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#$Date: 2016-02-16 14:49:47 +0200 (Tue, 16 Feb 2016) $
#$Revision: 176465 $
#$URL: file:///home/coder/svn-repositories/cod/cif/9/01/35/9013592.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_9013592
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:
 S1Se2-11
;
_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_formula_sum            'As S0.615 Se0.385'
_chemical_name_mineral           Realgar
_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                 106.382
_cell_angle_gamma                90
_cell_length_a                   9.4592
_cell_length_b                   13.6345
_cell_length_c                   6.6501
_cell_volume                     822.854
_exptl_crystal_density_diffrn    4.037
_cod_original_formula_sum        'As (S.615 Se.385)'
_cod_database_code               9013592
loop_
_symmetry_equiv_pos_as_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 0.03420 0.02480 0.03010 -0.00450 0.00640 -0.00400
As2 0.02640 0.02890 0.03400 0.00020 0.01070 0.00190
As3 0.02970 0.03430 0.02330 -0.00090 0.00660 -0.00270
As4 0.02830 0.03210 0.03270 0.00560 0.00260 0.00160
SX1 0.04240 0.03320 0.03580 0.00190 0.01200 -0.00120
SeX1 0.04240 0.03320 0.03580 0.00190 0.01200 -0.00120
SX2 0.03370 0.03380 0.03500 -0.00110 0.01160 0.00290
SeX2 0.03370 0.03380 0.03500 -0.00110 0.01160 0.00290
SX3 0.03860 0.03030 0.03800 0.00120 0.01170 0.00600
SeX3 0.03860 0.03030 0.03800 0.00120 0.01170 0.00600
SX4 0.03600 0.03790 0.03720 0.00500 0.01520 -0.00620
SeX4 0.03600 0.03790 0.03720 0.00500 0.01520 -0.00620
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 0.12003 -0.01984 0.76104 1.00000 0.03030
As2 0.42439 0.14042 0.85897 1.00000 0.02940
As3 0.32264 0.12887 0.17664 1.00000 0.02930
As4 0.04115 0.16070 0.71102 1.00000 0.03220
SX1 0.34419 -0.00822 0.69801 0.56400 0.03700
SeX1 0.34419 -0.00822 0.69801 0.43600 0.03700
SX2 0.21448 -0.02430 0.11908 0.51700 0.03380
SeX2 0.21448 -0.02430 0.11908 0.48300 0.03380
SX3 0.24057 0.22850 0.63996 0.74500 0.03550
SeX3 0.24057 0.22850 0.63996 0.25500 0.03550
SX4 0.10868 0.21421 0.05460 0.63400 0.03610
SeX4 0.10868 0.21421 0.05460 0.36600 0.03610