#------------------------------------------------------------------------------
#$Date: 2023-03-26 11:09:57 +0300 (Sun, 26 Mar 2023) $
#$Revision: 282068 $
#$URL: file:///home/coder/svn-repositories/cod/cif/9/01/36/9013600.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_9013600
loop_
_publ_author_name
'Kyono, A.'
_publ_section_title
;Molecular conformation and anion configuration variations for As4S4 and
 As4Se4 in an anion-substituted solid solution Locality: synthetic Note:
 S1Se7-5
;
_journal_name_full               'American Mineralogist'
_journal_page_first              451
_journal_page_last               460
_journal_paper_doi               10.2138/am.2009.3075
_journal_volume                  94
_journal_year                    2009
_chemical_compound_source        Synthetic
_chemical_formula_structural     As4Se4
_chemical_formula_sum            'As S0.077 Se0.923'
_space_group_IT_number           14
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_cell_angle_alpha                90
_cell_angle_beta                 106.672
_cell_angle_gamma                90
_cell_length_a                   9.5346
_cell_length_b                   13.7644
_cell_length_c                   6.7137
_cell_volume                     844.054
_database_code_amcsd             0004890
_exptl_crystal_density_diffrn    4.729
_cod_original_formula_sum        'As (S.077 Se.923)'
_cod_database_code               9013600
_amcsd_formula_title             As4Se4
loop_
_space_group_symop_operation_xyz
x,y,z
1/2+x,1/2-y,1/2+z
1/2-x,1/2+y,1/2-z
-x,-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 0.02730 0.01870 0.02790 -0.00080 0.00510 -0.00440
As2 0.02000 0.02360 0.02660 -0.00030 0.00530 -0.00340
As3 0.02090 0.02830 0.01550 0.00010 0.00340 -0.00460
As4 0.01950 0.02610 0.02650 0.00360 0.00060 0.00300
SX1 0.03420 0.02360 0.02380 0.00100 0.00740 0.00130
SeX1 0.03420 0.02360 0.02380 0.00100 0.00740 0.00130
SX2 0.02700 0.02600 0.02290 -0.00070 0.00920 0.00280
SeX2 0.02700 0.02600 0.02290 -0.00070 0.00920 0.00280
SX3 0.02860 0.02530 0.03620 0.00060 0.00820 0.00580
SeX3 0.02860 0.02530 0.03620 0.00060 0.00820 0.00580
SX4 0.03650 0.03490 0.02980 0.00430 0.01670 -0.00440
SeX4 0.03650 0.03490 0.02980 0.00430 0.01670 -0.00440
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 0.11550 -0.01866 0.75590 1.00000 0.02520
As2 0.42650 0.14057 0.86250 1.00000 0.02370
As3 0.32470 0.13054 0.17620 1.00000 0.02200
As4 0.03830 0.16051 0.70390 1.00000 0.02520
SX1 0.34344 -0.00899 0.69725 0.06500 0.02740
SeX1 0.34344 -0.00899 0.69725 0.93500 0.02740
SX2 0.21371 -0.02507 0.11831 0.04200 0.02480
SeX2 0.21371 -0.02507 0.11831 0.95800 0.02480
SX3 0.24280 0.23073 0.64218 0.14500 0.03030
SeX3 0.24280 0.23073 0.64218 0.85500 0.03030
SX4 0.10985 0.21538 0.05577 0.05800 0.03220
SeX4 0.10985 0.21538 0.05577 0.94200 0.03220
loop_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 AMCSD 0004890