#------------------------------------------------------------------------------
#$Date: 2009-11-20 11:07:27 +0000 (Fri, 20 Nov 2009) $
#$Revision: 893 $
#$URL: svn://www.crystallography.net/cod/cif/9/9007405.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_9007405
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 = 9.18 GPa
;
_journal_name_full               'Physics and Chemistry of Minerals'
_journal_page_first              578
_journal_page_last               584
_journal_volume                  32
_journal_year                    2005
_chemical_formula_sum            'Bi2 S3'
_chemical_name_mineral           Bismuthinite
_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                   10.634
_cell_length_b                   3.8423
_cell_length_c                   10.463
_cell_volume                     427.508
_diffrn_ambient_pressure         9.18e+06
loop_
_symmetry_equiv_pos_as_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 -0.00560 0.25000 0.67480 0.01550
Bi2 0.32530 0.25000 0.46770 0.01710
S1 0.05290 0.25000 0.12960 0.01300
S2 0.37240 0.25000 0.06020 0.01500
S3 0.22230 0.25000 0.79630 0.01300