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#$Date: 2024-05-09 11:47:05 +0300 (Thu, 09 May 2024) $
#$Revision: 291792 $
#$URL: file:///home/coder/svn-repositories/cod/cif/9/01/00/9010099.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_9010099
loop_
_publ_author_name
'Bonazzi, P.'
'Bindi, L.'
'Pratesi, G.'
'Menchetti, S.'
_publ_section_title
;
 Light-induced changes in molecular arsenic sulfides: State of the art and
 new evidence by single-crystal X-ray diffraction
 Sample: ALA16-0
 Note: beta-As4S4 - alacranite series
;
_journal_name_full               'American Mineralogist'
_journal_page_first              1323
_journal_page_last               1330
_journal_paper_doi               10.2138/am.2006.2165
_journal_volume                  91
_journal_year                    2006
_chemical_formula_structural     As8S8.262
_chemical_formula_sum            'As2 S2.066'
_chemical_name_mineral           Bonazziite
_space_group_IT_number           15
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_cell_angle_alpha                90
_cell_angle_beta                 102.41
_cell_angle_gamma                90
_cell_length_a                   9.963
_cell_length_b                   9.323
_cell_length_c                   8.962
_cell_formula_units_Z            8
_cell_volume                     812.986
_database_code_amcsd             0004220
_exptl_crystal_density_diffrn    3.531
_cod_database_code               9010099
loop_
_space_group_symop_operation_xyz
x,y,z
1/2+x,1/2+y,z
x,-y,1/2+z
1/2+x,1/2-y,1/2+z
-x,y,1/2-z
1/2-x,1/2+y,1/2-z
-x,-y,-z
1/2-x,1/2-y,-z
loop_
_atom_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_22
_atom_site_aniso_U_33
_atom_site_aniso_U_12
_atom_site_aniso_U_13
_atom_site_aniso_U_23
As1 0.04300 0.05340 0.03530 0.00860 0.00820 0.00750
As1b 0.06800 0.07100 0.10100 0.02300 0.01400 0.01300
As2 0.03020 0.04720 0.04570 0.00210 -0.00190 -0.00800
As2b 0.07600 0.05300 0.06700 -0.01300 0.02200 -0.00600
S1 0.05400 0.04400 0.05800 0.00000 0.00800 0.00000
S2 0.04400 0.03300 0.07400 0.00000 -0.00500 0.00000
S3 0.03700 0.07800 0.05900 -0.00500 0.02100 -0.00700
S4 0.06000 0.06000 0.07000 0.00100 0.02400 0.01000
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 -0.00410 -0.20810 0.05610 0.86900 0.04390
As1b 0.05500 -0.17000 0.07400 0.13100 0.08100
As2 -0.16080 -0.40330 0.12850 0.86900 0.04250
As2b -0.12700 -0.46800 0.17600 0.13100 0.06400
S1 0.00000 -0.05610 0.25000 1.00000 0.05220
S2 0.00000 -0.55490 0.25000 0.86900 0.05300
S3 -0.20120 -0.30800 0.34070 1.00000 0.05620
S4 -0.10100 -0.32300 -0.00700 0.13100 0.06200
loop_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 AMCSD 0004220
