/4-z,1/4-y,1/4-x
1/4-x,1/4+y,1/4+z
1/4-y,1/4+z,1/4+x
1/4-z,1/4+x,1/4+y
1/4-x,1/4+z,1/4+y
1/4-y,1/4+x,1/4+z
1/4-z,1/4+y,1/4+x
1/4+x,1/4-y,1/4+z
1/4+y,1/4-z,1/4+x
1/4+z,1/4-x,1/4+y
1/4+x,1/4-z,1/4+y
1/4+y,1/4-x,1/4+z
1/4+z,1/4-y,1/4+x
1/4+x,1/4+y,1/4-z
1/4+y,1/4+z,1/4-x
1/4+z,1/4+x,1/4-y
1/4+x,1/4+z,1/4-y
1/4+y,1/4+x,1/4-z
1/4+z,1/4+y,1/4-x
x,1/2+y,1/2+z
1/2+x,y,1/2+z
1/2+x,1/2+y,z
y,1/2+z,1/2+x
1/2+y,z,1/2+x
1/2+y,1/2+z,x
z,1/2+x,1/2+y
1/2+z,x,1/2+y
1/2+z,1/2+x,y
x,1/2+z,1/2+y
1/2+x,z,1/2+y
1/2+x,1/2+z,y
y,1/2+x,1/2+z
1/2+y,x,1/2+z
1/2+y,1/2+x,z
z,1/2+y,1/2+x
1/2+z,y,1/2+x
1/2+z,1/2+y,x
x,1/2-y,1/2-z
1/2+x,-y,1/2-z
1/2+x,1/2-y,-z
y,1/2-z,1/2-x
1/2+y,-z,1/2-x
1/2+y,1/2-z,-x
z,1/2-x,1/2-y
1/2+z,-x,1/2-y
1/2+z,1/2-x,-y
x,1/2-z,1/2-y
1/2+x,-z,1/2-y
1/2+x,1/2-z,-y
y,1/2-x,1/2-z
1/2+y,-x,1/2-z
1/2+y,1/2-x,-z
z,1/2-y,1/2-x
1/2+z,-y,1/2-x
1/2+z,1/2-y,-x
-x,1/2+y,1/2-z
1/2-x,y,1/2-z
1/2-x,1/2+y,-z
-y,1/2+z,1/2-x
1/2-y,z,1/2-x
1/2-y,1/2+z,-x
-z,1/2+x,1/2-y
1/2-z,x,1/2-y
1/2-z,1/2+x,-y
-x,1/2+z,1/2-y
1/2-x,z,1/2-y
1/2-x,1/2+z,-y
-y,1/2+x,1/2-z
1/2-y,x,1/2-z
1/2-y,1/2+x,-z
-z,1/2+y,1/2-x
1/2-z,y,1/2-x
1/2-z,1/2+y,-x
-x,1/2-y,1/2+z
1/2-x,-y,1/2+z
1/2-x,1/2-y,z
-y,1/2-z,1/2+x
1/2-y,-z,1/2+x
1/2-y,1/2-z,x
-z,1/2-x,1/2+y
1/2-z,-x,1/2+y
1/2-z,1/2-x,y
-x,1/2-z,1/2+y
1/2-x,-z,1/2+y
1/2-x,1/2-z,y
-y,1/2-x,1/2+z
1/2-y,-x,1/2+z
1/2-y,1/2-x,z
-z,1/2-y,1/2+x
1/2-z,-y,1/2+x
1/2-z,1/2-y,x
1/4-x,3/4-y,3/4-z
3/4-x,1/4-y,3/4-z
3/4-x,3/4-y,1/4-z
1/4-y,3/4-z,3/4-x
3/4-y,1/4-z,3/4-x
3/4-y,3/4-z,1/4-x
1/4-z,3/4-x,3/4-y
3/4-z,1/4-x,3/4-y
3/4-z,3/4-x,1/4-y
1/4-x,3/4-z,3/4-y
3/4-x,1/4-z,3/4-y
3/4-x,3/4-z,1/4-y
1/4-y,3/4-x,3/4-z
3/4-y,1/4-x,3/4-z
3/4-y,3/4-x,1/4-z
1/4-z,3/4-y,3/4-x
3/4-z,1/4-y,3/4-x
3/4-z,3/4-y,1/4-x
1/4-x,3/4+y,3/4+z
3/4-x,1/4+y,3/4+z
3/4-x,3/4+y,1/4+z
1/4-y,3/4+z,3/4+x
3/4-y,1/4+z,3/4+x
3/4-y,3/4+z,1/4+x
1/4-z,3/4+x,3/4+y
3/4-z,1/4+x,3/4+y
3/4-z,3/4+x,1/4+y
1/4-x,3/4+z,3/4+y
3/4-x,1/4+z,3/4+y
3/4-x,3/4+z,1/4+y
1/4-y,3/4+x,3/4+z
3/4-y,1/4+x,3/4+z
3/4-y,3/4+x,1/4+z
1/4-z,3/4+y,3/4+x
3/4-z,1/4+y,3/4+x
3/4-z,3/4+y,1/4+x
1/4+x,3/4-y,3/4+z
3/4+x,1/4-y,3/4+z
3/4+x,3/4-y,1/4+z
1/4+y,3/4-z,3/4+x
3/4+y,1/4-z,3/4+x
3/4+y,3/4-z,1/4+x
1/4+z,3/4-x,3/4+y
3/4+z,1/4-x,3/4+y
3/4+z,3/4-x,1/4+y
1/4+x,3/4-z,3/4+y
3/4+x,1/4-z,3/4+y
3/4+x,3/4-z,1/4+y
1/4+y,3/4-x,3/4+z
3/4+y,1/4-x,3/4+z
3/4+y,3/4-x,1/4+z
1/4+z,3/4-y,3/4+x
3/4+z,1/4-y,3/4+x
3/4+z,3/4-y,1/4+x
1/4+x,3/4+y,3/4-z
3/4+x,1/4+y,3/4-z
3/4+x,3/4+y,1/4-z
1/4+y,3/4+z,3/4-x
3/4+y,1/4+z,3/4-x
3/4+y,3/4+z,1/4-x
1/4+z,3/4+x,3/4-y
3/4+z,1/4+x,3/4-y
3/4+z,3/4+x,1/4-y
1/4+x,3/4+z,3/4-y
3/4+x,1/4+z,3/4-y
3/4+x,3/4+z,1/4-y
1/4+y,3/4+x,3/4-z
3/4+y,1/4+x,3/4-z
3/4+y,3/4+x,1/4-z
1/4+z,3/4+y,3/4-x
3/4+z,1/4+y,3/4-x
3/4+z,3/4+y,1/4-x
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_symmetry_multiplicity
_atom_site_Wyckoff_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
_atom_site_attached_hydrogens
_atom_site_calc_flag
Sb1 Sb3+ 32 e -0.115 -0.115 -0.115 1. 0 d
O1 O2- 48 f 0.23 0. 0. 1. 0 d
loop_
_atom_type_symbol
_atom_type_oxidation_number
Sb3+ 3.000
O2- -2.000
loop_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 ChemSpider 17616662
2 AMCSD 0010494
|
1011202.cif | #------------------------------------------------------------------------------
#$Date: 2015-01-27 21:58:39 +0200 (Tue, 27 Jan 2015) $
#$Revision: 130149 $
#$URL: svn://www.crystallography.net/cod/cif/1/01/12/1011202.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_1011202
loop_
_publ_author_name
'Brown, G B'
'West, J'
_publ_section_title
;
The structure of monticellite (Mg Ca Si O4).
;
_journal_coden_ASTM ZEKGAX
_journal_name_full
;
Zeitschrift fuer Kristallographie, Kristallgeometrie, Kristallphysik,
Kristallchemie (-144,1977)
;
_journal_page_first 154
_journal_page_last 161
_journal_volume 66
_journal_year 1927
_chemical_formula_structural 'Ca Mg (Si O4)'
_chemical_formula_sum 'Ca Mg O4 Si'
_chemical_name_mineral Monticellite
_chemical_name_systematic 'Calcium magnesium silicate'
_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 4.815
_cell_length_b 11.08
_cell_length_c 6.37
_cell_volume 339.8
_cod_database_code 1011202
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
1/2-x,1/2+y,1/2-z
-x,-y,1/2+z
1/2+x,1/2-y,-z
-x,-y,-z
1/2+x,1/2-y,1/2+z
x,y,1/2-z
1/2-x,1/2+y,z
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_symmetry_multiplicity
_atom_site_Wyckoff_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
_atom_site_attached_hydrogens
_atom_site_calc_flag
Mg1 Mg2+ 4 a 0. 0. 0. 1. 0 d
Ca1 Ca2+ 4 c -0.017 0.257 0.25 1. 0 d
Si1 Si4+ 4 c 0.403 0.086 0.25 1. 0 d
O1 O2- 4 c -0.236 0.067 0.25 1. 0 d
O2 O2- 4 c -0.264 0.464 0.25 1. 0 d
O3 O2- 8 d 0.25 0.153 0.03 1. 0 d
loop_
_atom_type_symbol
_atom_type_oxidation_number
Mg2+ 2.000
Ca2+ 2.000
Si4+ 4.000
O2- -2.000
|
1011203.cif | #------------------------------------------------------------------------------
#$Date: 2015-01-27 21:58:39 +0200 (Tue, 27 Jan 2015) $
#$Revision: 130149 $
#$URL: svn://www.crystallography.net/cod/cif/1/01/12/1011203.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_1011203
loop_
_publ_author_name
'Oftedal, I'
_publ_section_title
;
Die Kristallstruktur von Skutterdit und Speiskobalt-Chloanthit.
;
_journal_coden_ASTM ZEKGAX
_journal_name_full
;
Zeitschrift fuer Kristallographie, Kristallgeometrie, Kristallphysik,
Kristallchemie (-144,1977)
;
_journal_page_first 517
_journal_page_last 546
_journal_volume 66
_journal_year 1927
_chemical_compound_source 'from Skutterud, Norway'
_chemical_formula_structural 'Co As3'
_chemical_formula_sum 'As3 Co'
_chemical_name_mineral Skutterudite
_chemical_name_systematic 'Cobalt arsenide (1/3)'
_space_group_IT_number 204
_symmetry_cell_setting cubic
_symmetry_Int_Tables_number 204
_symmetry_space_group_name_Hall '-I 2 2 3'
_symmetry_space_group_name_H-M 'I m -3'
_cell_angle_alpha 90
_cell_angle_beta 90
_cell_angle_gamma 90
_cell_formula_units_Z 8
_cell_length_a 8.189(2)
_cell_length_b 8.189(2)
_cell_length_c 8.189(2)
_cell_volume 549.2
_exptl_crystal_density_meas 6.8
_cod_database_code 1011203
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
x,-y,-z
-x,y,-z
-x,-y,z
y,z,x
-y,-z,x
y,-z,-x
-y,z,-x
z,x,y
-z,x,-y
-z,-x,y
z,-x,-y
-x,-y,-z
-x,y,z
x,-y,z
x,y,-z
-y,-z,-x
y,z,-x
-y,z,x
y,-z,x
-z,-x,-y
z,-x,y
z,x,-y
-z,x,y
1/2+x,1/2+y,1/2+z
1/2+x,1/2-y,1/2-z
1/2-x,1/2+y,1/2-z
1/2-x,1/2-y,1/2+z
1/2+y,1/2+z,1/2+x
1/2-y,1/2-z,1/2+x
1/2+y,1/2-z,1/2-x
1/2-y,1/2+z,1/2-x
1/2+z,1/2+x,1/2+y
1/2-z,1/2+x,1/2-y
1/2-z,1/2-x,1/2+y
1/2+z,1/2-x,1/2-y
1/2-x,1/2-y,1/2-z
1/2-x,1/2+y,1/2+z
1/2+x,1/2-y,1/2+z
1/2+x,1/2+y,1/2-z
1/2-y,1/2-z,1/2-x
1/2+y,1/2+z,1/2-x
1/2-y,1/2+z,1/2+x
1/2+y,1/2-z,1/2+x
1/2-z,1/2-x,1/2-y
1/2+z,1/2-x,1/2+y
1/2+z,1/2+x,1/2-y
1/2-z,1/2+x,1/2+y
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_symmetry_multiplicity
_atom_site_Wyckoff_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
_atom_site_attached_hydrogens
_atom_site_calc_flag
Co1 Co0 8 c 0.25 0.25 0.25 1. 0 d
As1 As0 24 g 0. 0.350(1) 0.15 1. 0 d
loop_
_atom_type_symbol
_atom_type_oxidation_number
Co0 0.000
As0 0.000
|
1011204.cif | #------------------------------------------------------------------------------
#$Date: 2015-01-27 21:58:39 +0200 (Tue, 27 Jan 2015) $
#$Revision: 130149 $
#$URL: svn://www.crystallography.net/cod/cif/1/01/12/1011204.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_1011204
loop_
_publ_author_name
'Taylor, W H'
_publ_section_title 'The structure of sillimanite and mullite.'
_journal_coden_ASTM ZEKGAX
_journal_name_full
;
Zeitschrift fuer Kristallographie, Kristallgeometrie, Kristallphysik,
Kristallchemie (-144,1977)
;
_journal_page_first 503
_journal_page_last 521
_journal_volume 68
_journal_year 1928
_chemical_compound_source 'from North America'
_chemical_formula_structural 'Al2 (Si O4) O'
_chemical_formula_sum 'Al2 O5 Si'
_chemical_name_mineral Sillimanite
_chemical_name_systematic 'Dialuminium silicate 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 7.43(3)
_cell_length_b 7.58(3)
_cell_length_c 5.74(2)
_cell_volume 323.3
_cod_database_code 1011204
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 a 0. 0. 0. 1. 0 d
Al2 Al3+ 4 c -0.14 0.33 0.25 1. 0 d
Si1 Si4+ 4 c 0.18 -0.35 0.25 1. 0 d
O1 O2- 4 c 0.11 0.12 0.25 1. 0 d
O2 O2- 4 c -0.1 -0.16 0.25 1. 0 d
O3 O2- 4 c 0.08 0.46 0.25 1. 0 d
O4 O2- 8 d 0.15 -0.18 0. 1. 0 d
loop_
_atom_type_symbol
_atom_type_oxidation_number
Al3+ 3.000
Si4+ 4.000
O2- -2.000
|
1011205.cif | #------------------------------------------------------------------------------
#$Date: 2015-01-27 21:58:39 +0200 (Tue, 27 Jan 2015) $
#$Revision: 130149 $
#$URL: svn://www.crystallography.net/cod/cif/1/01/12/1011205.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_1011205
loop_
_publ_author_name
'Chao, S H'
'Hargreaves, A'
'Taylor, W H'
_publ_section_title 'The structure of orthoclase.'
_journal_coden_ASTM MIASA6
_journal_name_full
;
Mineralogical Magazine and Journal of the Mineralogical Society (1876-
1968)
;
_journal_page_first 498
_journal_page_last 512
_journal_paper_doi 10.1180/minmag.1940.025.168.05
_journal_volume 25
_journal_year 1940
_chemical_compound_source 'from Mogok, Upper Burma, (Spencer C)'
_chemical_formula_analytical '(K.91 Na.07 Ca.02) (Al1.02 Si2.98) O8'
_chemical_formula_structural 'K (Al Si3 O8)'
_chemical_formula_sum 'Al K O8 Si3'
_chemical_name_mineral Orthoclase
_chemical_name_systematic 'Potassium tecto-alumotrisilicate'
_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 116.05
_cell_angle_gamma 90
_cell_formula_units_Z 4
_cell_length_a 8.6
_cell_length_b 13.02
_cell_length_c 7.22
_cell_volume 726.3
_exptl_crystal_density_meas 2.56
_cod_database_code 1011205
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
K1 K1+ 4 i 0.2917 0. 0.1389 1. 0 d
Si1 Si4+ 8 j 0.7097 0.1167 0.347 1. 0 d
Al2 Al3+ 8 j 0.0097 0.1875 0.225 0.5 0 d
Si2 Si4+ 8 j 0.0097 0.1875 0.225 0.5 0 d
O1 O2- 4 g 0. 0.1528 0. 1. 0 d
O2 O2- 4 i 0.6667 0. 0.3028 1. 0 d
O3 O2- 8 j 0.8194 0.1528 0.2278 1. 0 d
O4 O2- 8 j 0.0417 0.3167 0.2611 1. 0 d
O5 O2- 8 j 0.1722 0.1278 0.4167 1. 0 d
loop_
_atom_type_symbol
_atom_type_oxidation_number
K1+ 1.000
Si4+ 4.000
Al3+ 3.000
O2- -2.000
|
1011206.cif | #------------------------------------------------------------------------------
#$Date: 2015-01-27 21:58:39 +0200 (Tue, 27 Jan 2015) $
#$Revision: 130149 $
#$URL: svn://www.crystallography.net/cod/cif/1/01/12/1011206.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_1011206
loop_
_publ_author_name
'Lindqvist, M'
'Lindqvist, D'
'Westgren, A'
_publ_section_title
;
The crystal structure of Co9 S8 and of pentlandite (Ni Fe)9 S8
;
_journal_coden_ASTM SKTIAF
_journal_name_full 'Svensk Kemisk Tidskrift'
_journal_page_first 156
_journal_page_last 160
_journal_volume 48
_journal_year 1936
_chemical_compound_source 'synthetic at 923 K'
_chemical_formula_structural 'Co9 S8'
_chemical_formula_sum 'Co9 S8'
_chemical_name_mineral Cobaltpentlandite
_chemical_name_systematic 'Cobalt sulfide (9/8)'
_space_group_IT_number 225
_symmetry_cell_setting cubic
_symmetry_Int_Tables_number 225
_symmetry_space_group_name_Hall '-F 4 2 3'
_symmetry_space_group_name_H-M 'F m -3 m'
_cell_angle_alpha 90
_cell_angle_beta 90
_cell_angle_gamma 90
_cell_formula_units_Z 4
_cell_length_a 9.927
_cell_length_b 9.927
_cell_length_c 9.927
_cell_volume 978.3
_exptl_crystal_density_meas 5.31
_cod_database_code 1011206
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
y,z,x
z,x,y
x,z,y
y,x,z
z,y,x
x,-y,-z
y,-z,-x
z,-x,-y
x,-z,-y
y,-x,-z
z,-y,-x
-x,y,-z
-y,z,-x
-z,x,-y
-x,z,-y
-y,x,-z
-z,y,-x
-x,-y,z
-y,-z,x
-z,-x,y
-x,-z,y
-y,-x,z
-z,-y,x
-x,-y,-z
-y,-z,-x
-z,-x,-y
-x,-z,-y
-y,-x,-z
-z,-y,-x
-x,y,z
-y,z,x
-z,x,y
-x,z,y
-y,x,z
-z,y,x
x,-y,z
y,-z,x
z,-x,y
x,-z,y
y,-x,z
z,-y,x
x,y,-z
y,z,-x
z,x,-y
x,z,-y
y,x,-z
z,y,-x
x,1/2+y,1/2+z
1/2+x,y,1/2+z
1/2+x,1/2+y,z
y,1/2+z,1/2+x
1/2+y,z,1/2+x
1/2+y,1/2+z,x
z,1/2+x,1/2+y
1/2+z,x,1/2+y
1/2+z,1/2+x,y
x,1/2+z,1/2+y
1/2+x,z,1/2+y
1/2+x,1/2+z,y
y,1/2+x,1/2+z
1/2+y,x,1/2+z
1/2+y,1/2+x,z
z,1/2+y,1/2+x
1/2+z,y,1/2+x
1/2+z,1/2+y,x
x,1/2-y,1/2-z
1/2+x,-y,1/2-z
1/2+x,1/2-y,-z
y,1/2-z,1/2-x
1/2+y,-z,1/2-x
1/2+y,1/2-z,-x
z,1/2-x,1/2-y
1/2+z,-x,1/2-y
1/2+z,1/2-x,-y
x,1/2-z,1/2-y
1/2+x,-z,1/2-y
1/2+x,1/2-z,-y
y,1/2-x,1/2-z
1/2+y,-x,1/2-z
1/2+y,1/2-x,-z
z,1/2-y,1/2-x
1/2+z,-y,1/2-x
1/2+z,1/2-y,-x
-x,1/2+y,1/2-z
1/2-x,y,1/2-z
1/2-x,1/2+y,-z
-y,1/2+z,1/2-x
1/2-y,z,1/2-x
1/2-y,1/2+z,-x
-z,1/2+x,1/2-y
1/2-z,x,1/2-y
1/2-z,1/2+x,-y
-x,1/2+z,1/2-y
1/2-x,z,1/2-y
1/2-x,1/2+z,-y
-y,1/2+x,1/2-z
1/2-y,x,1/2-z
1/2-y,1/2+x,-z
-z,1/2+y,1/2-x
1/2-z,y,1/2-x
1/2-z,1/2+y,-x
-x,1/2-y,1/2+z
1/2-x,-y,1/2+z
1/2-x,1/2-y,z
-y,1/2-z,1/2+x
1/2-y,-z,1/2+x
1/2-y,1/2-z,x
-z,1/2-x,1/2+y
1/2-z,-x,1/2+y
1/2-z,1/2-x,y
-x,1/2-z,1/2+y
1/2-x,-z,1/2+y
1/2-x,1/2-z,y
-y,1/2-x,1/2+z
1/2-y,-x,1/2+z
1/2-y,1/2-x,z
-z,1/2-y,1/2+x
1/2-z,-y,1/2+x
1/2-z,1/2-y,x
-x,1/2-y,1/2-z
1/2-x,-y,1/2-z
1/2-x,1/2-y,-z
-y,1/2-z,1/2-x
1/2-y,-z,1/2-x
1/2-y,1/2-z,-x
-z,1/2-x,1/2-y
1/2-z,-x,1/2-y
1/2-z,1/2-x,-y
-x,1/2-z,1/2-y
1/2-x,-z,1/2-y
1/2-x,1/2-z,-y
-y,1/2-x,1/2-z
1/2-y,-x,1/2-z
1/2-y,1/2-x,-z
-z,1/2-y,1/2-x
1/2-z,-y,1/2-x
1/2-z,1/2-y,-x
-x,1/2+y,1/2+z
1/2-x,y,1/2+z
1/2-x,1/2+y,z
-y,1/2+z,1/2+x
1/2-y,z,1/2+x
1/2-y,1/2+z,x
-z,1/2+x,1/2+y
1/2-z,x,1/2+y
1/2-z,1/2+x,y
-x,1/2+z,1/2+y
1/2-x,z,1/2+y
1/2-x,1/2+z,y
-y,1/2+x,1/2+z
1/2-y,x,1/2+z
1/2-y,1/2+x,z
-z,1/2+y,1/2+x
1/2-z,y,1/2+x
1/2-z,1/2+y,x
x,1/2-y,1/2+z
1/2+x,-y,1/2+z
1/2+x,1/2-y,z
y,1/2-z,1/2+x
1/2+y,-z,1/2+x
1/2+y,1/2-z,x
z,1/2-x,1/2+y
1/2+z,-x,1/2+y
1/2+z,1/2-x,y
x,1/2-z,1/2+y
1/2+x,-z,1/2+y
1/2+x,1/2-z,y
y,1/2-x,1/2+z
1/2+y,-x,1/2+z
1/2+y,1/2-x,z
z,1/2-y,1/2+x
1/2+z,-y,1/2+x
1/2+z,1/2-y,x
x,1/2+y,1/2-z
1/2+x,y,1/2-z
1/2+x,1/2+y,-z
y,1/2+z,1/2-x
1/2+y,z,1/2-x
1/2+y,1/2+z,-x
z,1/2+x,1/2-y
1/2+z,x,1/2-y
1/2+z,1/2+x,-y
x,1/2+z,1/2-y
1/2+x,z,1/2-y
1/2+x,1/2+z,-y
y,1/2+x,1/2-z
1/2+y,x,1/2-z
1/2+y,1/2+x,-z
z,1/2+y,1/2-x
1/2+z,y,1/2-x
1/2+z,1/2+y,-x
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_symmetry_multiplicity
_atom_site_Wyckoff_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
_atom_site_attached_hydrogens
_atom_site_calc_flag
Co1 Co0 4 b 0.5 0.5 0.5 1. 0 d
Co2 Co0 32 f 0.125 0.125 0.125 1. 0 d
S1 S0 8 c 0.25 0.25 0.25 1. 0 d
S2 S0 24 e 0.25 0. 0. 1. 0 d
loop_
_atom_type_symbol
_atom_type_oxidation_number
Co0 0.000
S0 0.000
|
1011207.cif | #------------------------------------------------------------------------------
#$Date: 2015-01-27 21:58:39 +0200 (Tue, 27 Jan 2015) $
#$Revision: 130149 $
#$URL: svn://www.crystallography.net/cod/cif/1/01/12/1011207.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_1011207
loop_
_publ_author_name
'Lindqvist, M'
'Lindqvist, D'
'Westgren, A'
_publ_section_title
;
The crystal structure of Co9 S8 and of pentlandite (Ni Fe)9 S8
;
_journal_coden_ASTM SKTIAF
_journal_name_full 'Svensk Kemisk Tidskrift'
_journal_page_first 156
_journal_page_last 160
_journal_volume 48
_journal_year 1936
_chemical_compound_source 'synthetic from elements, annealed at 923 K'
_chemical_formula_structural 'Fe9 Ni9 S16'
_chemical_formula_sum 'Fe9 Ni9 S16'
_chemical_name_mineral Pentlandite
_chemical_name_systematic 'Nickel iron sulfide (9/9/16)'
_space_group_IT_number 225
_symmetry_cell_setting cubic
_symmetry_Int_Tables_number 225
_symmetry_space_group_name_Hall '-F 4 2 3'
_symmetry_space_group_name_H-M 'F m -3 m'
_cell_angle_alpha 90
_cell_angle_beta 90
_cell_angle_gamma 90
_cell_formula_units_Z 2
_cell_length_a 10.09
_cell_length_b 10.09
_cell_length_c 10.09
_cell_volume 1027.2
_exptl_crystal_density_meas 4.7
_exptl_crystal_thermal_history 'annealed at 923 K'
_cod_database_code 1011207
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
Fe1 Fe0 32 f 0.125 0.125 0.125 0.5 0 d
Ni1 Ni0 32 f 0.125 0.125 0.125 0.5 0 d
Fe2 Fe0 4 b 0.5 0.5 0.5 0.5 0 d
Ni2 Ni0 4 b 0.5 0.5 0.5 0.5 0 d
S1 S0 8 c 0.25 0.25 0.25 1. 0 d
S2 S0 24 e 0.25 0. 0. 1. 0 d
loop_
_atom_type_symbol
_atom_type_oxidation_number
Fe0 0.000
Ni0 0.000
S0 0.000
|
1011208.cif | #------------------------------------------------------------------------------
#$Date: 2015-01-27 21:58:39 +0200 (Tue, 27 Jan 2015) $
#$Revision: 130149 $
#$URL: svn://www.crystallography.net/cod/cif/1/01/12/1011208.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_1011208
loop_
_publ_author_name
'Lindqvist, M'
'Lindqvist, D'
'Westgren, A'
_publ_section_title
;
The crystal structure of Co9 S8 and of pentlandite (Ni Fe)9 S8
;
_journal_coden_ASTM SKTIAF
_journal_name_full 'Svensk Kemisk Tidskrift'
_journal_page_first 156
_journal_page_last 160
_journal_volume 48
_journal_year 1936
_chemical_compound_source 'synthetic from elements, annealed at 923 K'
_chemical_formula_structural 'Fe6 Ni3 S8'
_chemical_formula_sum 'Fe6 Ni3 S8'
_chemical_name_mineral Pentlandite
_chemical_name_systematic 'Iron nickel sulfide (9/8)'
_space_group_IT_number 225
_symmetry_cell_setting cubic
_symmetry_Int_Tables_number 225
_symmetry_space_group_name_Hall '-F 4 2 3'
_symmetry_space_group_name_H-M 'F m -3 m'
_cell_angle_alpha 90
_cell_angle_beta 90
_cell_angle_gamma 90
_cell_formula_units_Z 4
_cell_length_a 9.91
_cell_length_b 9.91
_cell_length_c 9.91
_cell_volume 973.2
_exptl_crystal_density_meas 4.7
_exptl_crystal_thermal_history 'annealed at 923 K'
_cod_database_code 1011208
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
Fe1 Fe0 32 f 0.125 0.125 0.125 0.667 0 d
Ni1 Ni0 32 f 0.125 0.125 0.125 0.333 0 d
Fe2 Fe0 4 b 0.5 0.5 0.5 0.667 0 d
Ni2 Ni0 4 b 0.5 0.5 0.5 0.333 0 d
S1 S0 8 c 0.25 0.25 0.25 1. 0 d
S2 S0 24 e 0.25 0. 0. 1. 0 d
loop_
_atom_type_symbol
_atom_type_oxidation_number
Fe0 0.000
Ni0 0.000
S0 0.000
|
1011209.cif | #------------------------------------------------------------------------------
#$Date: 2016-02-14 16:26:36 +0200 (Sun, 14 Feb 2016) $
#$Revision: 176435 $
#$URL: svn://www.crystallography.net/cod/cif/1/01/12/1011209.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_1011209
loop_
_publ_author_name
'Lipson, H'
'Beevers, C A'
_publ_section_title 'The crystal structure of the alums'
_journal_coden_ASTM PRLAAZ
_journal_name_full
;
Proceedings of the Royal Society of London, Series A: Mathematical and
Physical Sciences (76,1906-)
;
_journal_page_first 664
_journal_page_last 680
_journal_paper_doi 10.1098/rspa.1935.0040
_journal_volume 148
_journal_year 1934
_chemical_compound_source 'alum - synthetic'
_chemical_formula_structural 'K Al (S O4)2 (H2 O)12'
_chemical_formula_sum 'Al H24 K O20 S2'
_chemical_name_mineral Potassiu
_chemical_name_systematic
;
Potassium aluminium bis(sulfate(VI) dodecahydrate
;
_space_group_IT_number 205
_symmetry_cell_setting cubic
_symmetry_Int_Tables_number 205
_symmetry_space_group_name_Hall '-P 2ac 2ab 3'
_symmetry_space_group_name_H-M 'P a -3'
_cell_angle_alpha 90
_cell_angle_beta 90
_cell_angle_gamma 90
_cell_formula_units_Z 4
_cell_length_a 12.157(2)
_cell_length_b 12.157(2)
_cell_length_c 12.157(2)
_cell_volume 1796.7
_exptl_crystal_density_meas 1.76
_cod_original_formula_sum 'H24 Al K O20 S2'
_cod_database_code 1011209
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
Al1 Al3+ 4 a 0. 0. 0. 1. 0 d
K1 K1+ 4 b 0.5 0.5 0.5 1. 0 d
S1 S6+ 8 c 0.31 0.31 0.31 1. 0 d
O1 O2- 8 c 0.24 0.24 0.24 1. 0 d
O2 O2- 24 d 0.3 0.27 0.43 1. 0 d
O3 O2- 24 d 0.02 0.02 0.16 1. 2 d
O4 O2- 24 d 0.04 0.13 0.3 1. 2 d
loop_
_atom_type_symbol
_atom_type_oxidation_number
Al3+ 3.000
K1+ 1.000
S6+ 6.000
O2- -2.000
H1+ 1.000
|
1011210.cif | #------------------------------------------------------------------------------
#$Date: 2015-01-27 21:58:39 +0200 (Tue, 27 Jan 2015) $
#$Revision: 130149 $
#$URL: svn://www.crystallography.net/cod/cif/1/01/12/1011210.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_1011210
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 216
_journal_volume 8
_journal_year 1925
_chemical_compound_source 'from Zermatt, Swiss Alps'
_chemical_formula_structural 'Ca (Ti O3)'
_chemical_formula_sum 'Ca O3 Ti'
_chemical_name_mineral Perovskite
_chemical_name_systematic 'Calcium titanate'
_space_group_IT_number 65
_symmetry_cell_setting orthorhombic
_symmetry_Int_Tables_number 65
_symmetry_space_group_name_Hall '-C 2 2'
_symmetry_space_group_name_H-M 'C m m m'
_cell_angle_alpha 90
_cell_angle_beta 90
_cell_angle_gamma 90
_cell_formula_units_Z 2
_cell_length_a 5.302
_cell_length_b 5.366
_cell_length_c 3.777
_cell_volume 107.5
_exptl_crystal_density_meas 3.98
_cod_database_code 1011210
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
-x,-y,z
x,-y,-z
-x,y,-z
-x,-y,-z
x,y,-z
-x,y,z
x,-y,z
1/2+x,1/2+y,z
1/2-x,1/2-y,z
1/2+x,1/2-y,-z
1/2-x,1/2+y,-z
1/2-x,1/2-y,-z
1/2+x,1/2+y,-z
1/2-x,1/2+y,z
1/2+x,1/2-y,z
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_symmetry_multiplicity
_atom_site_Wyckoff_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
_atom_site_attached_hydrogens
_atom_site_calc_flag
Ca1 Ca2+ 2 b 0.5 0. 0. 1. 0 d
Ti1 Ti4+ 2 d 0. 0. 0.5 1. 0 d
O1 O2- 2 a 0. 0. 0. 1. 0 d
O2 O2- 4 f 0.25 0.25 0.5 1. 0 d
loop_
_atom_type_symbol
_atom_type_oxidation_number
Ca2+ 2.000
Ti4+ 4.000
O2- -2.000
|
1011211.cif | #------------------------------------------------------------------------------
#$Date: 2015-01-27 21:58:39 +0200 (Tue, 27 Jan 2015) $
#$Revision: 130149 $
#$URL: svn://www.crystallography.net/cod/cif/1/01/12/1011211.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_1011211
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 216
_journal_volume 8
_journal_year 1925
_chemical_compound_source 'from Zermatt, Swiss Alps'
_chemical_formula_structural 'Ca (Ti O3)'
_chemical_formula_sum 'Ca O3 Ti'
_chemical_name_mineral Perovskite
_chemical_name_systematic 'Calcium titanate'
_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 3.795
_cell_length_b 3.795
_cell_length_c 3.795
_cell_volume 54.7
_exptl_crystal_density_meas 3.98
_cod_database_code 1011211
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
Ca1 Ca2+ 1 a 0. 0. 0. 1. 0 d
Ti1 Ti4+ 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
Ca2+ 2.000
Ti4+ 4.000
O2- -2.000
|
1011212.cif | #------------------------------------------------------------------------------
#$Date: 2016-02-14 16:26:36 +0200 (Sun, 14 Feb 2016) $
#$Revision: 176435 $
#$URL: svn://www.crystallography.net/cod/cif/1/01/12/1011212.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_1011212
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 216
_journal_volume 8
_journal_year 1925
_chemical_compound_source 'from Magnet Cove, Arkansas'
_chemical_formula_structural '(Ca.7 Na.3) ((Ti.7 Nb.3) O3)'
_chemical_formula_sum 'Ca0.7 Na0.3 Nb0.3 O3 Ti0.7'
_chemical_name_mineral 'Perovskite niobian'
_chemical_name_systematic 'Calcium sodium titanium niobium oxide *'
_space_group_IT_number 221
_symmetry_cell_setting cubic
_symmetry_Int_Tables_number 221
_symmetry_space_group_name_Hall '-P 4 2 3'
_symmetry_space_group_name_H-M 'P m -3 m'
_cell_angle_alpha 90
_cell_angle_beta 90
_cell_angle_gamma 90
_cell_formula_units_Z 1
_cell_length_a 3.825
_cell_length_b 3.825
_cell_length_c 3.825
_cell_volume 56.0
_cod_original_formula_sum 'Ca.7 Na.3 Nb.3 O3 Ti.7'
_cod_database_code 1011212
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
Ca1 Ca2+ 1 a 0. 0. 0. 0.7 0 d
Na1 Na1+ 1 a 0. 0. 0. 0.3 0 d
Ti1 Ti4+ 1 b 0.5 0.5 0.5 0.7 0 d
Nb1 Nb5+ 1 b 0.5 0.5 0.5 0.3 0 d
O1 O2- 3 c 0.5 0.5 0. 1. 0 d
loop_
_atom_type_symbol
_atom_type_oxidation_number
Ca2+ 2.000
Na1+ 1.000
Ti4+ 4.000
Nb5+ 5.000
O2- -2.000
|
1011213.cif | #------------------------------------------------------------------------------
#$Date: 2016-02-18 17:37:37 +0200 (Thu, 18 Feb 2016) $
#$Revision: 176729 $
#$URL: svn://www.crystallography.net/cod/cif/1/01/12/1011213.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_1011213
loop_
_publ_author_name
'Hocart, R'
_publ_section_title
;
Schema structural de la proustite et de la pyrargyrite.
;
_journal_coden_ASTM COREAF
_journal_name_full
;
Comptes Rendus Hebdomadaires des Seances de l'Academie des Sciences
(1884 - 1965)
;
_journal_page_first 68
_journal_page_last 70
_journal_volume 205
_journal_year 1937
_chemical_compound_source 'from Jachymov, Bohemia'
_chemical_formula_structural 'Ag3 (As S3)'
_chemical_formula_sum 'Ag3 As S3'
_chemical_name_mineral Proustite
_chemical_name_systematic 'Silver trithioarsenate(III)'
_space_group_IT_number 161
_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 103.42
_cell_angle_beta 103.42
_cell_angle_gamma 103.42
_cell_formula_units_Z 2
_cell_length_a 6.88
_cell_length_b 6.88
_cell_length_c 6.88
_cell_volume 293.7
_exptl_crystal_density_meas 5.59
_cod_original_sg_symbol_H-M 'R 3 c R'
_cod_database_code 1011213
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
1/2+y,1/2+x,1/2+z
y,z,x
1/2+x,1/2+z,1/2+y
z,x,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
As1 As3+ 2 a 0.0852 0.0852 0.0852 1. 0 d
Ag1 Ag1+ 6 b 0.633 0.5 0. 1. 0 d
S1 S2- 6 b 0.806 0.194 0. 1. 0 d
loop_
_atom_type_symbol
_atom_type_oxidation_number
As3+ 3.000
Ag1+ 1.000
S2- -2.000
|
1011214.cif | #------------------------------------------------------------------------------
#$Date: 2016-02-18 17:37:37 +0200 (Thu, 18 Feb 2016) $
#$Revision: 176729 $
#$URL: svn://www.crystallography.net/cod/cif/1/01/12/1011214.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_1011214
loop_
_publ_author_name
'Hocart, R'
_publ_section_title
;
Schema structural de la proustite et de la pyrargyrite.
;
_journal_coden_ASTM COREAF
_journal_name_full
;
Comptes Rendus Hebdomadaires des Seances de l'Academie des Sciences
(1884 - 1965)
;
_journal_page_first 68
_journal_page_last 70
_journal_volume 205
_journal_year 1937
_chemical_compound_source 'from Freiberg, Saxony'
_chemical_formula_structural 'Ag3 (Sb S3)'
_chemical_formula_sum 'Ag3 S3 Sb'
_chemical_name_mineral Pyrargyrite
_chemical_name_systematic 'Silver trithioantimonate(III)'
_space_group_IT_number 161
_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 103.97
_cell_angle_beta 103.97
_cell_angle_gamma 103.97
_cell_formula_units_Z 2
_cell_length_a 7.
_cell_length_b 7.
_cell_length_c 7.
_cell_volume 306.2
_exptl_crystal_density_meas 5.85
_cod_original_sg_symbol_H-M 'R 3 c R'
_cod_database_code 1011214
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
1/2+y,1/2+x,1/2+z
y,z,x
1/2+x,1/2+z,1/2+y
z,x,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
Sb1 Sb3+ 2 a 0.0917 0.0917 0.0917 1. 0 d
Ag1 Ag1+ 6 b 0.633 0.5 0. 1. 0 d
S1 S2- 6 b 0.795 0.205 0. 1. 0 d
loop_
_atom_type_symbol
_atom_type_oxidation_number
Sb3+ 3.000
Ag1+ 1.000
S2- -2.000
|
1011215.cif | #------------------------------------------------------------------------------
#$Date: 2016-02-18 17:37:37 +0200 (Thu, 18 Feb 2016) $
#$Revision: 176729 $
#$URL: svn://www.crystallography.net/cod/cif/1/01/12/1011215.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_1011215
loop_
_publ_author_name
'Hey, M H'
'Bannister, F A'
_publ_section_title 'Russellite, a new British mineral'
_journal_coden_ASTM MIASA6
_journal_name_full
;
Mineralogical Magazine and Journal of the Mineralogical Society (1876-
1968)
;
_journal_page_first 41
_journal_page_last 55
_journal_paper_doi 10.1180/minmag.1938.25.161.01
_journal_volume 25
_journal_year 1938
_chemical_compound_source
;
from Dinas Castle tungsten mine, Cornwall and synthetic
;
_chemical_formula_analytical 'Bi1.14 W0.4 O3'
_chemical_formula_structural 'Bi4.5 W1.6 O16'
_chemical_formula_sum 'Bi4.5 O16 W1.6'
_chemical_name_mineral Russellite
_chemical_name_systematic 'Bismuth tungsten oxide *'
_space_group_IT_number 141
_symmetry_cell_setting tetragonal
_symmetry_space_group_name_Hall 'I 4bw 2bw -1bw'
_symmetry_space_group_name_H-M 'I 41/a m d :1'
_cell_angle_alpha 90
_cell_angle_beta 90
_cell_angle_gamma 90
_cell_formula_units_Z 1
_cell_length_a 5.42(3)
_cell_length_b 5.42(3)
_cell_length_c 11.3(3)
_cell_volume 332.0
_exptl_crystal_density_meas 7.35(2)
_cod_original_sg_symbol_H-M 'I 41/a m d S'
_cod_database_code 1011215
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
-x,-y,z
x,1/2+y,1/4-z
-x,1/2-y,1/4-z
-x,y,z
x,-y,z
-x,1/2+y,1/4-z
x,1/2-y,1/4-z
y,x,-z
-y,-x,-z
y,1/2+x,1/4+z
-y,1/2-x,1/4+z
-y,x,-z
y,-x,-z
-y,1/2+x,1/4+z
y,1/2-x,1/4+z
1/2+x,1/2+y,1/2+z
1/2-x,1/2-y,1/2+z
1/2+x,y,3/4-z
1/2-x,-y,3/4-z
1/2-x,1/2+y,1/2+z
1/2+x,1/2-y,1/2+z
1/2-x,y,3/4-z
1/2+x,-y,3/4-z
1/2+y,1/2+x,1/2-z
1/2-y,1/2-x,1/2-z
1/2+y,x,3/4+z
1/2-y,-x,3/4+z
1/2-y,1/2+x,1/2-z
1/2+y,1/2-x,1/2-z
1/2-y,x,3/4+z
1/2+y,-x,3/4+z
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_symmetry_multiplicity
_atom_site_Wyckoff_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
_atom_site_attached_hydrogens
_atom_site_calc_flag
Bi1 Bi5+ 8 e 0. 0. 0.230(5) 0.5625 0 d
W1 W6+ 8 e 0. 0. 0.230(5) 0.2 0 d
O1 O2- 16 f 0.29 0.25 0.125 1. 0 d
loop_
_atom_type_symbol
_atom_type_oxidation_number
Bi5+ 5.000
W6+ 6.000
O2- -2.000
|
1011216.cif | #------------------------------------------------------------------------------
#$Date: 2015-01-27 21:58:39 +0200 (Tue, 27 Jan 2015) $
#$Revision: 130149 $
#$URL: svn://www.crystallography.net/cod/cif/1/01/12/1011216.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_1011216
loop_
_publ_author_name
'Hendricks, S. B.'
'Kosting, P. R.'
_publ_section_title
;
The crystal structure of Fe2P, Fe2N, Fe3N and FeB
Locality: synthetic
Note: forms solid solution with siderazot
;
_journal_name_full 'Zeitschrift fur Kristallographie'
_journal_page_first 511
_journal_page_last 533
_journal_volume 74
_journal_year 1930
_chemical_compound_source synthetic
_chemical_formula_structural 'Fe2 N'
_chemical_formula_sum 'Fe2 N'
_chemical_name_mineral Siderazot
_chemical_name_systematic 'Iron nitride (2/1)'
_space_group_IT_number 149
_symmetry_cell_setting trigonal
_symmetry_Int_Tables_number 149
_symmetry_space_group_name_Hall 'P 3 2'
_symmetry_space_group_name_H-M 'P 3 1 2'
_cell_angle_alpha 90
_cell_angle_beta 90
_cell_angle_gamma 120
_cell_formula_units_Z 3
_cell_length_a 4.793
_cell_length_b 4.793
_cell_length_c 4.417
_cell_volume 87.9
_exptl_crystal_density_meas 6.35
_cod_database_code 1011216
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
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_symmetry_multiplicity
_atom_site_Wyckoff_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+ 6 l 0. 0.3333 0.25 1. 0 d
N1 N3- 1 a 0. 0. 0. 1. 0 d
N2 N3- 1 c 0.3333 0.6667 0. 1. 0 d
N3 N3- 1 f 0.6667 0.3333 0.5 1. 0 d
loop_
_atom_type_symbol
_atom_type_oxidation_number
Fe2+ 1.500
N3- -3.000
|
1011217.cif | #------------------------------------------------------------------------------
#$Date: 2015-01-27 21:58:39 +0200 (Tue, 27 Jan 2015) $
#$Revision: 130149 $
#$URL: svn://www.crystallography.net/cod/cif/1/01/12/1011217.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_1011217
loop_
_publ_author_name
'Hendricks, S B'
'Kosting, P R'
_publ_section_title
;
The crystal structure of Fe2 P, Fe2 N, Fe3 N and Fe B.
;
_journal_coden_ASTM ZEKGAX
_journal_name_full
;
Zeitschrift fuer Kristallographie, Kristallgeometrie, Kristallphysik,
Kristallchemie (-144,1977)
;
_journal_page_first 511
_journal_page_last 533
_journal_volume 74
_journal_year 1930
_chemical_compound_source synthetic
_chemical_formula_structural 'Fe3 N'
_chemical_formula_sum 'Fe3 N'
_chemical_name_mineral Siderazot
_chemical_name_systematic 'Iron nitride (3/1)'
_space_group_IT_number 149
_symmetry_cell_setting trigonal
_symmetry_Int_Tables_number 149
_symmetry_space_group_name_Hall 'P 3 2'
_symmetry_space_group_name_H-M 'P 3 1 2'
_cell_angle_alpha 90
_cell_angle_beta 90
_cell_angle_gamma 120
_cell_formula_units_Z 2
_cell_length_a 4.668
_cell_length_b 4.668
_cell_length_c 4.362
_cell_volume 82.3
_exptl_crystal_density_meas 7.3
_cod_database_code 1011217
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
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_symmetry_multiplicity
_atom_site_Wyckoff_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 Fe1+ 6 l 0. 0.3333 0.25 1. 0 d
N1 N3- 1 a 0. 0. 0. 1. 0 d
N2 N3- 1 d 0.3333 0.6667 0.5 1. 0 d
loop_
_atom_type_symbol
_atom_type_oxidation_number
Fe1+ 1.000
N3- -3.000
|
1011218.cif | #------------------------------------------------------------------------------
#$Date: 2023-03-24 18:37:27 +0200 (Fri, 24 Mar 2023) $
#$Revision: 282053 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/01/12/1011218.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_1011218
loop_
_publ_author_name
'Bozorth, R M'
_publ_section_title
;
The crystal structures of the cubic forms of arsenious and antimonous
oxides
;
_journal_coden_ASTM JACSAT
_journal_name_full 'Journal of the American Chemical Society'
_journal_page_first 1621
_journal_page_last 1627
_journal_paper_doi 10.1021/ja01660a006
_journal_volume 45
_journal_year 1923
_chemical_compound_source 'from Mont Hamimat, Algeria'
_chemical_formula_structural 'Sb4 O6'
_chemical_formula_sum 'O6 Sb4'
_chemical_name_mineral Senarmontite
_chemical_name_systematic 'Tetraantimony 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 11.14
_cell_length_b 11.14
_cell_length_c 11.14
_cell_volume 1382.5
_database_code_amcsd 0014075
_exptl_crystal_density_diffrn 5.602
_exptl_crystal_density_meas 5.4
_cod_original_sg_symbol_H-M 'F d -3 m S'
_cod_database_code 1011218
loop_
_space_group_symop_operation_xyz
x,y,z
y,z,x
z,x,y
x,z,y
y,x,z
z,y,x
x,-y,-z
y,-z,-x
z,-x,-y
x,-z,-y
y,-x,-z
z,-y,-x
-x,y,-z
-y,z,-x
-z,x,-y
-x,z,-y
-y,x,-z
-z,y,-x
-x,-y,z
-y,-z,x
-z,-x,y
-x,-z,y
-y,-x,z
-z,-y,x
1/4-x,1/4-y,1/4-z
1/4-y,1/4-z,1/4-x
1/4-z,1/4-x,1/4-y
1/4-x,1/4-z,1/4-y
1/4-y,1/4-x,1/4-z
1/4-z,1/4-y,1/4-x
1/4-x,1/4+y,1/4+z
1/4-y,1/4+z,1/4+x
1/4-z,1/4+x,1/4+y
1/4-x,1/4+z,1/4+y
1/4-y,1/4+x,1/4+z
1/4-z,1/4+y,1/4+x
1/4+x,1/4-y,1/4+z
1/4+y,1/4-z,1/4+x
1/4+z,1/4-x,1/4+y
1/4+x,1/4-z,1/4+y
1/4+y,1/4-x,1/4+z
1/4+z,1/4-y,1/4+x
1/4+x,1/4+y,1/4-z
1/4+y,1/4+z,1/4-x
1/4+z,1/4+x,1/4-y
1/4+x,1/4+z,1/4-y
1/4+y,1/4+x,1/4-z
1/4+z,1/4+y,1/4-x
x,1/2+y,1/2+z
1/2+x,y,1/2+z
1/2+x,1/2+y,z
y,1/2+z,1/2+x
1/2+y,z,1/2+x
1/2+y,1/2+z,x
z,1/2+x,1/2+y
1/2+z,x,1/2+y
1/2+z,1/2+x,y
x,1/2+z,1/2+y
1/2+x,z,1/2+y
1/2+x,1/2+z,y
y,1/2+x,1/2+z
1/2+y,x,1/2+z
1/2+y,1/2+x,z
z,1/2+y,1/2+x
1/2+z,y,1/2+x
1/2+z,1/2+y,x
x,1/2-y,1/2-z
1/2+x,-y,1/2-z
1/2+x,1/2-y,-z
y,1/2-z,1/2-x
1/2+y,-z,1/2-x
1/2+y,1/2-z,-x
z,1/2-x,1/2-y
1/2+z,-x,1/2-y
1/2+z,1/2-x,-y
x,1/2-z,1/2-y
1/2+x,-z,1/2-y
1/2+x,1/2-z,-y
y,1/2-x,1/2-z
1/2+y,-x,1/2-z
1/2+y,1/2-x,-z
z,1/2-y,1/2-x
1/2+z,-y,1/2-x
1/2+z,1/2-y,-x
-x,1/2+y,1/2-z
1/2-x,y,1/2-z
1/2-x,1/2+y,-z
-y,1/2+z,1/2-x
1/2-y,z,1/2-x
1/2-y,1/2+z,-x
-z,1/2+x,1/2-y
1/2-z,x,1/2-y
1/2-z,1/2+x,-y
-x,1/2+z,1/2-y
1/2-x,z,1/2-y
1/2-x,1/2+z,-y
-y,1/2+x,1/2-z
1/2-y,x,1/2-z
1/2-y,1/2+x,-z
-z,1/2+y,1/2-x
1/2-z,y,1/2-x
1/2-z,1/2+y,-x
-x,1/2-y,1/2+z
1/2-x,-y,1/2+z
1/2-x,1/2-y,z
-y,1/2-z,1/2+x
1/2-y,-z,1/2+x
1/2-y,1/2-z,x
-z,1/2-x,1/2+y
1/2-z,-x,1/2+y
1/2-z,1/2-x,y
-x,1/2-z,1/2+y
1/2-x,-z,1/2+y
1/2-x,1/2-z,y
-y,1/2-x,1/2+z
1/2-y,-x,1/2+z
1/2-y,1/2-x,z
-z,1/2-y,1/2+x
1/2-z,-y,1/2+x
1/2-z,1/2-y,x
1/4-x,3/4-y,3/4-z
3/4-x,1/4-y,3/4-z
3/4-x,3/4-y,1/4-z
1/4-y,3/4-z,3/4-x
3/4-y,1/4-z,3/4-x
3/4-y,3/4-z,1/4-x
1/4-z,3/4-x,3/4-y
3/4-z,1/4-x,3/4-y
3/4-z,3/4-x,1/4-y
1/4-x,3/4-z,3/4-y
3/4-x,1/4-z,3/4-y
3/4-x,3/4-z,1/4-y
1/4-y,3/4-x,3/4-z
3/4-y,1/4-x,3/4-z
3/4-y,3/4-x,1/4-z
1/4-z,3/4-y,3/4-x
3/4-z,1/4-y,3/4-x
3/4-z,3/4-y,1/4-x
1/4-x,3/4+y,3/4+z
3/4-x,1/4+y,3/4+z
3/4-x,3/4+y,1/4+z
1/4-y,3/4+z,3/4+x
3/4-y,1/4+z,3/4+x
3/4-y,3/4+z,1/4+x
1/4-z,3/4+x,3/4+y
3/4-z,1/4+x,3/4+y
3/4-z,3/4+x,1/4+y
1/4-x,3/4+z,3/4+y
3/4-x,1/4+z,3/4+y
3/4-x,3/4+z,1/4+y
1/4-y,3/4+x,3/4+z
3/4-y,1/4+x,3/4+z
3/4-y,3/4+x,1/4+z
1/4-z,3/4+y,3/4+x
3/4-z,1/4+y,3/4+x
3/4-z,3/4+y,1/4+x
1/4+x,3/4-y,3/4+z
3/4+x,1/4-y,3/4+z
3/4+x,3/4-y,1/4+z
1/4+y,3/4-z,3/4+x
3/4+y,1/4-z,3/4+x
3/4+y,3/4-z,1/4+x
1/4+z,3/4-x,3/4+y
3/4+z,1/4-x,3/4+y
3/4+z,3/4-x,1/4+y
1/4+x,3/4-z,3/4+y
3/4+x,1/4-z,3/4+y
3/4+x,3/4-z,1/4+y
1/4+y,3/4-x,3/4+z
3/4+y,1/4-x,3/4+z
3/4+y,3/4-x,1/4+z
1/4+z,3/4-y,3/4+x
3/4+z,1/4-y,3/4+x
3/4+z,3/4-y,1/4+x
1/4+x,3/4+y,3/4-z
3/4+x,1/4+y,3/4-z
3/4+x,3/4+y,1/4-z
1/4+y,3/4+z,3/4-x
3/4+y,1/4+z,3/4-x
3/4+y,3/4+z,1/4-x
1/4+z,3/4+x,3/4-y
3/4+z,1/4+x,3/4-y
3/4+z,3/4+x,1/4-y
1/4+x,3/4+z,3/4-y
3/4+x,1/4+z,3/4-y
3/4+x,3/4+z,1/4-y
1/4+y,3/4+x,3/4-z
3/4+y,1/4+x,3/4-z
3/4+y,3/4+x,1/4-z
1/4+z,3/4+y,3/4-x
3/4+z,1/4+y,3/4-x
3/4+z,3/4+y,1/4-x
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_symmetry_multiplicity
_atom_site_Wyckoff_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
_atom_site_attached_hydrogens
_atom_site_calc_flag
Sb1 Sb3+ 32 e 0.885 0.885 0.885 1. 0 d
O1 O2- 48 f 0.23 0. 0. 1. 0 d
loop_
_atom_type_symbol
_atom_type_oxidation_number
Sb3+ 3.000
O2- -2.000
loop_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 ChemSpider 17616662
2 AMCSD 0014075
|
1011219.cif | #------------------------------------------------------------------------------
#$Date: 2015-01-27 21:58:39 +0200 (Tue, 27 Jan 2015) $
#$Revision: 130149 $
#$URL: svn://www.crystallography.net/cod/cif/1/01/12/1011219.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_1011219
loop_
_publ_author_name
'Pauling, L'
'Hultgren, R'
_publ_section_title 'The crystal structure of sulvanite Cu3 V S4'
_journal_coden_ASTM ZEKGAX
_journal_name_full
;
Zeitschrift fuer Kristallographie, Kristallgeometrie, Kristallphysik,
Kristallchemie (-144,1977)
;
_journal_page_first 204
_journal_page_last 212
_journal_volume 84
_journal_year 1932
_chemical_compound_source 'from Mercur, Utah'
_chemical_formula_structural 'Cu3 (V S4)'
_chemical_formula_sum 'Cu3 S4 V'
_chemical_name_mineral Sulvanite
_chemical_name_systematic 'Copper(I) tetrathiovanadate'
_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 5.370(5)
_cell_length_b 5.370(5)
_cell_length_c 5.370(5)
_cell_volume 154.9
_exptl_crystal_density_meas 4.01(2)
_cod_database_code 1011219
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
V1 V5+ 1 a 0. 0. 0. 1. 0 d
Cu1 Cu1+ 3 d 0.5 0. 0. 1. 0 d
S1 S2- 4 e 0.235(4) 0.235(4) 0.235(4) 1. 0 d
loop_
_atom_type_symbol
_atom_type_oxidation_number
V5+ 5.000
Cu1+ 1.000
S2- -2.000
|
1011220.cif | #------------------------------------------------------------------------------
#$Date: 2013-03-28 18:17:04 +0200 (Thu, 28 Mar 2013) $
#$Revision: 77586 $
#$URL: svn://www.crystallography.net/cod/cif/1/01/12/1011220.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_1011220
loop_
_publ_author_name
'Zachariasen, W H'
_publ_section_title 'The crystal structure of titanite'
_journal_coden_ASTM ZEKGAX
_journal_name_full
;
Zeitschrift fuer Kristallographie, Kristallgeometrie, Kristallphysik,
Kristallchemie (-144,1977)
;
_journal_page_first 7
_journal_page_last 16
_journal_volume 73
_journal_year 1930
_chemical_compound_source 'from Lindvikskollen, Krageroe, Norway'
_chemical_formula_structural 'Ca Ti (Si O4) O'
_chemical_formula_sum 'Ca O5 Si Ti'
_chemical_name_mineral Titanite
_chemical_name_systematic 'Calcium titanium silicate oxide'
_symmetry_cell_setting monoclinic
_symmetry_Int_Tables_number 15
_symmetry_space_group_name_H-M 'C 1 2/c 1 S'
_cell_angle_alpha 90
_cell_angle_beta 119.72
_cell_angle_gamma 90
_cell_formula_units_Z 4
_cell_length_a 6.55(1)
_cell_length_b 8.70(1)
_cell_length_c 7.43(1)
_cell_volume 367.7
_exptl_crystal_density_meas 3.52
_cod_database_code 1011220
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
Ca1 Ca2+ 4 e 0. -0.0833 0. 1. 0 d
Ti1 Ti4+ 4 c 0.25 0.25 0.25 1. 0 d
Si1 Si4+ 4 e 0. -0.431 0. 1. 0 d
O1 O2- 4 e 0. 0.1875 0. 1. 0 d
O2 O2- 8 f 0.25 0.461 0.15 1. 0 d
O3 O2- 8 f -0.0278 -0.322 0.15 1. 0 d
loop_
_atom_type_symbol
_atom_type_oxidation_number
Ca2+ 2.000
Ti4+ 4.000
Si4+ 4.000
O2- -2.000
|
1011221.cif | #------------------------------------------------------------------------------
#$Date: 2016-02-14 16:26:36 +0200 (Sun, 14 Feb 2016) $
#$Revision: 176435 $
#$URL: svn://www.crystallography.net/cod/cif/1/01/12/1011221.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_1011221
loop_
_publ_author_name
'Warren, B E'
'Modell, D I'
_publ_section_title
;
The structure of vesuvianite Ca10 Al4 (Mg Fe)2 Si9 O34 (O H)4
;
_journal_coden_ASTM ZEKGAX
_journal_name_full
;
Zeitschrift fuer Kristallographie, Kristallgeometrie, Kristallphysik,
Kristallchemie (-144,1977)
;
_journal_page_first 422
_journal_page_last 432
_journal_volume 78
_journal_year 1931
_chemical_compound_source
;
from Franklin, New Jersey and Sanford, Maine
;
_chemical_formula_structural 'Ca10 (Mg Fe) Al4 (Si O4)5 (Si2 O7)2 (O H)4'
_chemical_formula_sum 'Al4 Ca10 Fe H4 Mg O38 Si9'
_chemical_name_mineral Vesuvianite
_chemical_name_systematic
;
Decacalcium magnesium iron tetraaluminium pentakis(silicate)
bis(disilicate) tetrahydroxide
;
_symmetry_cell_setting tetragonal
_symmetry_Int_Tables_number 126
_symmetry_space_group_name_H-M 'P 4/n n c Z1'
_cell_angle_alpha 90
_cell_angle_beta 90
_cell_angle_gamma 90
_cell_formula_units_Z 4
_cell_length_a 15.63
_cell_length_b 15.63
_cell_length_c 11.83
_cell_volume 2890.0
_exptl_crystal_density_meas 3.4
_cod_original_formula_sum 'H4 Al4 Ca10 Fe Mg O38 Si9'
_cod_database_code 1011221
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,1/2-y,1/2-z
-x,1/2+y,1/2+z
1/2-x,y,1/2-z
1/2+x,-y,1/2+z
1/2+y,1/2+x,1/2-z
1/2-y,1/2-x,1/2+z
-y,-x,1/2-z
y,x,1/2+z
-y,1/2+x,z
y,1/2-x,-z
1/2+y,-x,z
1/2-y,x,-z
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_symmetry_multiplicity
_atom_site_Wyckoff_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
_atom_site_attached_hydrogens
_atom_site_calc_flag
Si1 Si4+ 4 e 0.25 0.25 0. 1. 0 d
Si2 Si4+ 16 k 0.19 0.05 0.87 1. 0 d
Si3 Si4+ 16 k 0.09 -0.17 0.37 1. 0 d
Ca1 Ca2+ 4 ? 0.25 0.25 0.25 1. 0 d
Ca2 Ca2+ 16 k 0.19 0.05 0.36 1. 0 d
Ca3 Ca2+ 16 k 0.09 -0.17 0.88 1. 0 d
Ca4 Ca2+ 4 ? 0.25 -0.25 0.13 1. 0 d
Fe1 Fe2+ 8 f 0. 0. 0. 0.5 0 d
Mg1 Mg2+ 8 f 0. 0. 0. 0.5 0 d
Al1 Al3+ 16 k 0.11 0.11 0.13 1. 0 d
O1 O2- 16 k 0.22 0.17 0.08 1. 0 d
O2 O2- 16 k 0.13 0.16 0.28 1. 0 d
O3 O2- 16 k 0.06 0.22 0.08 1. 0 d
O4 O2- 16 k 0.07 0.13 0.48 1. 0 d
O5 O2- 16 k 0.17 0.01 0.18 1. 0 d
O6 O2- 16 k 0.01 0.06 0.17 1. 0 d
O7 O2- 16 k -0.05 0.18 0.32 1. 0 d
O8 O2- 16 k 0.1 -0.08 0.07 1. 0 d
O9 O2- 8 h 0.16 -0.16 0.25 1. 0 d
O10 O2- 16 k 0.13 -0.25 0.06 1. 1 d
H1 H1+ 16 k -1. -1. -1. 1. 0 dum
loop_
_atom_type_symbol
_atom_type_oxidation_number
Si4+ 4.000
Ca2+ 2.000
Fe2+ 2.000
Mg2+ 2.000
Al3+ 3.000
O2- -2.000
H1+ 1.000
|
1011222.cif | #------------------------------------------------------------------------------
#$Date: 2016-02-14 16:26:36 +0200 (Sun, 14 Feb 2016) $
#$Revision: 176435 $
#$URL: svn://www.crystallography.net/cod/cif/1/01/12/1011222.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_1011222
loop_
_publ_author_name
'Warren, B E'
_publ_section_title
;
The structure of tremolite H2 Ca2 Mg5 (Si O3)8
;
_journal_coden_ASTM ZEKGAX
_journal_name_full
;
Zeitschrift fuer Kristallographie, Kristallgeometrie, Kristallphysik,
Kristallchemie (-144,1977)
;
_journal_page_first 42
_journal_page_last 57
_journal_volume 72
_journal_year 1929
_chemical_compound_source 'from New York localities'
_chemical_formula_structural 'Ca2 Mg5 (Si8 O22) (O H)2'
_chemical_formula_sum 'Ca2 H2 Mg5 O24 Si8'
_chemical_name_mineral Tremolite
_chemical_name_systematic
;
Dicalcium pentamagnesium catena-octasilicate dihydroxide
;
_space_group_IT_number 12
_symmetry_cell_setting monoclinic
_symmetry_Int_Tables_number 12
_symmetry_space_group_name_Hall '-I 2y'
_symmetry_space_group_name_H-M 'I 1 2/m 1'
_cell_angle_alpha 90
_cell_angle_beta 73.97
_cell_angle_gamma 90
_cell_formula_units_Z 2
_cell_length_a 9.77
_cell_length_b 17.79999
_cell_length_c 5.26
_cell_volume 879.2
_exptl_crystal_density_meas 3
_cod_original_formula_sum 'H2 Ca2 Mg5 O24 Si8'
_cod_database_code 1011222
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
-x,y,-z
-x,-y,-z
x,-y,z
1/2+x,1/2+y,1/2+z
1/2-x,1/2+y,1/2-z
1/2-x,1/2-y,1/2-z
1/2+x,1/2-y,1/2+z
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_symmetry_multiplicity
_atom_site_Wyckoff_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
_atom_site_attached_hydrogens
_atom_site_calc_flag
O1 O2- 8 j 0.14 0.08 0.1 1. 0 d
O2 O2- 4 i 0.14 0. -0.4 1. 1 d
O3 O2- 8 j 0.14 0.18 -0.4 1. 0 d
O4 O2- 8 j 0.14 0.25 0.1 1. 0 d
O5 O2- 8 j 0.14 0.36 -0.25 1. 0 d
O6 O2- 8 j 0.14 0.39 0.25 1. 0 d
O7 O2- 4 i 0.14 0.5 -0.4 1. 0 d
Ca1 Ca2+ 4 h 0. 0.28 0.5 1. 0 d
Mg1 Mg2+ 4 h 0. 0.09 0.5 1. 0 d
Mg2 Mg2+ 4 g 0. 0.17 0. 1. 0 d
Mg3 Mg2+ 2 a 0. 0. 0. 1. 0 d
Si1 Si4+ 8 j 0.29 0.08 0.01 1. 0 d
Si2 Si4+ 8 j 0.29 0.18 -0.49 1. 0 d
H1 H1+ 4 i -1. -1. -1. 1. 0 dum
loop_
_atom_type_symbol
_atom_type_oxidation_number
O2- -2.000
Ca2+ 2.000
Mg2+ 2.000
Si4+ 4.000
H1+ 1.000
|
1011223.cif | #------------------------------------------------------------------------------
#$Date: 2015-01-27 21:58:39 +0200 (Tue, 27 Jan 2015) $
#$Revision: 130149 $
#$URL: svn://www.crystallography.net/cod/cif/1/01/12/1011223.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_1011223
loop_
_publ_author_name
'Corey, R B'
'Wyckoff, R W G'
_publ_section_title 'The crystal structure of zinc hydroxide'
_journal_coden_ASTM ZEKGAX
_journal_name_full
;
Zeitschrift fuer Kristallographie, Kristallgeometrie, Kristallphysik,
Kristallchemie (-144,1977)
;
_journal_page_first 8
_journal_page_last 18
_journal_volume 86
_journal_year 1933
_chemical_compound_source 'synthetic by precipitation'
_chemical_formula_structural 'Zn (O H)2'
_chemical_formula_sum 'H2 O2 Zn'
_chemical_name_mineral Wuelfingite
_chemical_name_systematic 'Zinc hydroxide'
_space_group_IT_number 19
_symmetry_cell_setting orthorhombic
_symmetry_Int_Tables_number 19
_symmetry_space_group_name_Hall 'P 2ac 2ab'
_symmetry_space_group_name_H-M 'P 21 21 21'
_cell_angle_alpha 90
_cell_angle_beta 90
_cell_angle_gamma 90
_cell_formula_units_Z 4
_cell_length_a 5.16
_cell_length_b 8.53
_cell_length_c 4.92
_cell_volume 216.6
_exptl_crystal_density_meas 3.05
_cod_database_code 1011223
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
1/2-x,-y,1/2+z
1/2+x,1/2-y,-z
-x,1/2+y,1/2-z
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_symmetry_multiplicity
_atom_site_Wyckoff_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
_atom_site_attached_hydrogens
_atom_site_calc_flag
Zn1 Zn2+ 4 a 0.1 0.125 0.175 1. 0 d
O1 O2- 4 a 0.43 0.025 0.085 1. 1 d
O2 O2- 4 a 0.125 0.325 0.37 1. 1 d
loop_
_atom_type_symbol
_atom_type_oxidation_number
Zn2+ 2.000
O2- -2.000
H1+ 1.000
|
1011224.cif | #------------------------------------------------------------------------------
#$Date: 2015-01-27 21:58:39 +0200 (Tue, 27 Jan 2015) $
#$Revision: 130149 $
#$URL: svn://www.crystallography.net/cod/cif/1/01/12/1011224.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_1011224
loop_
_publ_author_name
'Taylor, W H'
_publ_section_title
;
The structure of sanidine and other feldspars 2.56
;
_journal_coden_ASTM ZEKGAX
_journal_name_full
;
Zeitschrift fuer Kristallographie, Kristallgeometrie, Kristallphysik,
Kristallchemie (-144,1977)
;
_journal_page_first 425
_journal_page_last 442
_journal_volume 85
_journal_year 1933
_chemical_compound_source 'from Mount Vesuvius,Italy'
_chemical_formula_structural 'K (Al Si3 O8)'
_chemical_formula_sum 'Al K O8 Si3'
_chemical_name_mineral Sanidine
_chemical_name_systematic 'Potassium tecto-alumotrisilicate *'
_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 116.1
_cell_angle_gamma 90
_cell_formula_units_Z 4
_cell_length_a 8.45
_cell_length_b 12.9
_cell_length_c 7.15
_cell_volume 699.9
_exptl_crystal_density_meas 2.56
_cod_database_code 1011224
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
O1 O2- 4 g 0. 0.1388 0. 1. 0 d
O2 O2- 4 i 0.6583 0. 0.2367 1. 0 d
O3 O2- 8 j 0.8214 0.153 0.2367 1. 0 d
O4 O2- 8 j 0. 0.3193 0.2507 1. 0 d
O5 O2- 8 j 0.1524 0.1248 0.4169 1. 0 d
Si1 Si4+ 8 j 0. 0.186 0.2167 0.75 0 d
Si2 Si4+ 8 j 0.7023 0.1109 0.3479 0.75 0 d
Al1 Al3+ 8 j 0. 0.186 0.2167 0.25 0 d
Al2 Al3+ 8 j 0.7023 0.1109 0.3479 0.25 0 d
K1 K1+ 4 i 0.294 0. 0.1394 1. 0 d
loop_
_atom_type_symbol
_atom_type_oxidation_number
O2- -2.000
Si4+ 4.000
Al3+ 3.000
K1+ 1.000
|
1011225.cif | #------------------------------------------------------------------------------
#$Date: 2015-01-27 21:58:39 +0200 (Tue, 27 Jan 2015) $
#$Revision: 130149 $
#$URL: svn://www.crystallography.net/cod/cif/1/01/12/1011225.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_1011225
loop_
_publ_author_name
'Ketelaar, J A A'
_publ_section_title
;
Kristalstructuur en colloidchemische Eigenschappen van Vanadiumpentoxyd
;
_journal_coden_ASTM CHWEAP
_journal_name_full 'Chemisch Weekblad'
_journal_page_first 51
_journal_page_last 57
_journal_volume 33
_journal_year 1936
_chemical_compound_source 'synthetic from melt'
_chemical_formula_structural 'V2 O5'
_chemical_formula_sum 'O5 V2'
_chemical_name_mineral Shcherbianite
_chemical_name_systematic 'Vanadium oxide'
_space_group_IT_number 31
_symmetry_cell_setting orthorhombic
_symmetry_Int_Tables_number 31
_symmetry_space_group_name_Hall 'P 2ac -2'
_symmetry_space_group_name_H-M 'P m n 21'
_cell_angle_alpha 90
_cell_angle_beta 90
_cell_angle_gamma 90
_cell_formula_units_Z 2
_cell_length_a 11.48(1)
_cell_length_b 4.36(5)
_cell_length_c 3.555(5)
_cell_volume 177.9
_exptl_crystal_density_meas 3.33
_cod_database_code 1011225
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
-x,y,z
1/2-x,-y,1/2+z
1/2+x,-y,1/2+z
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_symmetry_multiplicity
_atom_site_Wyckoff_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
_atom_site_attached_hydrogens
_atom_site_calc_flag
V1 V5+ 4 b 0.146 0.09 0. 1. 0 d
O1 O2- 4 b 0.155 0.45 0.92 1. 0 d
O2 O2- 2 a 0.5 -0.17 0.61 1. 0 d
O3 O2- 4 b 0.195 0.04 0.46 1. 0 d
loop_
_atom_type_symbol
_atom_type_oxidation_number
V5+ 5.000
O2- -2.000
|
1011226.cif | #------------------------------------------------------------------------------
#$Date: 2016-02-18 17:37:37 +0200 (Thu, 18 Feb 2016) $
#$Revision: 176729 $
#$URL: svn://www.crystallography.net/cod/cif/1/01/12/1011226.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_1011226
loop_
_publ_author_name
'Bragg, L W'
_publ_section_title 'The structure of phenacite Be2 Si O4'
_journal_coden_ASTM PRLAAZ
_journal_name_full
;
Proceedings of the Royal Society of London, Series A: Mathematical and
Physical Sciences (76,1906-)
;
_journal_page_first 642
_journal_page_last 657
_journal_paper_doi 10.1098/rspa.1927.0013
_journal_volume 113
_journal_year 1927
_chemical_formula_structural 'Be2 (Si O4)'
_chemical_formula_sum 'Be2 O4 Si'
_chemical_name_mineral Phenakite
_chemical_name_systematic 'Diberyllium silicate'
_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 108.02
_cell_angle_beta 108.02
_cell_angle_gamma 108.02
_cell_formula_units_Z 6
_cell_length_a 7.684
_cell_length_b 7.684
_cell_length_c 7.684
_cell_volume 366.8
_exptl_crystal_density_meas 2.98
_cod_original_sg_symbol_H-M 'R -3 R'
_cod_database_code 1011226
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
y,z,x
z,x,y
-x,-y,-z
-y,-z,-x
-z,-x,-y
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_symmetry_multiplicity
_atom_site_Wyckoff_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
_atom_site_attached_hydrogens
_atom_site_calc_flag
Si1 Si4+ 6 f 0.039 0.449 0.261 1. 0 d
O1 O2- 6 f 0.158 0.463 0.13 1. 0 d
O2 O2- 6 f -0.07 0.57 0.25 1. 0 d
O3 O2- 6 f -0.121 0.214 0.157 1. 0 d
O4 O2- 6 f 0.212 0.547 0.491 1. 0 d
Be1 Be2+ 6 f -1. -1. -1. 2. 0 dum
loop_
_atom_type_symbol
_atom_type_oxidation_number
Si4+ 4.000
O2- -2.000
Be2+ 2.000
|
1011227.cif | #------------------------------------------------------------------------------
#$Date: 2015-01-27 21:58:39 +0200 (Tue, 27 Jan 2015) $
#$Revision: 130149 $
#$URL: svn://www.crystallography.net/cod/cif/1/01/12/1011227.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_1011227
loop_
_publ_author_name
'Barnick, M'
_publ_section_title
;
Strukturuntersuchungen des natuerlichen Wollastonits
;
_journal_coden_ASTM THEBEF
_journal_name_full 'Diss. Univ. Berlin'
_journal_page_first 1
_journal_page_last 43
_journal_volume 1936
_journal_year 1936
_chemical_compound_source 'from Cziklova, Banat'
_chemical_formula_structural 'Ca3 (Si3 O9)'
_chemical_formula_sum 'Ca3 O9 Si3'
_chemical_name_mineral 'Wollastonite 2M'
_chemical_name_systematic 'Calcium catena-trisilicate'
_space_group_IT_number 14
_symmetry_cell_setting monoclinic
_symmetry_Int_Tables_number 14
_symmetry_space_group_name_Hall '-P 2yab'
_symmetry_space_group_name_H-M 'P 1 21/a 1'
_cell_angle_alpha 90
_cell_angle_beta 95.41
_cell_angle_gamma 90
_cell_formula_units_Z 4
_cell_length_a 15.33
_cell_length_b 7.28
_cell_length_c 7.07
_cell_volume 785.5
_exptl_crystal_density_meas 2.91
_cod_database_code 1011227
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
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_symmetry_multiplicity
_atom_site_Wyckoff_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 e 0.2861 0.125 0.6722 1. 0 d
O2 O2- 4 e 0.2861 0.125 0.3083 1. 0 d
O3 O2- 4 e 0.4083 0.3056 0.4667 1. 0 d
O4 O2- 4 e 0.15 0.3056 0.8333 1. 0 d
O5 O2- 4 e 0.15 0.3056 0.2028 1. 0 d
O6 O2- 4 e 0.1361 0.125 0.5222 1. 0 d
O7 O2- 4 e 0.4083 -0.0556 0.4667 1. 0 d
O8 O2- 4 e 0.15 -0.0556 0.8333 1. 0 d
O9 O2- 4 e 0.15 -0.0556 0.2028 1. 0 d
Si1 Si4+ 4 e 0.3444 0.125 0.4778 1. 0 d
Si2 Si4+ 4 e 0.1833 0.125 0.7139 1. 0 d
Si3 Si4+ 4 e 0.1833 0.125 0.3028 1. 0 d
Ca1 Ca2+ 4 e 0.2361 0.125 0. 1. 0 d
Ca2 Ca2+ 4 e 0.0527 0.125 0.775 1. 0 d
Ca3 Ca2+ 4 e 0.4444 0.125 0.1889 1. 0 d
loop_
_atom_type_symbol
_atom_type_oxidation_number
O2- -2.000
Si4+ 4.000
Ca2+ 2.000
|
1011228.cif | #------------------------------------------------------------------------------
#$Date: 2018-07-06 22:17:43 +0300 (Fri, 06 Jul 2018) $
#$Revision: 208881 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/01/12/1011228.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_1011228
loop_
_publ_author_name
'Wyckoff, R. W. G.'
_publ_section_title
;
The crystal structures of some carbonates of the calcite group
;
_journal_coden_ASTM AJSCAP
_journal_name_full 'American Journal of Science'
_journal_page_first 317
_journal_page_last 360
_journal_paper_doi 10.2475/ajs.s4-50.299.317
_journal_volume 50
_journal_year 1920
_chemical_compound_source 'from Lake Co., Colorado'
_chemical_formula_structural 'Mn (C O3)'
_chemical_formula_sum 'C Mn O3'
_chemical_name_mineral Rhodochrosite
_chemical_name_systematic 'Manganese carbonate'
_symmetry_cell_setting trigonal
_symmetry_Int_Tables_number 167
_symmetry_space_group_name_H-M 'R -3 c RS'
_cell_angle_alpha 47.77
_cell_angle_beta 47.77
_cell_angle_gamma 47.77
_cell_formula_units_Z 2
_cell_length_a 5.84
_cell_length_b 5.84
_cell_length_c 5.84
_cell_volume 100.0
_exptl_crystal_density_meas 3.85
_cod_depositor_comments
;
Updating bibliography and correcting the summary chemical formula.
Antanas Vaitkus,
2018-07-06
;
_cod_database_code 1011228
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
Mn1 Mn2+ 2 b 0.25 0.25 0.25 1. 0 d
C1 C4+ 2 a 0. 0. 0. 1. 0 d
O1 O2- 6 e 0.27 -0.27 0. 1. 0 d
loop_
_atom_type_symbol
_atom_type_oxidation_number
Mn2+ 2
C4+ 4
O2- -2
loop_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 ChemSpider 8329682
|
1011229.cif | #------------------------------------------------------------------------------
#$Date: 2015-01-27 21:58:39 +0200 (Tue, 27 Jan 2015) $
#$Revision: 130149 $
#$URL: svn://www.crystallography.net/cod/cif/1/01/12/1011229.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_1011229
loop_
_publ_author_name
'Aminoff, G'
_publ_section_title
;
On the structure and chemical composition of Swedenborgite
;
_journal_coden_ASTM KSVHAO
_journal_name_full
;
Kunglia Svenska Vetenskaps Akademiens Handlingar
;
_journal_page_first 1
_journal_page_last 13
_journal_volume 11
_journal_year 1933
_chemical_compound_source 'from Langban, Sweden'
_chemical_formula_structural 'Na Be4 (Sb O3) O4'
_chemical_formula_sum 'Be4 Na O7 Sb'
_chemical_name_mineral Swedenborgite
_chemical_name_systematic
;
Sodium tetraberyllium catena-antimonate tetraoxide
;
_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 5.42
_cell_length_b 5.42
_cell_length_c 8.8
_cell_volume 223.9
_exptl_crystal_density_meas 4.29
_cod_database_code 1011229
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
O1 O2- 6 c 0.5 0.5 0. 1. 0 d
O2 O2- 6 c 0.1667 0.3333 0.25 1. 0 d
O3 O2- 2 a 0. 0. 0. 1. 0 d
Sb1 Sb5+ 2 b 0.3333 0.6667 0.125 1. 0 d
Na1 Na1+ 2 b 0.6667 0.3333 0.25 1. 0 d
Be1 Be2+ 12 d -1. -1. -1. 0.6667 0 dum
loop_
_atom_type_symbol
_atom_type_oxidation_number
O2- -2.000
Sb5+ 5.000
Na1+ 1.000
Be2+ 2.000
|
1011230.cif | #------------------------------------------------------------------------------
#$Date: 2016-02-14 16:26:36 +0200 (Sun, 14 Feb 2016) $
#$Revision: 176435 $
#$URL: svn://www.crystallography.net/cod/cif/1/01/12/1011230.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_1011230
loop_
_publ_author_name
'Bjoerling, C O'
'Westgren, A'
_publ_section_title
;
Minerals of the Varutrask pegmatite. IX. X-ray studies on triphylite,
varulite, and their oxidation products
;
_journal_coden_ASTM GFSFA4
_journal_name_full
;
Geologiska Foereningens i Stockholm Foerhandlingar
;
_journal_page_first 67
_journal_page_last 72
_journal_volume 60
_journal_year 1938
_chemical_compound_source 'from Varutrask, Sweden'
_chemical_formula_structural '(Mn0.65 Fe0.35) (P O4)'
_chemical_formula_sum 'Fe0.35 Mn0.65 O4 P'
_chemical_name_mineral Purpurite
_chemical_name_systematic
;
Manganese(III) iron(III) phosphate(V) (0.65/0.35/1)
;
_space_group_IT_number 62
_symmetry_cell_setting orthorhombic
_symmetry_Int_Tables_number 62
_symmetry_space_group_name_Hall '-P 2c 2ab'
_symmetry_space_group_name_H-M 'P b n m'
_cell_angle_alpha 90
_cell_angle_beta 90
_cell_angle_gamma 90
_cell_formula_units_Z 4
_cell_length_a 4.76
_cell_length_b 9.68
_cell_length_c 5.819
_cell_volume 268.1
_cod_original_formula_sum 'Fe.35 Mn.65 O4 P'
_cod_database_code 1011230
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
Mn1 Mn3+ 4 c -0.0278 0.2778 0.25 0.65 0 d
Fe1 Fe3+ 4 c -0.0278 0.2778 0.25 0.35 0 d
P1 P5+ 4 c 0.4167 0.0972 0.25 1. 0 d
O1 O2- 4 c -0.25 0.0556 0.25 1. 0 d
O2 O2- 4 c 0.25 0.4444 0.25 1. 0 d
O3 O2- 8 d 0.1944 0.1667 0.0278 1. 0 d
loop_
_atom_type_symbol
_atom_type_oxidation_number
Mn3+ 3.000
Fe3+ 3.000
P5+ 5.000
O2- -2.000
|
1011231.cif | #------------------------------------------------------------------------------
#$Date: 2023-03-26 11:09:57 +0300 (Sun, 26 Mar 2023) $
#$Revision: 282068 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/01/12/1011231.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_1011231
loop_
_publ_author_name
'Oftedal, I'
_publ_section_title
;
The crystal structure of skutterudite and related minerals
;
_journal_coden_ASTM NOGTAO
_journal_name_full 'Norsk Geologisk Tidsskrift'
_journal_page_first 250
_journal_page_last 257
_journal_volume 8
_journal_year 1926
_chemical_compound_source 'Skutterud, Norway'
_chemical_formula_structural 'Co As3'
_chemical_formula_sum 'As3 Co'
_chemical_name_mineral Skutterudite
_chemical_name_systematic 'Cobalt arsenide (1/3)'
_space_group_IT_number 204
_symmetry_cell_setting cubic
_symmetry_Int_Tables_number 204
_symmetry_space_group_name_Hall '-I 2 2 3'
_symmetry_space_group_name_H-M 'I m -3'
_cell_angle_alpha 90
_cell_angle_beta 90
_cell_angle_gamma 90
_cell_formula_units_Z 8
_cell_length_a 8.17
_cell_length_b 8.17
_cell_length_c 8.17
_cell_volume 545.3
_database_code_amcsd 0017723
_exptl_crystal_density_diffrn 6.911
_exptl_crystal_density_meas 6.8
_cod_database_code 1011231
loop_
_space_group_symop_operation_xyz
x,y,z
x,-y,-z
-x,y,-z
-x,-y,z
y,z,x
-y,-z,x
y,-z,-x
-y,z,-x
z,x,y
-z,x,-y
-z,-x,y
z,-x,-y
-x,-y,-z
-x,y,z
x,-y,z
x,y,-z
-y,-z,-x
y,z,-x
-y,z,x
y,-z,x
-z,-x,-y
z,-x,y
z,x,-y
-z,x,y
1/2+x,1/2+y,1/2+z
1/2+x,1/2-y,1/2-z
1/2-x,1/2+y,1/2-z
1/2-x,1/2-y,1/2+z
1/2+y,1/2+z,1/2+x
1/2-y,1/2-z,1/2+x
1/2+y,1/2-z,1/2-x
1/2-y,1/2+z,1/2-x
1/2+z,1/2+x,1/2+y
1/2-z,1/2+x,1/2-y
1/2-z,1/2-x,1/2+y
1/2+z,1/2-x,1/2-y
1/2-x,1/2-y,1/2-z
1/2-x,1/2+y,1/2+z
1/2+x,1/2-y,1/2+z
1/2+x,1/2+y,1/2-z
1/2-y,1/2-z,1/2-x
1/2+y,1/2+z,1/2-x
1/2-y,1/2+z,1/2+x
1/2+y,1/2-z,1/2+x
1/2-z,1/2-x,1/2-y
1/2+z,1/2-x,1/2+y
1/2+z,1/2+x,1/2-y
1/2-z,1/2+x,1/2+y
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_symmetry_multiplicity
_atom_site_Wyckoff_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
_atom_site_attached_hydrogens
_atom_site_calc_flag
Co1 Co0 8 c 0.25 0.25 0.25 1. 0 d
As1 As0 24 g 0. 0.35 0.15 1. 0 d
loop_
_atom_type_symbol
_atom_type_oxidation_number
Co0 0.000
As0 0.000
loop_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 AMCSD 0017723
|
1011232.cif | #------------------------------------------------------------------------------
#$Date: 2016-02-14 16:26:36 +0200 (Sun, 14 Feb 2016) $
#$Revision: 176435 $
#$URL: svn://www.crystallography.net/cod/cif/1/01/12/1011232.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_1011232
loop_
_publ_author_name
'de Jong, W F'
_publ_section_title 'Marmatit und christophit'
_journal_coden_ASTM ZEKGAX
_journal_name_full
;
Zeitschrift fuer Kristallographie, Kristallgeometrie, Kristallphysik,
Kristallchemie (-144,1977)
;
_journal_page_first 515
_journal_page_last 515
_journal_volume 66
_journal_year 1927
_chemical_compound_source 'rich) - from St. Barbara, California'
_chemical_formula_structural 'Zn0.73 Fe0.27 S'
_chemical_formula_sum 'Fe0.27 S Zn0.73'
_chemical_name_mineral 'Sphalerite (F'
_chemical_name_systematic 'Zinc iron sulfide (.7/.3/1)'
_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 5.415(5)
_cell_length_b 5.415
_cell_length_c 5.415
_cell_volume 158.8
_exptl_crystal_density_meas 3.9
_cod_original_formula_sum 'Fe.27 S Zn.73'
_cod_database_code 1011232
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
y,z,x
z,x,y
x,z,y
y,x,z
z,y,x
x,-y,-z
y,-z,-x
z,-x,-y
x,-z,-y
y,-x,-z
z,-y,-x
-x,y,-z
-y,z,-x
-z,x,-y
-x,z,-y
-y,x,-z
-z,y,-x
-x,-y,z
-y,-z,x
-z,-x,y
-x,-z,y
-y,-x,z
-z,-y,x
x,1/2+y,1/2+z
1/2+x,y,1/2+z
1/2+x,1/2+y,z
y,1/2+z,1/2+x
1/2+y,z,1/2+x
1/2+y,1/2+z,x
z,1/2+x,1/2+y
1/2+z,x,1/2+y
1/2+z,1/2+x,y
x,1/2+z,1/2+y
1/2+x,z,1/2+y
1/2+x,1/2+z,y
y,1/2+x,1/2+z
1/2+y,x,1/2+z
1/2+y,1/2+x,z
z,1/2+y,1/2+x
1/2+z,y,1/2+x
1/2+z,1/2+y,x
x,1/2-y,1/2-z
1/2+x,-y,1/2-z
1/2+x,1/2-y,-z
y,1/2-z,1/2-x
1/2+y,-z,1/2-x
1/2+y,1/2-z,-x
z,1/2-x,1/2-y
1/2+z,-x,1/2-y
1/2+z,1/2-x,-y
x,1/2-z,1/2-y
1/2+x,-z,1/2-y
1/2+x,1/2-z,-y
y,1/2-x,1/2-z
1/2+y,-x,1/2-z
1/2+y,1/2-x,-z
z,1/2-y,1/2-x
1/2+z,-y,1/2-x
1/2+z,1/2-y,-x
-x,1/2+y,1/2-z
1/2-x,y,1/2-z
1/2-x,1/2+y,-z
-y,1/2+z,1/2-x
1/2-y,z,1/2-x
1/2-y,1/2+z,-x
-z,1/2+x,1/2-y
1/2-z,x,1/2-y
1/2-z,1/2+x,-y
-x,1/2+z,1/2-y
1/2-x,z,1/2-y
1/2-x,1/2+z,-y
-y,1/2+x,1/2-z
1/2-y,x,1/2-z
1/2-y,1/2+x,-z
-z,1/2+y,1/2-x
1/2-z,y,1/2-x
1/2-z,1/2+y,-x
-x,1/2-y,1/2+z
1/2-x,-y,1/2+z
1/2-x,1/2-y,z
-y,1/2-z,1/2+x
1/2-y,-z,1/2+x
1/2-y,1/2-z,x
-z,1/2-x,1/2+y
1/2-z,-x,1/2+y
1/2-z,1/2-x,y
-x,1/2-z,1/2+y
1/2-x,-z,1/2+y
1/2-x,1/2-z,y
-y,1/2-x,1/2+z
1/2-y,-x,1/2+z
1/2-y,1/2-x,z
-z,1/2-y,1/2+x
1/2-z,-y,1/2+x
1/2-z,1/2-y,x
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_symmetry_multiplicity
_atom_site_Wyckoff_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
_atom_site_attached_hydrogens
_atom_site_calc_flag
Zn1 Zn2+ 4 a 0. 0. 0. 0.73 0 d
Fe1 Fe2+ 4 a 0. 0. 0. 0.27 0 d
S1 S2- 4 c 0.25 0.25 0.25 1. 0 d
loop_
_atom_type_symbol
_atom_type_oxidation_number
Zn2+ 2.000
Fe2+ 2.000
S2- -2.000
|
1011233.cif | #------------------------------------------------------------------------------
#$Date: 2016-02-14 16:26:36 +0200 (Sun, 14 Feb 2016) $
#$Revision: 176435 $
#$URL: svn://www.crystallography.net/cod/cif/1/01/12/1011233.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_1011233
loop_
_publ_author_name
'de Jong, W F'
_publ_section_title 'Marmatit und christophit'
_journal_coden_ASTM ZEKGAX
_journal_name_full
;
Zeitschrift fuer Kristallographie, Kristallgeometrie, Kristallphysik,
Kristallchemie (-144,1977)
;
_journal_page_first 515
_journal_page_last 515
_journal_volume 66
_journal_year 1927
_chemical_compound_source 'rich) - from Breitenbrunn, Saxony'
_chemical_formula_structural 'Zn0.66 Fe0.34 S'
_chemical_formula_sum 'Fe0.34 S Zn0.66'
_chemical_name_mineral 'Sphalerite (F'
_chemical_name_systematic 'Zinc iron sulfide (.7/.3/1)'
_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 5.431(5)
_cell_length_b 5.431
_cell_length_c 5.431
_cell_volume 160.2
_exptl_crystal_density_meas 3.9
_cod_original_formula_sum 'Fe.34 S Zn.66'
_cod_database_code 1011233
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
y,z,x
z,x,y
x,z,y
y,x,z
z,y,x
x,-y,-z
y,-z,-x
z,-x,-y
x,-z,-y
y,-x,-z
z,-y,-x
-x,y,-z
-y,z,-x
-z,x,-y
-x,z,-y
-y,x,-z
-z,y,-x
-x,-y,z
-y,-z,x
-z,-x,y
-x,-z,y
-y,-x,z
-z,-y,x
x,1/2+y,1/2+z
1/2+x,y,1/2+z
1/2+x,1/2+y,z
y,1/2+z,1/2+x
1/2+y,z,1/2+x
1/2+y,1/2+z,x
z,1/2+x,1/2+y
1/2+z,x,1/2+y
1/2+z,1/2+x,y
x,1/2+z,1/2+y
1/2+x,z,1/2+y
1/2+x,1/2+z,y
y,1/2+x,1/2+z
1/2+y,x,1/2+z
1/2+y,1/2+x,z
z,1/2+y,1/2+x
1/2+z,y,1/2+x
1/2+z,1/2+y,x
x,1/2-y,1/2-z
1/2+x,-y,1/2-z
1/2+x,1/2-y,-z
y,1/2-z,1/2-x
1/2+y,-z,1/2-x
1/2+y,1/2-z,-x
z,1/2-x,1/2-y
1/2+z,-x,1/2-y
1/2+z,1/2-x,-y
x,1/2-z,1/2-y
1/2+x,-z,1/2-y
1/2+x,1/2-z,-y
y,1/2-x,1/2-z
1/2+y,-x,1/2-z
1/2+y,1/2-x,-z
z,1/2-y,1/2-x
1/2+z,-y,1/2-x
1/2+z,1/2-y,-x
-x,1/2+y,1/2-z
1/2-x,y,1/2-z
1/2-x,1/2+y,-z
-y,1/2+z,1/2-x
1/2-y,z,1/2-x
1/2-y,1/2+z,-x
-z,1/2+x,1/2-y
1/2-z,x,1/2-y
1/2-z,1/2+x,-y
-x,1/2+z,1/2-y
1/2-x,z,1/2-y
1/2-x,1/2+z,-y
-y,1/2+x,1/2-z
1/2-y,x,1/2-z
1/2-y,1/2+x,-z
-z,1/2+y,1/2-x
1/2-z,y,1/2-x
1/2-z,1/2+y,-x
-x,1/2-y,1/2+z
1/2-x,-y,1/2+z
1/2-x,1/2-y,z
-y,1/2-z,1/2+x
1/2-y,-z,1/2+x
1/2-y,1/2-z,x
-z,1/2-x,1/2+y
1/2-z,-x,1/2+y
1/2-z,1/2-x,y
-x,1/2-z,1/2+y
1/2-x,-z,1/2+y
1/2-x,1/2-z,y
-y,1/2-x,1/2+z
1/2-y,-x,1/2+z
1/2-y,1/2-x,z
-z,1/2-y,1/2+x
1/2-z,-y,1/2+x
1/2-z,1/2-y,x
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_symmetry_multiplicity
_atom_site_Wyckoff_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
_atom_site_attached_hydrogens
_atom_site_calc_flag
Zn1 Zn2+ 4 a 0. 0. 0. 0.66 0 d
Fe1 Fe2+ 4 a 0. 0. 0. 0.34 0 d
S1 S2- 4 c 0.25 0.25 0.25 1. 0 d
loop_
_atom_type_symbol
_atom_type_oxidation_number
Zn2+ 2.000
Fe2+ 2.000
S2- -2.000
|
1011234.cif | #------------------------------------------------------------------------------
#$Date: 2016-02-14 16:26:36 +0200 (Sun, 14 Feb 2016) $
#$Revision: 176435 $
#$URL: svn://www.crystallography.net/cod/cif/1/01/12/1011234.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_1011234
loop_
_publ_author_name
'Peacock, M A'
'Berry, L G'
_publ_section_title
;
Roentgenographic observations on ore minerals
;
_journal_coden_ASTM UTSGAL
_journal_name_full
;
University of Toronto Studies, Geological Series
;
_journal_page_first 47
_journal_page_last 69
_journal_volume 44
_journal_year 1940
_chemical_compound_source 'from Carinthia, Austria'
_chemical_formula_structural 'Ni (As0.1 Sb0.9) S'
_chemical_formula_sum 'As0.1 Ni S Sb0.9'
_chemical_name_mineral 'Ullmannite (As)'
_chemical_name_systematic
;
Nickel arsenic antimony sulfide (1/0.1/0.9/1)
;
_space_group_IT_number 198
_symmetry_cell_setting cubic
_symmetry_Int_Tables_number 198
_symmetry_space_group_name_Hall 'P 2ac 2ab 3'
_symmetry_space_group_name_H-M 'P 21 3'
_cell_angle_alpha 90
_cell_angle_beta 90
_cell_angle_gamma 90
_cell_formula_units_Z 4
_cell_length_a 5.724(5)
_cell_length_b 5.724
_cell_length_c 5.724
_cell_volume 187.5
_exptl_crystal_density_meas 6.5
_cod_original_formula_sum 'As.1 Ni S Sb.9'
_cod_database_code 1011234
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
y,z,x
z,x,y
1/2+x,1/2-y,-z
1/2+y,1/2-z,-x
1/2+z,1/2-x,-y
-x,1/2+y,1/2-z
-y,1/2+z,1/2-x
-z,1/2+x,1/2-y
1/2-x,-y,1/2+z
1/2-y,-z,1/2+x
1/2-z,-x,1/2+y
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_symmetry_multiplicity
_atom_site_Wyckoff_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
_atom_site_attached_hydrogens
_atom_site_calc_flag
Ni1 Ni0 4 a 0. 0. 0. 1. 0 d
As1 As0 4 a 0.63 0.63 0.63 0.1 0 d
Sb1 Sb0 4 a 0.63 0.63 0.63 0.9 0 d
S1 S0 4 a 0.4 0.4 0.4 1. 0 d
loop_
_atom_type_symbol
_atom_type_oxidation_number
Ni0 0.000
As0 0.000
Sb0 0.000
S0 0.000
|
1011235.cif | #------------------------------------------------------------------------------
#$Date: 2015-01-27 21:58:39 +0200 (Tue, 27 Jan 2015) $
#$Revision: 130149 $
#$URL: svn://www.crystallography.net/cod/cif/1/01/12/1011235.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_1011235
loop_
_publ_author_name
'Vegard, L'
'Maurstad, A'
_publ_section_title
;
Die Kristallstruktur der wasserfreien Alaune R'R''' (S O4)2
;
_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 24
_journal_volume 1928
_journal_year 1928
_chemical_formula_structural 'K Al (S O4)2'
_chemical_formula_sum 'Al K O8 S2'
_chemical_name_mineral Steklite
_chemical_name_systematic 'Potassium aluminium sulfate(VI)'
_space_group_IT_number 150
_symmetry_cell_setting trigonal
_symmetry_Int_Tables_number 150
_symmetry_space_group_name_Hall 'P 3 2"'
_symmetry_space_group_name_H-M 'P 3 2 1'
_cell_angle_alpha 90
_cell_angle_beta 90
_cell_angle_gamma 120
_cell_formula_units_Z 1
_cell_length_a 4.706
_cell_length_b 4.706
_cell_length_c 7.96
_cell_volume 152.7
_exptl_crystal_density_meas 2.67
_cod_database_code 1011235
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
-y,x-y,z
y-x,-x,z
y,x,-z
-x,y-x,-z
x-y,-y,-z
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_symmetry_multiplicity
_atom_site_Wyckoff_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
_atom_site_attached_hydrogens
_atom_site_calc_flag
K1 K1+ 1 a 0. 0. 0. 1. 0 d
Al1 Al3+ 1 b 0. 0. 0.5 1. 0 d
S1 S6+ 2 d 0.3333 0.6667 0.222 1. 0 d
O1 O2- 2 d 0.3333 0.6667 0.016 1. 0 d
O2 O2- 6 g 0.328 0.344 0.317 1. 0 d
loop_
_atom_type_symbol
_atom_type_oxidation_number
K1+ 1.000
Al3+ 3.000
S6+ 6.000
O2- -2.000
|
1011236.cif | #------------------------------------------------------------------------------
#$Date: 2015-01-27 21:58:39 +0200 (Tue, 27 Jan 2015) $
#$Revision: 130149 $
#$URL: svn://www.crystallography.net/cod/cif/1/01/12/1011236.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_1011236
loop_
_publ_author_name
'Oftedal, I'
_publ_section_title
;
Die Gitterkonstanten von Ca O, Ca S, Ca Se, Ca Te.
;
_journal_coden_ASTM ZPCLAH
_journal_name_full
;
Zeitschrift fuer Physikalische Chemie (Leipzig)
;
_journal_page_first 135
_journal_page_last 158
_journal_volume 128
_journal_year 1927
_chemical_compound_source synthetic
_chemical_formula_structural 'Ca S'
_chemical_formula_sum 'Ca S'
_chemical_name_mineral Oldhamite
_chemical_name_systematic 'Calcium sulfide'
_space_group_IT_number 225
_symmetry_cell_setting cubic
_symmetry_Int_Tables_number 225
_symmetry_space_group_name_Hall '-F 4 2 3'
_symmetry_space_group_name_H-M 'F m -3 m'
_cell_angle_alpha 90
_cell_angle_beta 90
_cell_angle_gamma 90
_cell_formula_units_Z 4
_cell_length_a 5.686(5)
_cell_length_b 5.686(5)
_cell_length_c 5.686(5)
_cell_volume 183.8
_exptl_crystal_density_meas 2.58
_cod_database_code 1011236
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
Ca1 Ca2+ 4 a 0. 0. 0. 1. 0 d
S1 S2- 4 b 0.5 0.5 0.5 1. 0 d
loop_
_atom_type_symbol
_atom_type_oxidation_number
Ca2+ 2.000
S2- -2.000
|
1011237.cif | #------------------------------------------------------------------------------
#$Date: 2015-01-27 21:58:39 +0200 (Tue, 27 Jan 2015) $
#$Revision: 130149 $
#$URL: svn://www.crystallography.net/cod/cif/1/01/12/1011237.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_1011237
loop_
_publ_author_name
'Offner, F'
_publ_section_title
;
A redetermination of the parameter for Hauerite, Mn S2
;
_journal_coden_ASTM ZEKGAX
_journal_name_full
;
Zeitschrift fuer Kristallographie, Kristallgeometrie, Kristallphysik,
Kristallchemie (-144,1977)
;
_journal_page_first 182
_journal_page_last 184
_journal_volume 89
_journal_year 1934
_chemical_compound_source synthetic
_chemical_formula_structural 'Mn S2'
_chemical_formula_sum 'Mn S2'
_chemical_name_mineral Hauerite
_chemical_name_systematic 'Manganese perdisulfide'
_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 6.109(5)
_cell_length_b 6.109
_cell_length_c 6.109
_cell_volume 228.0
_cod_database_code 1011237
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
Mn1 Mn2+ 4 a 0. 0. 0. 1. 0 d
S1 S1- 8 c 0.4012(4) 0.4012 0.4012 1. 0 d
loop_
_atom_type_symbol
_atom_type_oxidation_number
Mn2+ 2.000
S1- -1.000
|
1011238.cif | #------------------------------------------------------------------------------
#$Date: 2023-03-26 11:09:57 +0300 (Sun, 26 Mar 2023) $
#$Revision: 282068 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/01/12/1011238.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_1011238
loop_
_publ_author_name
'Warren, B E'
'Modell, D I'
_publ_section_title 'The Structure of Enstatite, Mg Si O3'
_journal_coden_ASTM ZEKGAX
_journal_name_full
;
Zeitschrift fuer Kristallographie, Kristallgeometrie, Kristallphysik,
Kristallchemie (-144,1977)
;
_journal_page_first 1
_journal_page_last 14
_journal_volume 75
_journal_year 1930
_chemical_compound_source 'from Mt. Dore, Auvergne, France'
_chemical_formula_structural 'Fe.3 Mg.7 Si O3'
_chemical_formula_sum 'Fe0.3 Mg0.7 O3 Si'
_chemical_name_mineral Hypersthene
_chemical_name_systematic 'Magnesium iron(II) 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 18.2
_cell_length_b 8.86
_cell_length_c 5.2
_cell_volume 838.5
_database_code_amcsd 0018104
_exptl_crystal_density_diffrn 3.481
_exptl_crystal_density_meas 3.39
_cod_original_formula_sum 'Fe.3 Mg.7 O3 Si'
_cod_database_code 1011238
loop_
_space_group_symop_operation_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 0.13 0.33 0.37 0.7 0 d
Mg2 Mg2+ 8 c 0.13 -0.04 0.37 0.7 0 d
Fe1 Fe2+ 8 c 0.13 0.33 0.37 0.3 0 d
Fe2 Fe2+ 8 c 0.13 -0.04 0.37 0.3 0 d
Si1 Si4+ 8 c 0.03 -0.35 0.29 1. 0 d
Si2 Si4+ 8 c 0.22 -0.15 0.04 1. 0 d
O1 O2- 8 c 0.06 0.14 0.2 1. 0 d
O2 O2- 8 c 0.06 0.5 0.2 1. 0 d
O3 O2- 8 c 0.05 -0.25 0.05 1. 0 d
O4 O2- 8 c 0.19 0.35 0.06 1. 0 d
O5 O2- 8 c 0.19 0.01 0.05 1. 0 d
O6 O2- 8 c 0.2 -0.25 0.3 1. 0 d
loop_
_atom_type_symbol
_atom_type_oxidation_number
Mg2+ 2.000
Fe2+ 2.000
Si4+ 4.000
O2- -2.000
loop_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 AMCSD 0018104
|
1011239.cif | #------------------------------------------------------------------------------
#$Date: 2015-01-27 21:58:39 +0200 (Tue, 27 Jan 2015) $
#$Revision: 130149 $
#$URL: svn://www.crystallography.net/cod/cif/1/01/12/1011239.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_1011239
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
_chemical_formula_structural 'Cu I'
_chemical_formula_sum 'Cu I'
_chemical_name_mineral Marshite
_chemical_name_systematic 'Copper(I) iodide'
_space_group_IT_number 216
_symmetry_cell_setting cubic
_symmetry_Int_Tables_number 216
_symmetry_space_group_name_Hall 'F -4 2 3'
_symmetry_space_group_name_H-M 'F -4 3 m'
_cell_angle_alpha 90
_cell_angle_beta 90
_cell_angle_gamma 90
_cell_formula_units_Z 4
_cell_length_a 6.1
_cell_length_b 6.1
_cell_length_c 6.1
_cell_volume 227.0
_exptl_crystal_density_meas 5.67
_cod_database_code 1011239
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
I1 I1- 4 c 0.25 0.25 0.25 1. 0 d
loop_
_atom_type_symbol
_atom_type_oxidation_number
Cu1+ 1.000
I1- -1.000
|
1011240.cif | #------------------------------------------------------------------------------
#$Date: 2017-10-13 02:32:00 +0300 (Fri, 13 Oct 2017) $
#$Revision: 201954 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/01/12/1011240.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_1011240
loop_
_publ_author_name
'Pauling, L'
'Hendricks, S B'
_publ_section_title 'The Structure of Hematite'
_journal_coden_ASTM JACSAT
_journal_name_full 'Journal of the American Chemical Society'
_journal_page_first 781
_journal_page_last 790
_journal_paper_doi 10.1021/ja01680a027
_journal_volume 47
_journal_year 1925
_chemical_formula_structural 'Fe2 O3'
_chemical_formula_sum 'Fe2 O3'
_chemical_name_mineral Hematite
_chemical_name_systematic 'Iron(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 55.28
_cell_angle_beta 55.28
_cell_angle_gamma 55.28
_cell_formula_units_Z 2
_cell_length_a 5.43
_cell_length_b 5.43
_cell_length_c 5.43
_cell_volume 100.8
_exptl_crystal_density_meas 5.26(4)
_cod_original_sg_symbol_H-M 'R -3 c R'
_cod_database_code 1011240
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
Fe1 Fe3+ 4 c 0.105(1) 0.105(1) 0.105(1) 1. 0 d
O1 O2- 12 f 0.292(7) -0.292(7) 0. 0.5 0 d
loop_
_atom_type_symbol
_atom_type_oxidation_number
Fe3+ 3.000
O2- -2.000
loop_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 ChemSpider 14147
|
1011241.cif | #------------------------------------------------------------------------------
#$Date: 2016-02-18 17:37:37 +0200 (Thu, 18 Feb 2016) $
#$Revision: 176729 $
#$URL: svn://www.crystallography.net/cod/cif/1/01/12/1011241.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_1011241
loop_
_publ_author_name
'Barth, T F W'
'Posnjak, E'
_publ_section_title
;
Spinel structures: with and without variate atom equipoints
;
_journal_coden_ASTM ZEKGAX
_journal_name_full
;
Zeitschrift fuer Kristallographie, Kristallgeometrie, Kristallphysik,
Kristallchemie (-144,1977)
;
_journal_page_first 325
_journal_page_last 341
_journal_volume 82
_journal_year 1932
_chemical_compound_source synthetic
_chemical_formula_structural 'Mg Fe2 O4'
_chemical_formula_sum 'Fe2 Mg O4'
_chemical_name_mineral Magnesioferrite
_chemical_name_systematic 'Magnesium 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 8.36(1)
_cell_length_b 8.36(1)
_cell_length_c 8.36(1)
_cell_volume 584.3
_exptl_crystal_density_meas 4.5
_cod_original_sg_symbol_H-M 'F d -3 m S'
_cod_database_code 1011241
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 Fe3+ 8 a 0. 0. 0. 1. 0 d
Fe2 Fe3+ 16 d 0.625 0.625 0.625 0.5 0 d
Mg1 Mg2+ 16 d 0.625 0.625 0.625 0.5 0 d
O1 O2- 32 e 0.390(6) 0.390(6) 0.390(6) 1. 0 d
loop_
_atom_type_symbol
_atom_type_oxidation_number
Fe3+ 3.000
Mg2+ 2.000
O2- -2.000
|
1011242.cif | #------------------------------------------------------------------------------
#$Date: 2017-09-11 16:25:09 +0300 (Mon, 11 Sep 2017) $
#$Revision: 200452 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/01/12/1011242.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_1011242
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 synthetic
_chemical_formula_structural 'Ca5 (P O4)3 (O H)'
_chemical_formula_sum 'Ca5 H O13 P3'
_chemical_name_mineral Hydroxylapatite
_chemical_name_systematic 'Pentacalcium tris(phosphate) hydroxide'
_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 9.40(3)
_cell_length_b 9.40(3)
_cell_length_c 6.93(3)
_cell_volume 530.3
_exptl_crystal_density_meas 3.08
_cod_original_formula_sum 'H Ca5 O13 P3'
_cod_database_code 1011242
_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,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 0.333 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 0.063 1. 0 d
O4 O2- 2 a 0. 0. 0.25 1. 1 d
loop_
_atom_type_symbol
_atom_type_oxidation_number
Ca2+ 2.000
P5+ 5.000
O2- -2.000
|
1011243.cif | #------------------------------------------------------------------------------
#$Date: 2023-03-26 11:09:57 +0300 (Sun, 26 Mar 2023) $
#$Revision: 282068 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/01/12/1011243.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_1011243
loop_
_publ_author_name
'Natta, G'
'Baccaredda, M'
_publ_section_title 'Tetrossido di antimonio e antimoniati'
_journal_coden_ASTM ZEKGAX
_journal_name_full
;
Zeitschrift fuer Kristallographie, Kristallgeometrie, Kristallphysik,
Kristallchemie (-144,1977)
;
_journal_page_first 271
_journal_page_last 296
_journal_volume 85
_journal_year 1933
_chemical_compound_source synthetic
_chemical_formula_structural 'Pb2 Sb2 O7'
_chemical_formula_sum 'O7 Pb2 Sb2'
_chemical_name_mineral Bindheimite
_chemical_name_systematic 'Lead diantimonate'
_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 10.44
_cell_length_b 10.44
_cell_length_c 10.44
_cell_volume 1137.9
_database_code_amcsd 0010510
_exptl_crystal_density_diffrn 8.988
_cod_original_sg_symbol_H-M 'F d -3 m S'
_cod_database_code 1011243
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
Pb1 Pb2+ 16 d 0.625 0.625 0.625 1. 0 d
Sb1 Sb5+ 16 c 0.125 0.125 0.125 1. 0 d
O1 O2- 48 f 0.23 0. 0. 1. 0 d
O2 O2- 8 a 0. 0. 0. 1. 0 d
loop_
_atom_type_symbol
_atom_type_oxidation_number
Pb2+ 2.000
Sb5+ 5.000
O2- -2.000
loop_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 AMCSD 0010510
|
1011244.cif | #------------------------------------------------------------------------------
#$Date: 2015-01-27 21:58:39 +0200 (Tue, 27 Jan 2015) $
#$Revision: 130149 $
#$URL: svn://www.crystallography.net/cod/cif/1/01/12/1011244.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_1011244
loop_
_publ_author_name
'Machatschki, F'
_publ_section_title 'Kristallstruktur von Hauyn und Nosean'
_journal_coden_ASTM ZMGPAS
_journal_name_full
;
Zentralblatt fuer Mineralogie und Geologie, A
;
_journal_page_first 136
_journal_page_last 144
_journal_volume 1934
_journal_year 1934
_chemical_compound_source
;
from Niedermendig, Laacher See, Eifel, Germany
;
_chemical_formula_structural 'Na6 Ca2 Al6 Si6 O24 (S O4)2'
_chemical_formula_sum 'Al6 Ca2 Na6 O32 S2 Si6'
_chemical_name_mineral Hauyne
_chemical_name_systematic
;
Hexasodium dicalcium hexaaluminium hexasilicate disulfate *
;
_space_group_IT_number 218
_symmetry_cell_setting cubic
_symmetry_Int_Tables_number 218
_symmetry_space_group_name_Hall 'P -4n 2 3'
_symmetry_space_group_name_H-M 'P -4 3 n'
_cell_angle_alpha 90
_cell_angle_beta 90
_cell_angle_gamma 90
_cell_formula_units_Z 1
_cell_length_a 9.1
_cell_length_b 9.1
_cell_length_c 9.1
_cell_volume 753.6
_exptl_crystal_density_meas 2.4
_cod_database_code 1011244
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
y,z,x
z,x,y
-x,y,-z
-y,z,-x
-z,x,-y
x,-y,-z
y,-z,-x
z,-x,-y
-x,-y,z
-y,-z,x
-z,-x,y
1/2+x,1/2+z,1/2+y
1/2+y,1/2+x,1/2+z
1/2+z,1/2+y,1/2+x
1/2-x,1/2-z,1/2+y
1/2-y,1/2-x,1/2+z
1/2-z,1/2-y,1/2+x
1/2+x,1/2-z,1/2-y
1/2+y,1/2-x,1/2-z
1/2+z,1/2-y,1/2-x
1/2-x,1/2+z,1/2-y
1/2-y,1/2+x,1/2-z
1/2-z,1/2+y,1/2-x
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_symmetry_multiplicity
_atom_site_Wyckoff_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
_atom_site_attached_hydrogens
_atom_site_calc_flag
Na1 Na1+ 8 e 0.222(3) 0.222(3) 0.222(3) 0.75 0 d
Ca1 Ca2+ 8 e 0.222(3) 0.222(3) 0.222(3) 0.25 0 d
Al1 Al3+ 6 c 0.5 0. 0.25 1. 0 d
Si1 Si4+ 6 d 0. 0.5 0.25 1. 0 d
S1 S6+ 2 a 0. 0. 0. 1. 0 d
O1 O2- 8 e 0.900(3) 0.900(3) 0.900(3) 1. 0 d
O2 O2- 24 i 0.136(6) 0.475(6) 0.147(6) 1. 0 d
loop_
_atom_type_symbol
_atom_type_oxidation_number
Na1+ 1.000
Ca2+ 2.000
Al3+ 3.000
Si4+ 4.000
S6+ 6.000
O2- -2.000
|
1011245.cif | #------------------------------------------------------------------------------
#$Date: 2016-02-18 17:37:37 +0200 (Thu, 18 Feb 2016) $
#$Revision: 176729 $
#$URL: svn://www.crystallography.net/cod/cif/1/01/12/1011245.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_1011245
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_formula_structural 'Mg Fe2 O4'
_chemical_formula_sum 'Fe2 Mg O4'
_chemical_name_mineral Magnesioferrite
_chemical_name_systematic 'Magnesium 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 8.360(5)
_cell_length_b 8.360(5)
_cell_length_c 8.360(5)
_cell_volume 584.3
_exptl_crystal_density_meas 4.44
_cod_original_sg_symbol_H-M 'F d -3 m S'
_cod_database_code 1011245
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
Mg1 Mg2+ 8 a 0. 0. 0. 1. 0 d
Fe1 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
Mg2+ 2.000
Fe3+ 3.000
O2- -2.000
|
1011246.cif | #------------------------------------------------------------------------------
#$Date: 2016-02-14 16:26:36 +0200 (Sun, 14 Feb 2016) $
#$Revision: 176435 $
#$URL: svn://www.crystallography.net/cod/cif/1/01/12/1011246.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_1011246
loop_
_publ_author_name
'Mehmel, M'
_publ_section_title
;
Ueber die Struktur von Halloysit und Metahalloysit.
;
_journal_coden_ASTM ZEKGAX
_journal_name_full
;
Zeitschrift fuer Kristallographie, Kristallgeometrie, Kristallphysik,
Kristallchemie (-144,1977)
;
_journal_page_first 35
_journal_page_last 43
_journal_volume 90
_journal_year 1935
_chemical_compound_source
;
from Toller Graben, Elbingerode, Harz, Germany
;
_chemical_formula_structural '(O H)8 Al2 Si2 O3'
_chemical_formula_sum 'Al2 H8 O11 Si2'
_chemical_name_mineral Halloysite
_chemical_name_systematic 'Aluminium silicate hydroxide *'
_space_group_IT_number 8
_symmetry_cell_setting monoclinic
_symmetry_Int_Tables_number 8
_symmetry_space_group_name_Hall 'C -2y'
_symmetry_space_group_name_H-M 'C 1 m 1'
_cell_angle_alpha 90
_cell_angle_beta 100
_cell_angle_gamma 90
_cell_formula_units_Z 2
_cell_length_a 5.2
_cell_length_b 8.92
_cell_length_c 10.25
_cell_volume 468.2
_exptl_crystal_density_meas 2.14
_cod_original_formula_sum 'H8 Al2 O11 Si2'
_cod_database_code 1011246
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
x,-y,z
1/2+x,1/2+y,z
1/2+x,1/2-y,z
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_symmetry_multiplicity
_atom_site_Wyckoff_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
_atom_site_attached_hydrogens
_atom_site_calc_flag
Al1 Al3+ 4 b 0.25 0.167 0. 1. 0 d
Si1 Si4+ 4 b 0.008 0.167 -0.444 1. 0 d
O1 O2- 4 b -0.046 -0.167 0.118 1. 1 d
O2 O2- 2 a -0.046 0. 0.118 1. 1 d
O3 O2- 4 b -0.046 0.333 0.397 1. 1 d
O4 O2- 4 b -0.046 -0.167 -0.118 1. 1 d
O5 O2- 2 a -0.046 0. -0.118 1. 1 d
O6 O2- 2 a 0.283 0. -0.375 1. 0 d
O7 O2- 4 b 0.033 0.25 -0.375 1. 0 d
loop_
_atom_type_symbol
_atom_type_oxidation_number
Al3+ 3.000
Si4+ 4.000
O2- -2.000
H1+ 1.000
|
1011247.cif | #------------------------------------------------------------------------------
#$Date: 2016-02-14 16:26:36 +0200 (Sun, 14 Feb 2016) $
#$Revision: 176435 $
#$URL: svn://www.crystallography.net/cod/cif/1/01/12/1011247.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_1011247
loop_
_publ_author_name
'Mehmel, M'
_publ_section_title
;
Ueber die Struktur von Halloysit und Metahalloysit.
;
_journal_coden_ASTM ZEKGAX
_journal_name_full
;
Zeitschrift fuer Kristallographie, Kristallgeometrie, Kristallphysik,
Kristallchemie (-144,1977)
;
_journal_page_first 35
_journal_page_last 43
_journal_volume 90
_journal_year 1935
_chemical_compound_source 'by heating halloysite to 378 K'
_chemical_formula_structural '(O H)4 Si2 Al2 O5'
_chemical_formula_sum 'Al2 H4 O9 Si2'
_chemical_name_mineral Metahalloysite
_chemical_name_systematic 'Aluminium silicate hydroxide *'
_space_group_IT_number 8
_symmetry_cell_setting monoclinic
_symmetry_Int_Tables_number 8
_symmetry_space_group_name_Hall 'C -2y'
_symmetry_space_group_name_H-M 'C 1 m 1'
_cell_angle_alpha 90
_cell_angle_beta 100
_cell_angle_gamma 90
_cell_formula_units_Z 2
_cell_length_a 5.15
_cell_length_b 8.9
_cell_length_c 7.57
_cell_volume 341.7
_exptl_crystal_thermal_history 'heating halloysite to 378 K'
_cod_original_formula_sum 'H4 Al2 O9 Si2'
_cod_database_code 1011247
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
x,-y,z
1/2+x,1/2+y,z
1/2+x,1/2-y,z
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_symmetry_multiplicity
_atom_site_Wyckoff_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
_atom_site_attached_hydrogens
_atom_site_calc_flag
Al1 Al3+ 4 b 0.25 0.167 0. 1. 0 d
Si1 Si4+ 4 b 0.008 0.167 0.433 1. 0 d
O1 O2- 2 a -0.046 0. 0.159 1. 1 d
O2 O2- 4 b -0.046 -0.167 -0.159 1. 1 d
O3 O2- 2 a -0.046 0. -0.159 1. 1 d
O4 O2- 2 a 0.283 0. -0.458 1. 0 d
O5 O2- 4 b 0.033 0.25 -0.458 1. 0 d
O6 O2- 4 b -0.046 -0.167 0.159 1. 0 d
loop_
_atom_type_symbol
_atom_type_oxidation_number
Al3+ 3.000
Si4+ 4.000
O2- -2.000
H1+ 1.000
|
1011248.cif | #------------------------------------------------------------------------------
#$Date: 2023-03-26 11:09:57 +0300 (Sun, 26 Mar 2023) $
#$Revision: 282068 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/01/12/1011248.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_1011248
loop_
_publ_author_name
'Pauling, L'
'Neumann, E W'
_publ_section_title
;
The Crystal Structure of Binnite, (Cu, Fe)12 As4 S13 and the Chemical
Composition and Structure of Minerals of the Tetrahedrite Group.
;
_journal_coden_ASTM ZEKGAX
_journal_name_full
;
Zeitschrift fuer Kristallographie, Kristallgeometrie, Kristallphysik,
Kristallchemie (-144,1977)
;
_journal_page_first 54
_journal_page_last 62
_journal_volume 88
_journal_year 1934
_chemical_compound_source 'from Binnenthal, Wallis, Switzerland'
_chemical_formula_analytical 'Cu10 Fe2 As4 S13'
_chemical_formula_structural 'Cu12 As4 S13'
_chemical_formula_sum 'As4 Cu12 S13'
_chemical_name_mineral Tennantite
_chemical_name_systematic 'Copper arsenic sulfur (12/4/13)'
_space_group_IT_number 217
_symmetry_cell_setting cubic
_symmetry_Int_Tables_number 217
_symmetry_space_group_name_Hall 'I -4 2 3'
_symmetry_space_group_name_H-M 'I -4 3 m'
_cell_angle_alpha 90
_cell_angle_beta 90
_cell_angle_gamma 90
_cell_formula_units_Z 2
_cell_length_a 10.19(2)
_cell_length_b 10.19(2)
_cell_length_c 10.19(2)
_cell_volume 1058.1
_database_code_amcsd 0010519
_exptl_crystal_density_diffrn 4.643
_cod_database_code 1011248
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
1/2+x,1/2+y,1/2+z
1/2+y,1/2+z,1/2+x
1/2+z,1/2+x,1/2+y
1/2+x,1/2+z,1/2+y
1/2+y,1/2+x,1/2+z
1/2+z,1/2+y,1/2+x
1/2+x,1/2-y,1/2-z
1/2+y,1/2-z,1/2-x
1/2+z,1/2-x,1/2-y
1/2+x,1/2-z,1/2-y
1/2+y,1/2-x,1/2-z
1/2+z,1/2-y,1/2-x
1/2-x,1/2+y,1/2-z
1/2-y,1/2+z,1/2-x
1/2-z,1/2+x,1/2-y
1/2-x,1/2+z,1/2-y
1/2-y,1/2+x,1/2-z
1/2-z,1/2+y,1/2-x
1/2-x,1/2-y,1/2+z
1/2-y,1/2-z,1/2+x
1/2-z,1/2-x,1/2+y
1/2-x,1/2-z,1/2+y
1/2-y,1/2-x,1/2+z
1/2-z,1/2-y,1/2+x
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_symmetry_multiplicity
_atom_site_Wyckoff_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
_atom_site_attached_hydrogens
_atom_site_calc_flag
As1 As3+ 8 c 0.255(5) 0.255(5) 0.255(5) 1. 0 d
Cu1 Cu1+ 12 d 0.25 0.5 0. 1. 0 d
Cu2 Cu1+ 12 e 0.225(5) 0. 0. 1. 0 d
S1 S2- 24 g 0.122(5) 0.122(5) 0.363(5) 1. 0 d
S2 S2- 2 a 0. 0. 0. 1. 0 d
loop_
_atom_type_symbol
_atom_type_oxidation_number
As3+ 3.000
Cu1+ 1.167
S2- -2.000
loop_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 AMCSD 0010519
|
1011249.cif | #------------------------------------------------------------------------------
#$Date: 2016-02-14 16:26:36 +0200 (Sun, 14 Feb 2016) $
#$Revision: 176435 $
#$URL: svn://www.crystallography.net/cod/cif/1/01/12/1011249.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_1011249
loop_
_publ_author_name
'Andress, K R'
'Gundermann, J'
_publ_section_title
;
Die Struktur von Magnesiumchlorid- und Magnesiumbromidhexahydrat.
;
_journal_coden_ASTM ZEKGAX
_journal_name_full
;
Zeitschrift fuer Kristallographie, Kristallgeometrie, Kristallphysik,
Kristallchemie (-144,1977)
;
_journal_page_first 345
_journal_page_last 369
_journal_volume 87
_journal_year 1934
_chemical_formula_structural 'Mg Cl2 (H2 O)6'
_chemical_formula_sum 'Cl2 H12 Mg O6'
_chemical_name_mineral Bischofite
_chemical_name_systematic 'Magnesium chloride hexahydrate'
_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 94.00(33)
_cell_angle_gamma 90
_cell_formula_units_Z 2
_cell_length_a 9.90(3)
_cell_length_b 7.15(3)
_cell_length_c 6.10(3)
_cell_volume 430.7
_exptl_crystal_density_meas 1.56
_cod_original_formula_sum 'H12 Cl2 Mg O6'
_cod_database_code 1011249
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
x,-y,z
-x,-y,-z
-x,y,-z
1/2+x,1/2+y,z
1/2+x,1/2-y,z
1/2-x,1/2-y,-z
1/2-x,1/2+y,-z
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_symmetry_multiplicity
_atom_site_Wyckoff_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
_atom_site_attached_hydrogens
_atom_site_calc_flag
Mg1 Mg2+ 2 a 0. 0. 0. 1. 0 d
Cl1 Cl1- 4 i 0.318(2) 0. 0.615(3) 1. 0 d
O1 O2- 4 i 0.200(5) 0. 0.110(3) 1. 2 d
O2 O2- 8 j 0.960(3) 0.200(5) 0.225(3) 1. 2 d
loop_
_atom_type_symbol
_atom_type_oxidation_number
Mg2+ 2.000
Cl1- -1.000
O2- -2.000
H1+ 1.000
|
1011250.cif | #------------------------------------------------------------------------------
#$Date: 2016-02-18 17:37:37 +0200 (Thu, 18 Feb 2016) $
#$Revision: 176729 $
#$URL: svn://www.crystallography.net/cod/cif/1/01/12/1011250.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_1011250
loop_
_publ_author_name
'Westgren, A'
_publ_section_title 'Die Kristallstruktur von Ni3 S2'
_journal_coden_ASTM ZAACAB
_journal_name_full
;
Zeitschrift fuer Anorganische und Allgemeine Chemie
;
_journal_page_first 82
_journal_page_last 84
_journal_paper_doi 10.1002/zaac.19382390109
_journal_volume 239
_journal_year 1938
_chemical_formula_structural 'Ni3 S2'
_chemical_formula_sum 'Ni3 S2'
_chemical_name_mineral Heazlewoodite
_chemical_name_systematic 'Trinickel disulfide *'
_space_group_IT_number 155
_symmetry_cell_setting trigonal
_symmetry_space_group_name_Hall 'P 3* 2'
_symmetry_space_group_name_H-M 'R 3 2 :R'
_cell_angle_alpha 90.3
_cell_angle_beta 90.3
_cell_angle_gamma 90.3
_cell_formula_units_Z 1
_cell_length_a 4.049
_cell_length_b 4.049
_cell_length_c 4.049
_cell_volume 66.4
_exptl_crystal_density_meas 5.85
_cod_original_sg_symbol_H-M 'R 3 2 R'
_cod_database_code 1011250
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 Ni1+ 3 e 0.5 0.25 -0.25 1. 0 d
S1 S2- 2 c 0.25 0.25 0.25 1. 0 d
loop_
_atom_type_symbol
_atom_type_oxidation_number
Ni1+ 1.333
S2- -2.000
|
1011251.cif | #------------------------------------------------------------------------------
#$Date: 2015-01-27 21:58:39 +0200 (Tue, 27 Jan 2015) $
#$Revision: 130149 $
#$URL: svn://www.crystallography.net/cod/cif/1/01/12/1011251.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_1011251
loop_
_publ_author_name
'Mueller, W J'
'Loeffler, G'
_publ_section_title
;
Zur Kenntnis der Faerbung von gefaelltem Cadmiumsulfid
;
_journal_coden_ASTM ANCEAD
_journal_name_full 'Angewandte Chemie (German Edition)'
_journal_page_first 538
_journal_page_last 539
_journal_volume 46
_journal_year 1933
_chemical_formula_structural 'Cd S'
_chemical_formula_sum 'Cd S'
_chemical_name_mineral Hawleyite
_chemical_name_systematic 'Cadmium sulfide'
_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 5.81
_cell_length_b 5.81
_cell_length_c 5.81
_cell_volume 196.1
_cod_database_code 1011251
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
y,z,x
z,x,y
x,z,y
y,x,z
z,y,x
x,-y,-z
y,-z,-x
z,-x,-y
x,-z,-y
y,-x,-z
z,-y,-x
-x,y,-z
-y,z,-x
-z,x,-y
-x,z,-y
-y,x,-z
-z,y,-x
-x,-y,z
-y,-z,x
-z,-x,y
-x,-z,y
-y,-x,z
-z,-y,x
x,1/2+y,1/2+z
1/2+x,y,1/2+z
1/2+x,1/2+y,z
y,1/2+z,1/2+x
1/2+y,z,1/2+x
1/2+y,1/2+z,x
z,1/2+x,1/2+y
1/2+z,x,1/2+y
1/2+z,1/2+x,y
x,1/2+z,1/2+y
1/2+x,z,1/2+y
1/2+x,1/2+z,y
y,1/2+x,1/2+z
1/2+y,x,1/2+z
1/2+y,1/2+x,z
z,1/2+y,1/2+x
1/2+z,y,1/2+x
1/2+z,1/2+y,x
x,1/2-y,1/2-z
1/2+x,-y,1/2-z
1/2+x,1/2-y,-z
y,1/2-z,1/2-x
1/2+y,-z,1/2-x
1/2+y,1/2-z,-x
z,1/2-x,1/2-y
1/2+z,-x,1/2-y
1/2+z,1/2-x,-y
x,1/2-z,1/2-y
1/2+x,-z,1/2-y
1/2+x,1/2-z,-y
y,1/2-x,1/2-z
1/2+y,-x,1/2-z
1/2+y,1/2-x,-z
z,1/2-y,1/2-x
1/2+z,-y,1/2-x
1/2+z,1/2-y,-x
-x,1/2+y,1/2-z
1/2-x,y,1/2-z
1/2-x,1/2+y,-z
-y,1/2+z,1/2-x
1/2-y,z,1/2-x
1/2-y,1/2+z,-x
-z,1/2+x,1/2-y
1/2-z,x,1/2-y
1/2-z,1/2+x,-y
-x,1/2+z,1/2-y
1/2-x,z,1/2-y
1/2-x,1/2+z,-y
-y,1/2+x,1/2-z
1/2-y,x,1/2-z
1/2-y,1/2+x,-z
-z,1/2+y,1/2-x
1/2-z,y,1/2-x
1/2-z,1/2+y,-x
-x,1/2-y,1/2+z
1/2-x,-y,1/2+z
1/2-x,1/2-y,z
-y,1/2-z,1/2+x
1/2-y,-z,1/2+x
1/2-y,1/2-z,x
-z,1/2-x,1/2+y
1/2-z,-x,1/2+y
1/2-z,1/2-x,y
-x,1/2-z,1/2+y
1/2-x,-z,1/2+y
1/2-x,1/2-z,y
-y,1/2-x,1/2+z
1/2-y,-x,1/2+z
1/2-y,1/2-x,z
-z,1/2-y,1/2+x
1/2-z,-y,1/2+x
1/2-z,1/2-y,x
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_symmetry_multiplicity
_atom_site_Wyckoff_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
_atom_site_attached_hydrogens
_atom_site_calc_flag
Cd1 Cd2+ 4 a 0. 0. 0. 1. 0 d
S1 S2- 4 c 0.25 0.25 0.25 1. 0 d
loop_
_atom_type_symbol
_atom_type_oxidation_number
Cd2+ 2.000
S2- -2.000
|
1011252.cif | #------------------------------------------------------------------------------
#$Date: 2015-01-27 21:58:39 +0200 (Tue, 27 Jan 2015) $
#$Revision: 130149 $
#$URL: svn://www.crystallography.net/cod/cif/1/01/12/1011252.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_1011252
loop_
_publ_author_name
'Warren, B E'
'Trautz, O R'
_publ_section_title 'The Structure of Hardystonite Ca2 Zn Si2 O7'
_journal_coden_ASTM ZEKGAX
_journal_name_full
;
Zeitschrift fuer Kristallographie, Kristallgeometrie, Kristallphysik,
Kristallchemie (-144,1977)
;
_journal_page_first 525
_journal_page_last 528
_journal_volume 75
_journal_year 1930
_chemical_compound_source 'from Franklin, New Jersey'
_chemical_formula_structural 'Ca2 Zn Si2 O7'
_chemical_formula_sum 'Ca2 O7 Si2 Zn'
_chemical_name_mineral Hardystonite
_chemical_name_systematic 'Calcium zinc silicate *'
_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 7.846
_cell_length_b 7.846
_cell_length_c 5.
_cell_volume 307.8
_cod_database_code 1011252
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 0.33 0.17 -0.49 1. 0 d
Si1 Si4+ 4 e 0.14 0.36 -0.05 1. 0 d
Zn1 Zn2+ 2 a 0. 0. 0. 1. 0 d
O1 O2- 2 c 0.5 0. 0.19 1. 0 d
O2 O2- 4 e 0.14 0.36 0.26 1. 0 d
O3 O2- 8 f 0.08 0.18 -0.19 1. 0 d
loop_
_atom_type_symbol
_atom_type_oxidation_number
Ca2+ 2.000
Si4+ 4.000
Zn2+ 2.000
O2- -2.000
|
1011253.cif | #------------------------------------------------------------------------------
#$Date: 2015-01-27 21:58:39 +0200 (Tue, 27 Jan 2015) $
#$Revision: 130149 $
#$URL: svn://www.crystallography.net/cod/cif/1/01/12/1011253.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_1011253
loop_
_publ_author_name
'Hofmann, W'
_publ_section_title
;
Ergebnisse der Strukturbestimmung komplexer Sulfide. I: SnS und PbSnS2
;
_journal_coden_ASTM ZEKGAX
_journal_name_full
;
Zeitschrift fuer Kristallographie, Kristallgeometrie, Kristallphysik,
Kristallchemie (-144,1977)
;
_journal_page_first 161
_journal_page_last 173
_journal_volume 92
_journal_year 1935
_chemical_compound_source 'synthetic, precipitated from solution'
_chemical_formula_structural 'Sn S'
_chemical_formula_sum 'S Sn'
_chemical_name_mineral Herzenbergite
_chemical_name_systematic 'Tin sulfide'
_space_group_IT_number 62
_symmetry_cell_setting orthorhombic
_symmetry_Int_Tables_number 62
_symmetry_space_group_name_Hall '-P 2n 2a'
_symmetry_space_group_name_H-M 'P m c n'
_cell_angle_alpha 90
_cell_angle_beta 90
_cell_angle_gamma 90
_cell_formula_units_Z 4
_cell_length_a 3.98(2)
_cell_length_b 4.33(2)
_cell_length_c 11.18(2)
_cell_volume 192.7
_cod_database_code 1011253
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
1/2-x,1/2-y,1/2+z
1/2+x,-y,-z
-x,1/2+y,1/2-z
-x,-y,-z
1/2+x,1/2+y,1/2-z
1/2-x,y,z
x,1/2-y,1/2+z
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_symmetry_multiplicity
_atom_site_Wyckoff_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
_atom_site_attached_hydrogens
_atom_site_calc_flag
Sn1 Sn2+ 4 c 0.25 0.115 0.118 1. 0 d
S1 S2- 4 c 0.75 0.522 0.15 1. 0 d
loop_
_atom_type_symbol
_atom_type_oxidation_number
Sn2+ 2.000
S2- -2.000
|
1011254.cif | #------------------------------------------------------------------------------
#$Date: 2016-02-14 16:26:36 +0200 (Sun, 14 Feb 2016) $
#$Revision: 176435 $
#$URL: svn://www.crystallography.net/cod/cif/1/01/12/1011254.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_1011254
loop_
_publ_author_name
'Pauling, L'
_publ_section_title
;
The crystal structure of zunyite, Al13 Si5 O20 ((O H), F)18 Cl
;
_journal_coden_ASTM ZEKGAX
_journal_name_full
;
Zeitschrift fuer Kristallographie, Kristallgeometrie, Kristallphysik,
Kristallchemie (-144,1977)
;
_journal_page_first 442
_journal_page_last 452
_journal_volume 84
_journal_year 1933
_chemical_compound_source 'from Zuni mine, San Juan Co., Colorado'
_chemical_formula_structural 'Al13 Si5 O20 (O H)9 F9 Cl'
_chemical_formula_sum 'Al13 Cl F9 H9 O29 Si5'
_chemical_name_mineral Zunyite
_chemical_name_systematic
;
Aluminium silicate hydroxide fluoride 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 13.820(5)
_cell_length_b 13.820(5)
_cell_length_c 13.820(5)
_cell_volume 2639.5
_exptl_crystal_density_meas 2.88
_cod_original_formula_sum 'H9 Al13 Cl F9 O29 Si5'
_cod_database_code 1011254
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
Cl1 Cl1- 4 b 0.5 0.5 0.5 1. 0 d
Si1 Si4+ 4 c 0.25 0.25 0.25 1. 0 d
Si2 Si4+ 16 e 0.117 0.117 0.117 1. 0 d
Al1 Al3+ 4 d 0.75 0.75 0.75 1. 0 d
Al2 Al3+ 48 h 0.089 0.089 -0.228 1. 0 d
O1 O2- 16 e -0.177 -0.177 -0.177 1. 0 d
O2 O2- 16 e 0.184 0.184 0.184 1. 0 d
O3 O2- 24 f 0.273 0. 0. 0.5 0 d
O4 O2- 48 h 0.181 0.181 0.545 0.5 0 d
O5 O2- 48 h 0.139 0.139 0.006 1. 0 d
F1 F1- 24 f 0.273 0. 0. 0.5 0 d
F2 F1- 48 h 0.181 0.181 0.545 0.5 0 d
H1 H1+ 96 i -1. -1. -1. 0.375 0 dum
loop_
_atom_type_symbol
_atom_type_oxidation_number
Cl1- -1.000
Si4+ 4.000
Al3+ 3.000
O2- -2.000
F1- -1.000
H1+ 1.000
|
1011255.cif | #------------------------------------------------------------------------------
#$Date: 2016-02-14 16:26:36 +0200 (Sun, 14 Feb 2016) $
#$Revision: 176435 $
#$URL: svn://www.crystallography.net/cod/cif/1/01/12/1011255.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_1011255
loop_
_publ_author_name
'Taylor, W H'
'Meek, C A'
'Jackson, W W'
_publ_section_title 'The structures of fibrous zeolites'
_journal_coden_ASTM ZEKGAX
_journal_name_full
;
Zeitschrift fuer Kristallographie, Kristallgeometrie, Kristallphysik,
Kristallchemie (-144,1977)
;
_journal_page_first 373
_journal_page_last 398
_journal_volume 84
_journal_year 1933
_chemical_formula_structural 'Na2 Al2 Si3 O10 (H2 O)2'
_chemical_formula_sum 'Al2 H4 Na2 O12 Si3'
_chemical_name_mineral Natrolite
_chemical_name_systematic 'Sodium tecto-alumosilicate hydrate *'
_space_group_IT_number 43
_symmetry_cell_setting orthorhombic
_symmetry_Int_Tables_number 43
_symmetry_space_group_name_Hall 'F 2 -2d'
_symmetry_space_group_name_H-M 'F d d 2'
_cell_angle_alpha 90
_cell_angle_beta 90
_cell_angle_gamma 90
_cell_formula_units_Z 8
_cell_length_a 18.29999(10000)
_cell_length_b 18.59999(10000)
_cell_length_c 6.57(2)
_cell_volume 2236.3
_exptl_crystal_density_meas 2.24
_cod_original_formula_sum 'H4 Al2 Na2 O12 Si3'
_cod_database_code 1011255
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
-x,-y,z
1/4-x,1/4+y,1/4+z
1/4+x,1/4-y,1/4+z
x,1/2+y,1/2+z
1/2+x,y,1/2+z
1/2+x,1/2+y,z
-x,1/2-y,1/2+z
1/2-x,-y,1/2+z
1/2-x,1/2-y,z
1/4-x,3/4+y,3/4+z
3/4-x,1/4+y,3/4+z
3/4-x,3/4+y,1/4+z
1/4+x,3/4-y,3/4+z
3/4+x,1/4-y,3/4+z
3/4+x,3/4-y,1/4+z
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_symmetry_multiplicity
_atom_site_Wyckoff_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
_atom_site_attached_hydrogens
_atom_site_calc_flag
O1 O2- 16 b 0.069 0.181 0.125 1. 2 d
O2 O2- 16 b 0.069 0.181 0.625 1. 0 d
O3 O2- 16 b 0.014 0.067 0.875 1. 0 d
O4 O2- 16 b 0.183 0.236 0.375 1. 0 d
O5 O2- 16 b 0.097 0.042 0.5 1. 0 d
O6 O2- 16 b 0.208 0.153 0.75 1. 0 d
Si1 Si4+ 8 a 0. 0. 0. 1. 0 d
Si2 Si4+ 16 b 0.153 0.208 0.625 1. 0 d
Al1 Al3+ 16 b 0.036 0.089 0.625 1. 0 d
Na1 Na1+ 16 b 0.222 0.028 0.625 1. 0 d
loop_
_atom_type_symbol
_atom_type_oxidation_number
O2- -2.000
Si4+ 4.000
Al3+ 3.000
Na1+ 1.000
H1+ 1.000
|
1011256.cif | #------------------------------------------------------------------------------
#$Date: 2016-02-14 16:26:36 +0200 (Sun, 14 Feb 2016) $
#$Revision: 176435 $
#$URL: svn://www.crystallography.net/cod/cif/1/01/12/1011256.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_1011256
loop_
_publ_author_name
'Taylor, W H'
'Meek, C A'
'Jackson, W W'
_publ_section_title 'The structures of fibrous zeolites'
_journal_coden_ASTM ZEKGAX
_journal_name_full
;
Zeitschrift fuer Kristallographie, Kristallgeometrie, Kristallphysik,
Kristallchemie (-144,1977)
;
_journal_page_first 373
_journal_page_last 398
_journal_volume 84
_journal_year 1933
_chemical_compound_source
;
from Old Kilpatrick, Dumbartonshire, Scotland
;
_chemical_formula_structural 'Na Ca2 Al5 Si5 O20 (H2 O)6'
_chemical_formula_sum 'Al5 Ca2 H12 Na O26 Si5'
_chemical_name_mineral Thomsonite
_chemical_name_systematic
;
Sodium calcium tecto-alumosilicate hydrate *
;
_space_group_IT_number 62
_symmetry_cell_setting orthorhombic
_symmetry_Int_Tables_number 62
_symmetry_space_group_name_Hall '-P 2c 2ab'
_symmetry_space_group_name_H-M 'P b n m'
_cell_angle_alpha 90
_cell_angle_beta 90
_cell_angle_gamma 90
_cell_formula_units_Z 4
_cell_length_a 13.
_cell_length_b 13.
_cell_length_c 6.6
_cell_volume 1115.4
_exptl_crystal_density_meas 2.37
_cod_original_formula_sum 'H12 Al5 Ca2 Na O26 Si5'
_cod_database_code 1011256
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. 0.139 0. 1. 2 d
O2 O2- 4 c 0.393 0. 0.75 1. 2 d
O3 O2- 4 c 0.111 0. 0.75 1. 2 d
O4 O2- 8 d 0. 0.139 0.5 1. 0 d
O5 O2- 4 c 0.363 0. 0.25 1. 0 d
O6 O2- 4 c 0.167 0.194 0.75 1. 0 d
O7 O2- 8 d 0.181 0.119 0.375 1. 0 d
O8 O2- 8 d 0.306 0.139 0. 1. 0 d
O9 O2- 8 d 0.375 0.194 0.375 1. 0 d
Si1 Si4+ 8 d 0.25 0.25 0.875 1. 0 d
Al1 Al3+ 8 d 0.25 0.25 0.875 1. 0 d
Si2 Si4+ 8 d 0.125 0.194 0.5 1. 0 d
Al2 Al3+ 8 d 0.125 0.194 0.5 1. 0 d
Si3 Si4+ 4 c 0.306 0.125 0.25 1. 0 d
Al3 Al3+ 4 c 0.306 0.125 0.25 1. 0 d
Na1 Na1+ 4 c 0.069 0. 0.25 1. 0 d
Ca1 Ca2+ 4 c 0.069 0. 0.25 1. 0 d
Ca2 Ca2+ 4 b 0.5 0. 0.5 1. 0 d
H1 H1+ 8 d -1. -1. -1. 6. 0 dum
O10 O2- 8 d -1. -1. -1. 6. 0 dum
loop_
_atom_type_symbol
_atom_type_oxidation_number
O2- -2.000
Si4+ 4.000
Al3+ 3.000
Na1+ 1.000
Ca2+ 2.000
H1+ 1.000
|
1011257.cif | #------------------------------------------------------------------------------
#$Date: 2015-01-27 21:58:39 +0200 (Tue, 27 Jan 2015) $
#$Revision: 130149 $
#$URL: svn://www.crystallography.net/cod/cif/1/01/12/1011257.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_1011257
loop_
_publ_author_name
'Ito, T'
'West, J'
_publ_section_title
;
The Structure of Hemimorphite (H2 Zn2 Si O5)
;
_journal_coden_ASTM ZEKGAX
_journal_name_full
;
Zeitschrift fuer Kristallographie, Kristallgeometrie, Kristallphysik,
Kristallchemie (-144,1977)
;
_journal_page_first 1
_journal_page_last 8
_journal_volume 83
_journal_year 1932
_chemical_compound_source 'from Altenberg, Harz, Germany'
_chemical_formula_structural 'Zn4 (O H)2 (H2 O) (Si2 O7)'
_chemical_formula_sum 'H4 O10 Si2 Zn4'
_chemical_name_mineral Hemimorphite
_chemical_name_systematic 'Tetrazinc dihydroxide hydrate disilicate *'
_space_group_IT_number 44
_symmetry_cell_setting orthorhombic
_symmetry_Int_Tables_number 44
_symmetry_space_group_name_Hall 'I 2 -2'
_symmetry_space_group_name_H-M 'I m m 2'
_cell_angle_alpha 90
_cell_angle_beta 90
_cell_angle_gamma 90
_cell_formula_units_Z 2
_cell_length_a 8.38
_cell_length_b 10.7
_cell_length_c 5.11
_cell_volume 458.2
_exptl_crystal_density_meas 3.45
_cod_database_code 1011257
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
-x,-y,z
-x,y,z
x,-y,z
1/2+x,1/2+y,1/2+z
1/2-x,1/2-y,1/2+z
1/2-x,1/2+y,1/2+z
1/2+x,1/2-y,1/2+z
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_symmetry_multiplicity
_atom_site_Wyckoff_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
_atom_site_attached_hydrogens
_atom_site_calc_flag
Si1 Si4+ 4 d 0. 0.16 0. 1. 0 d
Zn1 Zn2+ 8 e 0.3 0.342 0.01 1. 0 d
O1 O2- 2 a 0. 0. 0. 1. 0 d
O2 O2- 8 e 0.161 0.187 0.85 1. 0 d
O3 O2- 4 d 0. 0.187 0.305 1. 0 d
O4 O2- 4 c 0.25 0.5 0.85 1. 1 d
O5 O2- 2 b 0. 0.5 0.35 1. 2 d
H1 H1+ 8 e -1. -1. -1. 1. 0 dum
loop_
_atom_type_symbol
_atom_type_oxidation_number
Si4+ 4.000
Zn2+ 2.000
O2- -2.000
H1+ 1.000
|
1011258.cif | #------------------------------------------------------------------------------
#$Date: 2017-10-13 02:32:00 +0300 (Fri, 13 Oct 2017) $
#$Revision: 201954 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/01/12/1011258.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_1011258
loop_
_publ_author_name
'Aminoff, G'
_publ_section_title
;
Ueber Lauephotogramme und Struktur von Zinkit.
;
_journal_coden_ASTM ZEKGAX
_journal_name_full
;
Zeitschrift fuer Kristallographie, Kristallgeometrie, Kristallphysik,
Kristallchemie (-144,1977)
;
_journal_page_first 495
_journal_page_last 505
_journal_volume 56
_journal_year 1921
_chemical_compound_source synthetic
_chemical_formula_structural 'Zn O'
_chemical_formula_sum 'O Zn'
_chemical_name_mineral Zincite
_chemical_name_systematic 'Zinc oxide'
_space_group_IT_number 186
_symmetry_cell_setting hexagonal
_symmetry_Int_Tables_number 186
_symmetry_space_group_name_Hall 'P 6c -2c'
_symmetry_space_group_name_H-M 'P 63 m c'
_cell_angle_alpha 90
_cell_angle_beta 90
_cell_angle_gamma 120
_cell_formula_units_Z 2
_cell_length_a 3.22
_cell_length_b 3.22
_cell_length_c 5.2
_cell_volume 46.7
_exptl_crystal_density_meas 5.7
_cod_database_code 1011258
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
Zn1 Zn2+ 2 b 0.3333 0.6667 0. 1. 0 d
O1 O2- 2 b 0.3333 0.6667 0.375 1. 0 d
loop_
_atom_type_symbol
_atom_type_oxidation_number
Zn2+ 2.000
O2- -2.000
loop_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 ChemSpider 2277402
|
1011259.cif | #------------------------------------------------------------------------------
#$Date: 2017-10-13 02:32:00 +0300 (Fri, 13 Oct 2017) $
#$Revision: 201954 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/01/12/1011259.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_1011259
loop_
_publ_author_name
'Weber, L'
_publ_section_title 'Die Struktur von Zn O.'
_journal_coden_ASTM ZEKGAX
_journal_name_full
;
Zeitschrift fuer Kristallographie, Kristallgeometrie, Kristallphysik,
Kristallchemie (-144,1977)
;
_journal_page_first 398
_journal_page_last 403
_journal_volume 58
_journal_year 1923
_chemical_compound_source synthetic
_chemical_formula_structural 'Zn O'
_chemical_formula_sum 'O Zn'
_chemical_name_mineral Zincite
_chemical_name_systematic 'Zinc oxide'
_space_group_IT_number 186
_symmetry_cell_setting hexagonal
_symmetry_Int_Tables_number 186
_symmetry_space_group_name_Hall 'P 6c -2c'
_symmetry_space_group_name_H-M 'P 63 m c'
_cell_angle_alpha 90
_cell_angle_beta 90
_cell_angle_gamma 120
_cell_formula_units_Z 2
_cell_length_a 3.351
_cell_length_b 3.351
_cell_length_c 5.226
_cell_volume 50.8
_exptl_crystal_density_meas 5.7
_cod_database_code 1011259
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
Zn1 Zn2+ 2 b 0.3333 0.6667 0. 1. 0 d
O1 O2- 2 b 0.3333 0.6667 0.375 1. 0 d
loop_
_atom_type_symbol
_atom_type_oxidation_number
Zn2+ 2.000
O2- -2.000
loop_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 ChemSpider 2277402
|
1011260.cif | #------------------------------------------------------------------------------
#$Date: 2017-09-01 20:47:55 +0300 (Fri, 01 Sep 2017) $
#$Revision: 200075 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/01/12/1011260.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_1011260
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_formula_structural 'Cd S'
_chemical_formula_sum 'Cd S'
_chemical_name_mineral Hawleyite
_chemical_name_systematic 'Cadmium sulfide - \b'
_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 5.82
_cell_length_b 5.82
_cell_length_c 5.82
_cell_volume 197.1
_cod_database_code 1011260
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
y,z,x
z,x,y
x,z,y
y,x,z
z,y,x
x,-y,-z
y,-z,-x
z,-x,-y
x,-z,-y
y,-x,-z
z,-y,-x
-x,y,-z
-y,z,-x
-z,x,-y
-x,z,-y
-y,x,-z
-z,y,-x
-x,-y,z
-y,-z,x
-z,-x,y
-x,-z,y
-y,-x,z
-z,-y,x
x,1/2+y,1/2+z
1/2+x,y,1/2+z
1/2+x,1/2+y,z
y,1/2+z,1/2+x
1/2+y,z,1/2+x
1/2+y,1/2+z,x
z,1/2+x,1/2+y
1/2+z,x,1/2+y
1/2+z,1/2+x,y
x,1/2+z,1/2+y
1/2+x,z,1/2+y
1/2+x,1/2+z,y
y,1/2+x,1/2+z
1/2+y,x,1/2+z
1/2+y,1/2+x,z
z,1/2+y,1/2+x
1/2+z,y,1/2+x
1/2+z,1/2+y,x
x,1/2-y,1/2-z
1/2+x,-y,1/2-z
1/2+x,1/2-y,-z
y,1/2-z,1/2-x
1/2+y,-z,1/2-x
1/2+y,1/2-z,-x
z,1/2-x,1/2-y
1/2+z,-x,1/2-y
1/2+z,1/2-x,-y
x,1/2-z,1/2-y
1/2+x,-z,1/2-y
1/2+x,1/2-z,-y
y,1/2-x,1/2-z
1/2+y,-x,1/2-z
1/2+y,1/2-x,-z
z,1/2-y,1/2-x
1/2+z,-y,1/2-x
1/2+z,1/2-y,-x
-x,1/2+y,1/2-z
1/2-x,y,1/2-z
1/2-x,1/2+y,-z
-y,1/2+z,1/2-x
1/2-y,z,1/2-x
1/2-y,1/2+z,-x
-z,1/2+x,1/2-y
1/2-z,x,1/2-y
1/2-z,1/2+x,-y
-x,1/2+z,1/2-y
1/2-x,z,1/2-y
1/2-x,1/2+z,-y
-y,1/2+x,1/2-z
1/2-y,x,1/2-z
1/2-y,1/2+x,-z
-z,1/2+y,1/2-x
1/2-z,y,1/2-x
1/2-z,1/2+y,-x
-x,1/2-y,1/2+z
1/2-x,-y,1/2+z
1/2-x,1/2-y,z
-y,1/2-z,1/2+x
1/2-y,-z,1/2+x
1/2-y,1/2-z,x
-z,1/2-x,1/2+y
1/2-z,-x,1/2+y
1/2-z,1/2-x,y
-x,1/2-z,1/2+y
1/2-x,-z,1/2+y
1/2-x,1/2-z,y
-y,1/2-x,1/2+z
1/2-y,-x,1/2+z
1/2-y,1/2-x,z
-z,1/2-y,1/2+x
1/2-z,-y,1/2+x
1/2-z,1/2-y,x
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_symmetry_multiplicity
_atom_site_Wyckoff_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
_atom_site_attached_hydrogens
_atom_site_calc_flag
Cd1 Cd2+ 4 a 0. 0. 0. 1. 0 d
S1 S2- 4 c 0.25 0.25 0.25 1. 0 d
loop_
_atom_type_symbol
_atom_type_oxidation_number
Cd2+ 2.000
S2- -2.000
|
1011261.cif | #------------------------------------------------------------------------------
#$Date: 2016-02-18 17:37:37 +0200 (Thu, 18 Feb 2016) $
#$Revision: 176729 $
#$URL: svn://www.crystallography.net/cod/cif/1/01/12/1011261.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_1011261
loop_
_publ_author_name
'Hassel, O'
_publ_section_title
;
Die Kristallstruktur einige Verbindungen von der Zusammensetzung M R
O4. I.Zirkon Zr Si O4.
;
_journal_coden_ASTM ZEKGAX
_journal_name_full
;
Zeitschrift fuer Kristallographie, Kristallgeometrie, Kristallphysik,
Kristallchemie (-144,1977)
;
_journal_page_first 247
_journal_page_last 254
_journal_volume 63
_journal_year 1926
_chemical_compound_source synthetic
_chemical_formula_structural 'Zr (Si O4)'
_chemical_formula_sum 'O4 Si Zr'
_chemical_name_mineral Zircon
_chemical_name_systematic 'Zirconium silicate'
_space_group_IT_number 141
_symmetry_cell_setting tetragonal
_symmetry_space_group_name_Hall 'I 4bw 2bw -1bw'
_symmetry_space_group_name_H-M 'I 41/a m d :1'
_cell_angle_alpha 90
_cell_angle_beta 90
_cell_angle_gamma 90
_cell_formula_units_Z 4
_cell_length_a 6.58
_cell_length_b 6.58
_cell_length_c 5.93
_cell_volume 256.7
_exptl_crystal_density_meas 4.7
_cod_original_sg_symbol_H-M 'I 41/a m d S'
_cod_database_code 1011261
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
-x,-y,z
x,1/2+y,1/4-z
-x,1/2-y,1/4-z
-x,y,z
x,-y,z
-x,1/2+y,1/4-z
x,1/2-y,1/4-z
y,x,-z
-y,-x,-z
y,1/2+x,1/4+z
-y,1/2-x,1/4+z
-y,x,-z
y,-x,-z
-y,1/2+x,1/4+z
y,1/2-x,1/4+z
1/2+x,1/2+y,1/2+z
1/2-x,1/2-y,1/2+z
1/2+x,y,3/4-z
1/2-x,-y,3/4-z
1/2-x,1/2+y,1/2+z
1/2+x,1/2-y,1/2+z
1/2-x,y,3/4-z
1/2+x,-y,3/4-z
1/2+y,1/2+x,1/2-z
1/2-y,1/2-x,1/2-z
1/2+y,x,3/4+z
1/2-y,-x,3/4+z
1/2-y,1/2+x,1/2-z
1/2+y,1/2-x,1/2-z
1/2-y,x,3/4+z
1/2+y,-x,3/4+z
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_symmetry_multiplicity
_atom_site_Wyckoff_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
_atom_site_attached_hydrogens
_atom_site_calc_flag
Zr1 Zr4+ 4 a 0. 0. 0. 1. 0 d
Si1 Si4+ 4 b 0. 0. 0.5 1. 0 d
O1 O2- 4 ? -1. -1. -1. 4. 0 dum
loop_
_atom_type_symbol
_atom_type_oxidation_number
Zr4+ 4.000
Si4+ 4.000
O2- -2.000
|
1011262.cif | #------------------------------------------------------------------------------
#$Date: 2016-02-18 17:37:37 +0200 (Thu, 18 Feb 2016) $
#$Revision: 176729 $
#$URL: svn://www.crystallography.net/cod/cif/1/01/12/1011262.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_1011262
loop_
_publ_author_name
'Aminoff, G'
_publ_section_title
;
Ueber die Kristallstruktur von Hausmannit (Mn Mn2 O4).
;
_journal_coden_ASTM ZEKGAX
_journal_name_full
;
Zeitschrift fuer Kristallographie, Kristallgeometrie, Kristallphysik,
Kristallchemie (-144,1977)
;
_journal_page_first 475
_journal_page_last 490
_journal_volume 64
_journal_year 1926
_chemical_compound_source 'from Langban, Sweden'
_chemical_formula_structural 'Mn3 O4'
_chemical_formula_sum 'Mn3 O4'
_chemical_name_mineral Hausmannite
_chemical_name_systematic 'Manganese dimanganese(III) oxide'
_space_group_IT_number 141
_symmetry_cell_setting tetragonal
_symmetry_space_group_name_Hall 'I 4bw 2bw -1bw'
_symmetry_space_group_name_H-M 'I 41/a m d :1'
_cell_angle_alpha 90
_cell_angle_beta 90
_cell_angle_gamma 90
_cell_formula_units_Z 4
_cell_length_a 5.762
_cell_length_b 5.762
_cell_length_c 9.439
_cell_volume 313.4
_exptl_crystal_density_meas 4.84
_cod_original_sg_symbol_H-M 'I 41/a m d S'
_cod_database_code 1011262
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
-x,-y,z
x,1/2+y,1/4-z
-x,1/2-y,1/4-z
-x,y,z
x,-y,z
-x,1/2+y,1/4-z
x,1/2-y,1/4-z
y,x,-z
-y,-x,-z
y,1/2+x,1/4+z
-y,1/2-x,1/4+z
-y,x,-z
y,-x,-z
-y,1/2+x,1/4+z
y,1/2-x,1/4+z
1/2+x,1/2+y,1/2+z
1/2-x,1/2-y,1/2+z
1/2+x,y,3/4-z
1/2-x,-y,3/4-z
1/2-x,1/2+y,1/2+z
1/2+x,1/2-y,1/2+z
1/2-x,y,3/4-z
1/2+x,-y,3/4-z
1/2+y,1/2+x,1/2-z
1/2-y,1/2-x,1/2-z
1/2+y,x,3/4+z
1/2-y,-x,3/4+z
1/2-y,1/2+x,1/2-z
1/2+y,1/2-x,1/2-z
1/2-y,x,3/4+z
1/2+y,-x,3/4+z
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_symmetry_multiplicity
_atom_site_Wyckoff_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
_atom_site_attached_hydrogens
_atom_site_calc_flag
Mn1 Mn2+ 4 a 0. 0. 0. 1. 0 d
Mn2 Mn3+ 8 d 0.5 0.25 0.125 1. 0 d
O1 O2- 16 h 0. 0.25 0.375 1. 0 d
loop_
_atom_type_symbol
_atom_type_oxidation_number
Mn2+ 2.000
Mn3+ 3.000
O2- -2.000
|
1011263.cif | #------------------------------------------------------------------------------
#$Date: 2016-02-18 17:37:37 +0200 (Thu, 18 Feb 2016) $
#$Revision: 176729 $
#$URL: svn://www.crystallography.net/cod/cif/1/01/12/1011263.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_1011263
loop_
_publ_author_name
'Wyckoff, W G'
'Hendricks, S B'
_publ_section_title
;
Die Kristallstruktur von Zirkon und die Kriterien fuer spezielle Lagen
in tetragonalen Raumgruppen.
;
_journal_coden_ASTM ZEKGAX
_journal_name_full
;
Zeitschrift fuer Kristallographie, Kristallgeometrie, Kristallphysik,
Kristallchemie (-144,1977)
;
_journal_page_first 73
_journal_page_last 102
_journal_volume 66
_journal_year 1927
_chemical_compound_source 'from Chantaboon, Siam'
_chemical_formula_structural 'Zr (Si O4)'
_chemical_formula_sum 'O4 Si Zr'
_chemical_name_mineral Zircon
_chemical_name_systematic 'Zirconium silicate'
_space_group_IT_number 141
_symmetry_cell_setting tetragonal
_symmetry_space_group_name_Hall 'I 4bw 2bw -1bw'
_symmetry_space_group_name_H-M 'I 41/a m d :1'
_cell_angle_alpha 90
_cell_angle_beta 90
_cell_angle_gamma 90
_cell_formula_units_Z 4
_cell_length_a 6.6
_cell_length_b 6.6
_cell_length_c 5.88
_cell_volume 256.1
_exptl_crystal_density_meas 4.71
_cod_original_sg_symbol_H-M 'I 41/a m d S'
_cod_database_code 1011263
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
-x,-y,z
x,1/2+y,1/4-z
-x,1/2-y,1/4-z
-x,y,z
x,-y,z
-x,1/2+y,1/4-z
x,1/2-y,1/4-z
y,x,-z
-y,-x,-z
y,1/2+x,1/4+z
-y,1/2-x,1/4+z
-y,x,-z
y,-x,-z
-y,1/2+x,1/4+z
y,1/2-x,1/4+z
1/2+x,1/2+y,1/2+z
1/2-x,1/2-y,1/2+z
1/2+x,y,3/4-z
1/2-x,-y,3/4-z
1/2-x,1/2+y,1/2+z
1/2+x,1/2-y,1/2+z
1/2-x,y,3/4-z
1/2+x,-y,3/4-z
1/2+y,1/2+x,1/2-z
1/2-y,1/2-x,1/2-z
1/2+y,x,3/4+z
1/2-y,-x,3/4+z
1/2-y,1/2+x,1/2-z
1/2+y,1/2-x,1/2-z
1/2-y,x,3/4+z
1/2+y,-x,3/4+z
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_symmetry_multiplicity
_atom_site_Wyckoff_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
_atom_site_attached_hydrogens
_atom_site_calc_flag
Zr1 Zr4+ 4 a 0. 0. 0. 1. 0 d
Si1 Si4+ 4 b 0. 0. 0.5 1. 0 d
O1 O2- 16 h 0. 0.2(1) 0.34(2) 1. 0 d
loop_
_atom_type_symbol
_atom_type_oxidation_number
Zr4+ 4.000
Si4+ 4.000
O2- -2.000
|
1011264.cif | #------------------------------------------------------------------------------
#$Date: 2015-01-27 21:58:39 +0200 (Tue, 27 Jan 2015) $
#$Revision: 130149 $
#$URL: svn://www.crystallography.net/cod/cif/1/01/12/1011264.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_1011264
loop_
_publ_author_name
'Zachariasen, W'
_publ_section_title
;
Ueber die Kristallstruktur von Bixbyit, sowie vom kuenstlichen Mn2 O3.
;
_journal_coden_ASTM ZEKGAX
_journal_name_full
;
Zeitschrift fuer Kristallographie, Kristallgeometrie, Kristallphysik,
Kristallchemie (-144,1977)
;
_journal_page_first 455
_journal_page_last 464
_journal_volume 67
_journal_year 1928
_chemical_compound_source 'from Simpson, Utah, USA'
_chemical_formula_structural 'Fe Mn O3'
_chemical_formula_sum 'Fe Mn O3'
_chemical_name_mineral 'Bixbyite C'
_chemical_name_systematic 'Iron manganese(IV) oxide'
_space_group_IT_number 199
_symmetry_cell_setting cubic
_symmetry_Int_Tables_number 199
_symmetry_space_group_name_Hall 'I 2b 2c 3'
_symmetry_space_group_name_H-M 'I 21 3'
_cell_angle_alpha 90
_cell_angle_beta 90
_cell_angle_gamma 90
_cell_formula_units_Z 16
_cell_length_a 9.35(2)
_cell_length_b 9.35(2)
_cell_length_c 9.35(2)
_cell_volume 817.4
_exptl_crystal_density_meas 4.95
_cod_database_code 1011264
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
y,z,x
z,x,y
1/2+x,1/2-y,-z
1/2+y,1/2-z,-x
1/2+z,1/2-x,-y
-x,1/2+y,1/2-z
-y,1/2+z,1/2-x
-z,1/2+x,1/2-y
1/2-x,-y,1/2+z
1/2-y,-z,1/2+x
1/2-z,-x,1/2+y
1/2+x,1/2+y,1/2+z
1/2+y,1/2+z,1/2+x
1/2+z,1/2+x,1/2+y
x,-y,1/2-z
y,-z,1/2-x
z,-x,1/2-y
1/2-x,y,-z
1/2-y,z,-x
1/2-z,x,-y
-x,1/2-y,z
-y,1/2-z,x
-z,1/2-x,y
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_symmetry_multiplicity
_atom_site_Wyckoff_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
_atom_site_attached_hydrogens
_atom_site_calc_flag
Fe1 Fe2+ 8 a 0.25 0.25 0.25 0.5 0 d
Fe2 Fe2+ 12 b 0.02 0. 0.25 0.5 0 d
Fe3 Fe2+ 12 b 0.54 0. 0.25 0.5 0 d
Mn1 Mn4+ 8 a 0.25 0.25 0.25 0.5 0 d
Mn2 Mn4+ 12 b 0.02 0. 0.25 0.5 0 d
Mn3 Mn4+ 12 b 0.54 0. 0.25 0.5 0 d
O1 O2- 24 c 0.125 0.135 0.395 1. 0 d
O2 O2- 24 c 0.1 0.358 0.373 1. 0 d
loop_
_atom_type_symbol
_atom_type_oxidation_number
Fe2+ 2.000
Mn4+ 4.000
O2- -2.000
|
1011265.cif | #------------------------------------------------------------------------------
#$Date: 2016-02-18 17:37:37 +0200 (Thu, 18 Feb 2016) $
#$Revision: 176729 $
#$URL: svn://www.crystallography.net/cod/cif/1/01/12/1011265.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_1011265
loop_
_publ_author_name
'Binks, W'
_publ_section_title 'The crystalline structure of zircon.'
_journal_coden_ASTM MIASA6
_journal_name_full
;
Mineralogical Magazine and Journal of the Mineralogical Society (1876-
1968)
;
_journal_page_first 176
_journal_page_last 187
_journal_paper_doi 10.1180/minmag.1926.021.115.06
_journal_volume 21
_journal_year 1926
_chemical_compound_source 'from Ural, USSR'
_chemical_formula_structural 'Zr (Si O4)'
_chemical_formula_sum 'O4 Si Zr'
_chemical_name_mineral Zircon
_chemical_name_systematic 'Zirconium silicate'
_space_group_IT_number 141
_symmetry_cell_setting tetragonal
_symmetry_space_group_name_Hall 'I 4bw 2bw -1bw'
_symmetry_space_group_name_H-M 'I 41/a m d :1'
_cell_angle_alpha 90
_cell_angle_beta 90
_cell_angle_gamma 90
_cell_formula_units_Z 4
_cell_length_a 6.58
_cell_length_b 6.58
_cell_length_c 5.93
_cell_volume 256.7
_exptl_crystal_density_meas 4.63
_cod_original_sg_symbol_H-M 'I 41/a m d S'
_cod_database_code 1011265
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
-x,-y,z
x,1/2+y,1/4-z
-x,1/2-y,1/4-z
-x,y,z
x,-y,z
-x,1/2+y,1/4-z
x,1/2-y,1/4-z
y,x,-z
-y,-x,-z
y,1/2+x,1/4+z
-y,1/2-x,1/4+z
-y,x,-z
y,-x,-z
-y,1/2+x,1/4+z
y,1/2-x,1/4+z
1/2+x,1/2+y,1/2+z
1/2-x,1/2-y,1/2+z
1/2+x,y,3/4-z
1/2-x,-y,3/4-z
1/2-x,1/2+y,1/2+z
1/2+x,1/2-y,1/2+z
1/2-x,y,3/4-z
1/2+x,-y,3/4-z
1/2+y,1/2+x,1/2-z
1/2-y,1/2-x,1/2-z
1/2+y,x,3/4+z
1/2-y,-x,3/4+z
1/2-y,1/2+x,1/2-z
1/2+y,1/2-x,1/2-z
1/2-y,x,3/4+z
1/2+y,-x,3/4+z
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_symmetry_multiplicity
_atom_site_Wyckoff_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
_atom_site_attached_hydrogens
_atom_site_calc_flag
Zr1 Zr4+ 4 a 0. 0. 0. 1. 0 d
Si1 Si4+ 4 b 0. 0. 0.5 1. 0 d
O1 O2- 16 h 0. 0.21 0.33 1. 0 d
loop_
_atom_type_symbol
_atom_type_oxidation_number
Zr4+ 4.000
Si4+ 4.000
O2- -2.000
|
1011266.cif | #------------------------------------------------------------------------------
#$Date: 2015-01-27 21:58:39 +0200 (Tue, 27 Jan 2015) $
#$Revision: 130149 $
#$URL: svn://www.crystallography.net/cod/cif/1/01/12/1011266.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_1011266
loop_
_publ_author_name
'Pauling, L'
'Shappell, M D'
_publ_section_title
;
The Crystal Structure of Bixbyite and the C-Modification of the
Sesquioxides
;
_journal_coden_ASTM ZEKGAX
_journal_name_full
;
Zeitschrift fuer Kristallographie, Kristallgeometrie, Kristallphysik,
Kristallchemie (-144,1977)
;
_journal_page_first 128
_journal_page_last 142
_journal_volume 75
_journal_year 1930
_chemical_compound_source 'from Simpson, Utah'
_chemical_formula_structural 'Fe Mn O3'
_chemical_formula_sum 'Fe Mn O3'
_chemical_name_mineral Bixbyite
_chemical_name_systematic 'Iron manganese(IV) oxide'
_space_group_IT_number 206
_symmetry_cell_setting cubic
_symmetry_Int_Tables_number 206
_symmetry_space_group_name_Hall '-I 2b 2c 3'
_symmetry_space_group_name_H-M 'I a -3'
_cell_angle_alpha 90
_cell_angle_beta 90
_cell_angle_gamma 90
_cell_formula_units_Z 16
_cell_length_a 9.365(20)
_cell_length_b 9.365(20)
_cell_length_c 9.365(20)
_cell_volume 821.3
_cod_database_code 1011266
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
x,-y,1/2-z
1/2-x,y,-z
-x,1/2-y,z
y,z,x
-y,1/2-z,x
y,-z,1/2-x
1/2-y,z,-x
z,x,y
1/2-z,x,-y
-z,1/2-x,y
z,-x,1/2-y
-x,-y,-z
-x,y,1/2+z
1/2+x,-y,z
x,1/2+y,-z
-y,-z,-x
y,1/2+z,-x
-y,z,1/2+x
1/2+y,-z,x
-z,-x,-y
1/2+z,-x,y
z,1/2+x,-y
-z,x,1/2+y
1/2+x,1/2+y,1/2+z
1/2+x,1/2-y,-z
-x,1/2+y,1/2-z
1/2-x,-y,1/2+z
1/2+y,1/2+z,1/2+x
1/2-y,-z,1/2+x
1/2+y,1/2-z,-x
-y,1/2+z,1/2-x
1/2+z,1/2+x,1/2+y
-z,1/2+x,1/2-y
1/2-z,-x,1/2+y
1/2+z,1/2-x,-y
1/2-x,1/2-y,1/2-z
1/2-x,1/2+y,z
x,1/2-y,1/2+z
1/2+x,y,1/2-z
1/2-y,1/2-z,1/2-x
1/2+y,z,1/2-x
1/2-y,1/2+z,x
y,1/2-z,1/2+x
1/2-z,1/2-x,1/2-y
z,1/2-x,1/2+y
1/2+z,x,1/2-y
1/2-z,1/2+x,y
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_symmetry_multiplicity
_atom_site_Wyckoff_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
_atom_site_attached_hydrogens
_atom_site_calc_flag
Fe1 Fe2+ 8 b 0.25 0.25 0.25 0.5 0 d
Mn1 Mn4+ 8 b 0.25 0.25 0.25 0.5 0 d
Fe2 Fe2+ 24 d -0.030(5) 0. 0.25 0.5 0 d
Mn2 Mn4+ 24 d -0.030(5) 0. 0.25 0.5 0 d
O1 O2- 48 e 0.385(5) 0.145(5) 0.380(5) 1. 0 d
loop_
_atom_type_symbol
_atom_type_oxidation_number
Fe2+ 2.000
Mn4+ 4.000
O2- -2.000
|
1011267.cif | #------------------------------------------------------------------------------
#$Date: 2017-10-13 02:32:00 +0300 (Fri, 13 Oct 2017) $
#$Revision: 201954 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/01/12/1011267.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_1011267
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_formula_structural 'Fe2 O3'
_chemical_formula_sum 'Fe2 O3'
_chemical_name_mineral Hematite
_chemical_name_systematic 'Iron(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 55.23(13)
_cell_angle_beta 55.23(13)
_cell_angle_gamma 55.23(13)
_cell_formula_units_Z 2
_cell_length_a 5.431(20)
_cell_length_b 5.431(20)
_cell_length_c 5.431(20)
_cell_volume 100.7
_exptl_crystal_density_meas 5.26
_cod_original_sg_symbol_H-M 'R -3 c R'
_cod_database_code 1011267
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
Fe1 Fe3+ 4 c 0.100(1) 0.100(1) 0.100(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
Fe3+ 3.000
O2- -2.000
loop_
_cod_related_entry_id
_cod_related_entry_code
_cod_related_entry_database
1 14147 ChemSpider
|
1011268.cif | #------------------------------------------------------------------------------
#$Date: 2017-09-11 16:25:09 +0300 (Mon, 11 Sep 2017) $
#$Revision: 200452 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/01/12/1011268.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_1011268
loop_
_publ_author_name
'Zachariasen, W H'
_publ_section_title
;
The crystalline structure of Hambergite Be2 B O3 (O H)
;
_journal_coden_ASTM ZEKGAX
_journal_name_full
;
Zeitschrift fuer Kristallographie, Kristallgeometrie, Kristallphysik,
Kristallchemie (-144,1977)
;
_journal_page_first 289
_journal_page_last 302
_journal_volume 76
_journal_year 1931
_chemical_compound_source 'from Langesundfjord, Norway'
_chemical_formula_structural 'Be2 B O3 (O H)'
_chemical_formula_sum 'B Be2 H O4'
_chemical_name_mineral Hambergite
_chemical_name_systematic 'Diberyllium borate hydroxide'
_space_group_IT_number 61
_symmetry_cell_setting orthorhombic
_symmetry_Int_Tables_number 61
_symmetry_space_group_name_Hall '-P 2ac 2ab'
_symmetry_space_group_name_H-M 'P b c a'
_cell_angle_alpha 90
_cell_angle_beta 90
_cell_angle_gamma 90
_cell_formula_units_Z 8
_cell_length_a 9.75(1)
_cell_length_b 12.204(20)
_cell_length_c 4.429(10)
_cell_volume 527.0
_exptl_crystal_density_meas 2.36
_cod_original_formula_sum 'H B Be2 O4'
_cod_database_code 1011268
_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,-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
Be1 Be2+ 8 c -0.031 0.183 0.458 1. 0 d
Be2 Be2+ 8 c 0.236 0.069 0.458 1. 0 d
B1 B3+ 8 c 0.117 0.103 -0.028 1. 0 d
O1 O2- 8 c 0.031 0.183 -0.167 1. 0 d
O2 O2- 8 c 0.097 0.103 0.278 1. 0 d
O3 O2- 8 c 0.194 0.038 -0.167 1. 0 d
O4 O2- 8 c -0.167 0.183 0.167 1. 1 d
loop_
_atom_type_symbol
_atom_type_oxidation_number
Be2+ 2.000
B3+ 3.000
O2- -2.000
|
1011269.cif | #------------------------------------------------------------------------------
#$Date: 2016-02-14 16:26:36 +0200 (Sun, 14 Feb 2016) $
#$Revision: 176435 $
#$URL: svn://www.crystallography.net/cod/cif/1/01/12/1011269.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_1011269
loop_
_publ_author_name
'Wyart, J'
_publ_section_title 'Recherches sur les zeolites'
_journal_coden_ASTM BSFMAU
_journal_name_full
;
Bulletin de la Societe Francaise de Mineralogie (-71,1948)
;
_journal_page_first 81
_journal_page_last 187
_journal_volume 56
_journal_year 1933
_chemical_compound_source 'from Oregon or Greenland or Bohemia'
_chemical_formula_structural 'Ca2 Al4 Si8 O24 (H2 O)12'
_chemical_formula_sum 'Al4 Ca2 H24 O36 Si8'
_chemical_name_mineral Chabazite
_chemical_name_systematic
;
Dicalcium tecto-tetraalumooctasilicate dodecahydrate
;
_space_group_IT_number 166
_symmetry_cell_setting trigonal
_symmetry_space_group_name_Hall '-P 3* 2'
_symmetry_space_group_name_H-M 'R -3 m :R'
_cell_angle_alpha 94.4
_cell_angle_beta 94.4
_cell_angle_gamma 94.4
_cell_formula_units_Z 1
_cell_length_a 9.39
_cell_length_b 9.39
_cell_length_c 9.39
_cell_volume 820.2
_exptl_crystal_density_meas 2.09
_cod_original_sg_symbol_H-M 'R -3 m R'
_cod_original_formula_sum 'H24 Al4 Ca2 O36 Si8'
_cod_database_code 1011269
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
y,x,z
y,z,x
x,z,y
z,x,y
z,y,x
-x,-y,-z
-y,-x,-z
-y,-z,-x
-x,-z,-y
-z,-x,-y
-z,-y,-x
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_symmetry_multiplicity
_atom_site_Wyckoff_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
_atom_site_attached_hydrogens
_atom_site_calc_flag
O1 O2- 6 f 0. 0.34 -0.34 1. 0 d
O2 O2- 6 g 0.14 0.5 -0.14 1. 0 d
O3 O2- 6 h 0.35 0.35 0.02 1. 0 d
O4 O2- 6 h 0.13 0.5 0.13 1. 0 d
Al1 Al3+ 12 i 0.23 0.44 0.01 0.3333 0 d
Si1 Si4+ 12 i 0.23 0.44 0.01 0.6667 0 d
Ca1 Ca2+ 2 c 0.17 0.17 0.17 1. 0 d
O5 O2- 6 h 0.31 0.7 0.31 1. 2 d
O6 O2- 6 h 0.14 0.14 0.08 1. 2 d
H1 H1+ 6 h -1. -1. -1. 4. 0 dum
loop_
_atom_type_symbol
_atom_type_oxidation_number
O2- -2.000
Al3+ 3.000
Si4+ 4.000
Ca2+ 2.000
H1+ 1.000
|
1011270.cif | #------------------------------------------------------------------------------
#$Date: 2022-09-25 22:10:12 +0300 (Sun, 25 Sep 2022) $
#$Revision: 278158 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/01/12/1011270.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_1011270
loop_
_publ_author_name
'Strunz, H'
_publ_section_title 'Datolith und Herderit'
_journal_coden_ASTM ZEKGAX
_journal_name_full
;
Zeitschrift fuer Kristallographie, Kristallgeometrie, Kristallphysik,
Kristallchemie (-144,1977)
;
_journal_page_first 146
_journal_page_last 150
_journal_volume 93
_journal_year 1936
_chemical_compound_source 'from Obernham, Maine, USA'
_chemical_formula_structural 'Be Ca F2 (O H) P O4'
_chemical_formula_sum 'Be Ca F2 H O5 P'
_chemical_name_mineral Herderite
_chemical_name_systematic
;
Calcium beryllium hydroxide phosphate difluoride
;
_space_group_IT_number 14
_symmetry_cell_setting monoclinic
_symmetry_Int_Tables_number 14
_symmetry_space_group_name_Hall '-P 2ybc'
_symmetry_space_group_name_H-M 'P 1 21/c 1'
_cell_angle_alpha 90
_cell_angle_beta 90.1
_cell_angle_gamma 90
_cell_formula_units_Z 4
_cell_length_a 4.8
_cell_length_b 7.68
_cell_length_c 9.8
_cell_volume 361.3
_cod_original_formula_sum 'H Be Ca F2 O5 P'
_cod_database_code 1011270
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_fract_x
_atom_site_fract_y
_atom_site_fract_z
? ? ? ?
|
1011271.cif | #------------------------------------------------------------------------------
#$Date: 2016-12-12 02:48:24 +0200 (Mon, 12 Dec 2016) $
#$Revision: 189058 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/01/12/1011271.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_1011271
loop_
_publ_author_name
'Ketelaar, J. A. A.'
_publ_section_title
;
Die Kristallstruktur von K-, Rb-, Cs- und Tl-Silicofluorid und von Li
Mn O~4~ (H~2~ O)~3~
;
_journal_coden_ASTM ZEKGAX
_journal_name_full
;
Zeitschrift fuer Kristallographie, Kristallgeometrie, Kristallphysik,
Kristallchemie (-144,1977)
;
_journal_page_first 155
_journal_page_last 156
_journal_paper_doi 10.1524/zkri.1935.92.1.155
_journal_volume 92
_journal_year 1935
_chemical_formula_structural 'K2 Si F6'
_chemical_formula_sum 'F6 K2 Si'
_chemical_name_mineral Hieratite
_chemical_name_systematic 'Potassium hexafluorosilicate'
_cell_angle_alpha 90
_cell_angle_beta 90
_cell_angle_gamma 90
_cell_formula_units_Z 1
_cell_length_a 8.168(7)
_cell_length_b 8.168
_cell_length_c 8.168
_cell_volume 544.9
_cod_database_code 1011271
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
? ? ? ?
|
1011272.cif | #------------------------------------------------------------------------------
#$Date: 2022-09-25 22:10:12 +0300 (Sun, 25 Sep 2022) $
#$Revision: 278158 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/01/12/1011272.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_1011272
loop_
_publ_author_name
'Gossner, B'
_publ_section_title
;
Ueber Sulfate und Phosphate mit aehnlichem Kristallgitter
;
_journal_coden_ASTM ZEKGAX
_journal_name_full
;
Zeitschrift fuer Kristallographie, Kristallgeometrie, Kristallphysik,
Kristallchemie (-144,1977)
;
_journal_page_first 488
_journal_page_last 492
_journal_volume 96
_journal_year 1937
_chemical_formula_structural 'Sr P2 O7 O H (Al O2 H2)3'
_chemical_formula_sum 'Al3 H7 O14 P2 Sr'
_chemical_name_mineral Goyazite
_chemical_name_systematic
;
Strontium trialuminium heptahydroxide diphosphate
;
_space_group_IT_number 160
_symmetry_cell_setting trigonal
_symmetry_Int_Tables_number 160
_symmetry_space_group_name_Hall 'P 3* -2'
_symmetry_space_group_name_H-M 'R 3 m :R'
_cell_angle_alpha 61.47
_cell_angle_beta 61.47
_cell_angle_gamma 61.47
_cell_formula_units_Z 1
_cell_length_a 6.82
_cell_length_b 6.82
_cell_length_c 6.82
_cell_volume 231.7
_cod_original_sg_symbol_H-M 'R 3 m R'
_cod_original_formula_sum 'H7 Al3 O14 P2 Sr'
_cod_database_code 1011272
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_fract_x
_atom_site_fract_y
_atom_site_fract_z
? ? ? ?
|
1011273.cif | #------------------------------------------------------------------------------
#$Date: 2022-09-25 22:10:12 +0300 (Sun, 25 Sep 2022) $
#$Revision: 278158 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/01/12/1011273.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_1011273
loop_
_publ_author_name
'Sekanina, J'
'Wyart, J'
_publ_section_title 'Sur l'harmotome'
_journal_coden_ASTM BSFMAU
_journal_name_full
;
Bulletin de la Societe Francaise de Mineralogie (-71,1948)
;
_journal_page_first 139
_journal_page_last 145
_journal_volume 60
_journal_year 1937
_chemical_compound_source
;
from Strontian, Ecosse, from the Collection of the Museum na
;
_chemical_formula_structural 'Ba Al2 Si6 O16 (H2 O)6'
_chemical_formula_sum 'Al2 Ba H12 O22 Si6'
_chemical_name_mineral Harmotome
_chemical_name_systematic 'Barium alumosilicate hydrate *'
_space_group_IT_number 4
_symmetry_cell_setting monoclinic
_symmetry_Int_Tables_number 4
_symmetry_space_group_name_Hall 'P 2yb'
_symmetry_space_group_name_H-M 'P 1 21 1'
_cell_angle_alpha 90
_cell_angle_beta 55.17
_cell_angle_gamma 90
_cell_formula_units_Z 2
_cell_length_a 9.8
_cell_length_b 14.1
_cell_length_c 8.66
_cell_volume 982.3
_exptl_crystal_density_meas 2.45
_cod_original_formula_sum 'H12 Al2 Ba O22 Si6'
_cod_database_code 1011273
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
-x,1/2+y,-z
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
? ? ? ?
|
1011274.cif | #------------------------------------------------------------------------------
#$Date: 2022-09-25 22:10:12 +0300 (Sun, 25 Sep 2022) $
#$Revision: 278158 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/01/12/1011274.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_1011274
loop_
_publ_author_name
'Tilley, C E'
'Megaw, H D'
'Hey, M H'
_publ_section_title
;
Hydrocalumite ((Ca O)4 (Al2 O3) (H2 O)12), a new mineral from Scawt
Hill, Co. Antrim.
;
_journal_coden_ASTM MIASA6
_journal_name_full
;
Mineralogical Magazine and Journal of the Mineralogical Society (1876-
1968)
;
_journal_page_first 607
_journal_page_last 615
_journal_paper_doi 10.1180/minmag.1934.023.146.04
_journal_volume 23
_journal_year 1934
_chemical_compound_source 'from Scawt Hill, Co. Antrim'
_chemical_formula_structural '(Ca O)4 Al2 O3 (H2 O)12'
_chemical_formula_sum 'Al2 Ca4 H24 O19'
_chemical_name_mineral Hydrocalumite
_chemical_name_systematic
;
Tetracalcium dialuminium oxide dodecahydrate
;
_space_group_IT_number 4
_symmetry_cell_setting monoclinic
_symmetry_Int_Tables_number 4
_symmetry_space_group_name_Hall 'P 2yb'
_symmetry_space_group_name_H-M 'P 1 21 1'
_cell_angle_alpha 90
_cell_angle_beta 69
_cell_angle_gamma 90
_cell_formula_units_Z 4
_cell_length_a 9.6
_cell_length_b 11.4
_cell_length_c 16.84
_cell_volume 1720.6
_exptl_crystal_density_meas 2.15
_cod_original_formula_sum 'H24 Al2 Ca4 O19'
_cod_database_code 1011274
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
-x,1/2+y,-z
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
? ? ? ?
|
1011275.cif | #------------------------------------------------------------------------------
#$Date: 2015-01-27 21:58:39 +0200 (Tue, 27 Jan 2015) $
#$Revision: 130149 $
#$URL: svn://www.crystallography.net/cod/cif/1/01/12/1011275.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_1011275
loop_
_publ_author_name
'Beintema, J'
_publ_section_title
;
On the crystal-structure of magnesium- and nickelantimonate.
;
_journal_coden_ASTM PKNAAU
_journal_name_full
;
Proceedings of the Koninklijke Nederlandse Academie van Wetenschappen
;
_journal_page_first 241
_journal_page_last 252
_journal_volume 39
_journal_year 1936
_chemical_compound_source synthetic
_chemical_formula_structural 'Ni (Sb2 O6 (H2 O)6) (H2 O)6'
_chemical_formula_sum 'H24 Ni O18 Sb2'
_chemical_name_mineral Bottinoite
_chemical_name_systematic 'Nickel hexaaquahexoxoantimonate hexahydrate'
_space_group_IT_number 162
_symmetry_cell_setting trigonal
_symmetry_Int_Tables_number 162
_symmetry_space_group_name_Hall '-P 3 2'
_symmetry_space_group_name_H-M 'P -3 1 m'
_cell_angle_alpha 90
_cell_angle_beta 90
_cell_angle_gamma 120
_cell_formula_units_Z 6
_cell_length_a 16.019
_cell_length_b 16.019
_cell_length_c 9.768
_cell_volume 2170.7
_exptl_crystal_density_meas 2.77
_cod_database_code 1011275
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
-y,x-y,z
y-x,-x,z
y,x,z
-x,y-x,z
x-y,-y,z
-x,-y,-z
y,y-x,-z
x-y,x,-z
-y,-x,-z
x,x-y,-z
y-x,y,-z
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_symmetry_multiplicity
_atom_site_Wyckoff_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
_atom_site_attached_hydrogens
_atom_site_calc_flag
Ni1 Ni2+ 6 k 0.3333 0. 0. 1. 0 d
Sb1 Sb5+ 1 a 0. 0. 0. 1. 0 d
Sb2 Sb5+ 1 b 0. 0. 0.5 1. 0 d
Sb3 Sb5+ 2 c 0.3333 0.6667 0. 1. 0 d
Sb4 Sb5+ 2 d 0.3333 0.6667 0.5 1. 0 d
Sb5 Sb5+ 6 k 0.3333 0. 0.5 1. 0 d
O1 O2- 6 k 0.1111 0. 0.125 1. 0 d
O2 O2- 6 ? -1. -1. -1. 17. 0 dum
H1 H1+ 12 l -1. -1. -1. 12. 0 dum
loop_
_atom_type_symbol
_atom_type_oxidation_number
Ni2+ 2.000
Sb5+ 5.000
O2- -2.000
H1+ 1.000
|