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#$Date: 2024-04-25 17:59:02 +0300 (Thu, 25 Apr 2024) $
#$Revision: 291351 $
#$URL: file:///home/coder/svn-repositories/cod/cif/9/00/48/9004849.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/. The original data for this entry
# were provided the American Mineralogist Crystal Structure Database,
# http://rruff.geo.arizona.edu/AMS/amcsd.php
#
# The file may be used within the scientific community so long as
# proper attribution is given to the journal article from which the
# data were obtained.
#
data_9004849
loop_
_publ_author_name
'Bindi, L.'
'Cipriani, C.'
_publ_section_title
;
 The crystal structure of skippenite, Bi2Se2Te, from the Kochkar deposit,
 southern Urals, Russian Federation
;
_journal_name_full               'The Canadian Mineralogist'
_journal_page_first              835
_journal_page_last               840
_journal_paper_doi               10.2113/gscanmin.42.3.835
_journal_volume                  42
_journal_year                    2004
_chemical_compound_source        'Kochkar deposit, southern Urals, Russia'
_chemical_formula_sum            'Bi2 Se2 Te'
_chemical_name_mineral           Skippenite
_space_group_IT_number           166
_symmetry_space_group_name_Hall  '-R 3 2"'
_symmetry_space_group_name_H-M   'R -3 m :H'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_length_a                   4.183
_cell_length_b                   4.183
_cell_length_c                   29.137
_cell_formula_units_Z            3
_cell_volume                     441.521
_database_code_amcsd             0005942
_exptl_crystal_density_diffrn    7.937
_cod_original_sg_symbol_H-M      'R -3 m'
_cod_database_code               9004849
loop_
_space_group_symop_operation_xyz
x,y,z
2/3+x,1/3+y,1/3+z
1/3+x,2/3+y,2/3+z
x,x-y,z
2/3+x,1/3+x-y,1/3+z
1/3+x,2/3+x-y,2/3+z
y,x,-z
2/3+y,1/3+x,1/3-z
1/3+y,2/3+x,2/3-z
-x+y,y,z
2/3-x+y,1/3+y,1/3+z
1/3-x+y,2/3+y,2/3+z
-x,-x+y,-z
2/3-x,1/3-x+y,1/3-z
1/3-x,2/3-x+y,2/3-z
-y,-x,z
2/3-y,1/3-x,1/3+z
1/3-y,2/3-x,2/3+z
x-y,-y,-z
2/3+x-y,1/3-y,1/3-z
1/3+x-y,2/3-y,2/3-z
y,-x+y,-z
2/3+y,1/3-x+y,1/3-z
1/3+y,2/3-x+y,2/3-z
-x+y,-x,z
2/3-x+y,1/3-x,1/3+z
1/3-x+y,2/3-x,2/3+z
-x,-y,-z
2/3-x,1/3-y,1/3-z
1/3-x,2/3-y,2/3-z
-y,x-y,z
2/3-y,1/3+x-y,1/3+z
1/3-y,2/3+x-y,2/3+z
x-y,x,-z
2/3+x-y,1/3+x,1/3-z
1/3+x-y,2/3+x,2/3-z
loop_
_atom_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_22
_atom_site_aniso_U_33
_atom_site_aniso_U_12
_atom_site_aniso_U_13
_atom_site_aniso_U_23
Bi 0.04070 0.04070 0.03560 0.02030 0.00000 0.00000
Se 0.02740 0.02740 0.02090 0.01370 0.00000 0.00000
Te 0.03720 0.03720 0.02520 0.01860 0.00000 0.00000
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
Bi 0.00000 0.00000 0.39806 0.03900
Se 0.00000 0.00000 0.21160 0.02520
Te 0.00000 0.00000 0.00000 0.03320
loop_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 AMCSD 0005942