#------------------------------------------------------------------------------
#$Date: 2024-05-02 12:48:35 +0200 (Thu 02 de May de 2024) $
#$Revision: 291455 $
#$URL: svn://www.crystallography.net/cod/cif/9/00/72/9007244.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_9007244
loop_
_publ_author_name
'Lundegaard, L. F.'
'Miletich, R.'
'Balic-Zunic T'
'Makovicky, E.'
_publ_section_title
;
 Equation of state and crystal structure of Sb2S3 between 0 and 10 GPa
 Sample: Romania, P = 3.235 GPa
;
_journal_name_full               'Physics and Chemistry of Minerals'
_journal_page_first              463
_journal_page_last               468
_journal_paper_doi               10.1007/s00269-003-0339-x
_journal_volume                  30
_journal_year                    2003
_chemical_formula_sum            'S3 Sb2'
_chemical_name_mineral           Stibnite
_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                   10.836
_cell_length_b                   3.7919
_cell_length_c                   10.884
_cell_formula_units_Z            4
_cell_volume                     447.213
_database_code_amcsd             0008829
_diffrn_ambient_pressure         3.235e+06
_exptl_crystal_density_diffrn    5.045
_cod_original_formula_sum        'Sb2 S3'
_cod_database_code               9007244
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
Sb1 0.01930 0.25000 0.67400 0.01030
Sb2 0.34300 0.25000 0.46340 0.01600
S1 0.05260 0.25000 0.12580 0.01000
S2 0.37360 0.25000 0.06050 0.01210
S3 0.21520 0.25000 0.80370 0.01310
loop_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 AMCSD 0008829
