#------------------------------------------------------------------------------
#$Date: 2024-05-16 08:36:09 +0200 (Thu 16 de May de 2024) $
#$Revision: 291877 $
#$URL: svn://www.crystallography.net/cod/cif/9/01/20/9012066.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_9012066
loop_
_publ_author_name
'Gaudin, E.'
'Jobic, S.'
'Evain, M.'
'Brec, R.'
'Rouxel, J.'
_publ_section_title
;
 Charge balance in some BixSey phases through atomic structure determination
 and band structure calculations
;
_journal_name_full               'Materials Research Bulletin'
_journal_page_first              549
_journal_page_last               561
_journal_paper_doi               10.1016/0025-5408(95)00030-5
_journal_volume                  30
_journal_year                    1995
_chemical_compound_source        Synthetic
_chemical_formula_sum            'Bi0.755 Se0.745'
_chemical_name_mineral           Nevskite
_space_group_IT_number           164
_symmetry_space_group_name_Hall  '-P 3 2"'
_symmetry_space_group_name_H-M   'P -3 m 1'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_length_a                   4.212
_cell_length_b                   4.212
_cell_length_c                   22.942
_cell_formula_units_Z            8
_cell_volume                     352.483
_database_code_amcsd             0014372
_exptl_crystal_density_diffrn    8.163
_cod_original_formula_sum        'Bi.755 Se.745'
_cod_database_code               9012066
loop_
_space_group_symop_operation_xyz
x,y,z
-y,-x,z
y,-x+y,-z
-x,-x+y,-z
-x+y,-x,z
-x+y,y,z
-x,-y,-z
y,x,-z
-y,x-y,z
x,x-y,z
x-y,x,-z
x-y,-y,-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
Bi1 0.02400 0.02400 0.03700 0.01220 0.00000 0.00000
Se1' 0.02400 0.02400 0.03700 0.01220 0.00000 0.00000
Se1 0.01800 0.01800 0.00400 0.00900 0.00000 0.00000
Bi2 0.01700 0.01700 0.03500 0.00870 0.00000 0.00000
Se2 0.01200 0.01200 0.01400 0.00600 0.00000 0.00000
Bi 0.00900 0.00900 0.00700 0.00480 0.00000 0.00000
Se3 0.01900 0.01900 0.02500 0.00980 0.00000 0.00000
Bi3' 0.01900 0.01900 0.02500 0.00980 0.00000 0.00000
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
_atom_site_U_iso_or_equiv
Bi1 0.33333 0.66667 0.04190 0.74000 0.02300
Se1* 0.33333 0.66667 0.04190 0.26000 0.02300
Se1 0.00000 0.00000 0.12790 1.00000 0.01300
Bi2 0.66667 0.33333 0.20410 1.00000 0.02300
Se2 0.33333 0.66667 0.27970 1.00000 0.01300
Bi 0.00000 0.00000 0.37270 1.00000 0.00900
Se3 0.66667 0.33333 0.44040 0.72000 0.02100
Bi3* 0.66667 0.33333 0.44040 0.28000 0.02100
loop_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 AMCSD 0014372
