#------------------------------------------------------------------------------
#$Date: 2024-05-02 13:48:35 +0300 (Thu, 02 May 2024) $
#$Revision: 291455 $
#$URL: file:///home/coder/svn-repositories/cod/cif/9/00/74/9007403.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_9007403
loop_
_publ_author_name
'Lundegaard, L. F.'
'Makovicky, E.'
'Boffa Ballaran, T.'
'Balic-Zunic T'
_publ_section_title
;Crystal structure and cation lone electron pair activity of Bi2S3 between 0
 and 10 GPa Locality: synthetic Sample: P = 7.22 GPa
;
_journal_name_full               'Physics and Chemistry of Minerals'
_journal_page_first              578
_journal_page_last               584
_journal_paper_doi               10.1007/s00269-005-0033-2
_journal_volume                  32
_journal_year                    2005
_chemical_compound_source        Synthetic
_chemical_formula_sum            'Bi2 S3'
_chemical_name_mineral           Bismuthinite
_space_group_IT_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_length_a                   10.701
_cell_length_b                   3.8655
_cell_length_c                   10.565
_cell_formula_units_Z            4
_cell_volume                     437.018
_database_code_amcsd             0009009
_diffrn_ambient_pressure         7.22e+06
_exptl_crystal_density_diffrn    7.815
_cod_database_code               9007403
loop_
_space_group_symop_operation_xyz
x,y,z
x,1/2-y,z
-x,1/2+y,-z
1/2-x,1/2+y,1/2+z
1/2+x,1/2-y,1/2-z
1/2+x,y,1/2-z
1/2-x,-y,1/2+z
-x,-y,-z
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
Bi1 -0.00290 0.25000 0.67440 0.01600
Bi2 0.32750 0.25000 0.46740 0.01770
S1 0.04930 0.25000 0.12960 0.01100
S2 0.37450 0.25000 0.06070 0.01600
S3 0.22320 0.25000 0.79900 0.01300
loop_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 AMCSD 0009009
