#------------------------------------------------------------------------------
#$Date: 2024-04-25 17:59:02 +0300 (Thu, 25 Apr 2024) $
#$Revision: 291351 $
#$URL: file:///home/coder/svn-repositories/cod/cif/9/00/34/9003449.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_9003449
loop_
_publ_author_name
'Kyono, A.'
'Kimata, M.'
_publ_section_title
;
 Structural reinvestigation of getchellite As0.98Sb1.02S3.00
;
_journal_name_full               'American Mineralogist'
_journal_page_first              696
_journal_page_last               700
_journal_volume                  89
_journal_year                    2004
_chemical_formula_sum            'As0.975 S3 Sb1.025'
_chemical_name_mineral           Getchellite
_space_group_IT_number           14
_symmetry_space_group_name_Hall  '-P 2yab'
_symmetry_space_group_name_H-M   'P 1 21/a 1'
_cell_angle_alpha                90
_cell_angle_beta                 116.15
_cell_angle_gamma                90
_cell_length_a                   11.949
_cell_length_b                   9.028
_cell_length_c                   10.130
_cell_formula_units_Z            8
_cell_volume                     980.926
_database_code_amcsd             0003539
_exptl_crystal_density_diffrn    3.982
_cod_original_formula_sum        '(As.975 Sb1.025) S3'
_cod_database_code               9003449
loop_
_space_group_symop_operation_xyz
x,y,z
1/2+x,1/2-y,z
1/2-x,1/2+y,-z
-x,-y,-z
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
AsM1 0.12300 0.35450 0.16920 0.31000 0.03306
SbM1 0.12300 0.35450 0.16920 0.69000 0.03306
AsM2 0.23330 0.72450 0.14240 0.94000 0.02913
SbM2 0.23330 0.72450 0.14240 0.06000 0.02913
AsM3 0.48540 0.44010 0.31820 0.48000 0.03040
SbM3 0.48540 0.44010 0.31820 0.52000 0.03040
AsM4 0.82570 0.52210 0.46100 0.22000 0.03356
SbM4 0.82570 0.52210 0.46100 0.78000 0.03356
S1 0.07390 0.61640 0.17800 1.00000 0.03394
S2 0.28420 0.34780 0.42350 1.00000 0.03787
S3 0.38770 0.75450 0.37510 1.00000 0.03787
S4 0.31710 0.51970 0.08990 1.00000 0.03230
S5 0.44860 0.18430 0.23690 1.00000 0.03673
S6 0.63920 0.49320 0.23210 1.00000 0.03192
loop_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 AMCSD 0003539
