#------------------------------------------------------------------------------
#$Date: 2024-04-25 17:59:02 +0300 (Thu, 25 Apr 2024) $
#$Revision: 291351 $
#$URL: file:///home/coder/svn-repositories/cod/cif/9/00/36/9003699.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_9003699
loop_
_publ_author_name
'Bonazzi, P.'
'Lampronti, G. I.'
'Bindi, L.'
'Zandari, S.'
_publ_section_title
;Wakabayashilite, [(As,Sb)6S9][As4S5]: crystal structure, psuedosymmetry,
 twinning, and revised chemical formula Sample: White Caps Mine, Nevada
;
_journal_name_full               'American Mineralogist'
_journal_page_first              1108
_journal_page_last               1114
_journal_paper_doi               10.2138/am.2005.1809
_journal_volume                  90
_journal_year                    2005
_chemical_formula_sum            'As9.3 S14 Sb0.7'
_chemical_name_mineral           Wakabayashilite
_space_group_IT_number           33
_symmetry_space_group_name_Hall  'P 2c -2n'
_symmetry_space_group_name_H-M   'P n a 21'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_length_a                   25.262
_cell_length_b                   14.563
_cell_length_c                   6.492
_cell_formula_units_Z            4
_cell_volume                     2388.345
_database_code_amcsd             0003797
_exptl_crystal_density_diffrn    3.423
_cod_original_formula_sum        'As9.3 Sb.7 S14'
_cod_database_code               9003699
loop_
_space_group_symop_operation_xyz
x,y,z
1/2+x,1/2-y,z
1/2-x,1/2+y,1/2+z
-x,-y,1/2+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
As1 0.46940 0.27980 0.25100 0.79000 0.04100
Sb1 0.46940 0.27980 0.25100 0.21000 0.04100
As2 0.43980 0.22070 0.74450 1.00000 0.04160
As3 0.37520 0.43550 0.74950 0.81000 0.03900
Sb3 0.37520 0.43550 0.74950 0.19000 0.03900
As4 0.33090 0.45030 0.24270 0.98000 0.03800
Sb4 0.33090 0.45030 0.24270 0.02000 0.03800
As5 0.09480 0.15600 0.75080 0.81000 0.04000
Sb5 0.09480 0.15600 0.75080 0.19000 0.04000
As6 0.10980 0.22950 0.24380 0.91000 0.04200
Sb6 0.10980 0.22950 0.24380 0.09000 0.04200
As7 0.32890 0.01670 0.75800 1.00000 0.07100
As8 0.29640 0.11140 0.43200 1.00000 0.07900
As9 0.21290 0.36140 0.83390 1.00000 0.03870
As10 0.07700 0.49730 0.84300 1.00000 0.06400
S1 0.49460 0.17380 0.99700 1.00000 0.04600
S2 0.00110 0.32180 0.49400 1.00000 0.04100
S3 0.45890 0.37460 0.74500 1.00000 0.04700
S4 0.33930 0.33710 0.99500 1.00000 0.03900
S5 0.33440 0.34510 0.49700 1.00000 0.04600
S6 0.41690 0.49700 0.24700 1.00000 0.04700
S7 0.16230 0.16010 0.99800 1.00000 0.03700
S8 0.16070 0.16830 0.50000 1.00000 0.04700
S9 0.04310 0.12250 0.24300 1.00000 0.04400
S10 0.25280 0.00200 0.26000 1.00000 0.05800
S11 0.20770 0.38020 0.17900 1.00000 0.05000
S12 0.12670 0.37790 0.72300 1.00000 0.04600
S13 0.08760 0.49870 0.18900 1.00000 0.05800
S14 0.37260 0.12090 0.25600 1.00000 0.05000
loop_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 AMCSD 0003797
