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#$Date: 2023-03-24 18:37:27 +0200 (Fri, 24 Mar 2023) $
#$Revision: 282053 $
#$URL: file:///home/coder/svn-repositories/cod/cif/9/01/35/9013591.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_9013591
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:
 S1Se2-9
;
_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 S0.44 Se0.56'
_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                 106.524
_cell_angle_gamma                90
_cell_length_a                   9.4924
_cell_length_b                   13.6952
_cell_length_c                   6.6808
_cell_volume                     832.637
_database_code_amcsd             0004881
_exptl_crystal_density_diffrn    4.251
_cod_original_formula_sum        'As (S.44 Se.56)'
_cod_database_code               9013591
_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 0.02890 0.02250 0.02790 -0.00110 0.00480 -0.00230
As2 0.02070 0.02750 0.03030 0.00050 0.00740 0.00010
As3 0.02310 0.03010 0.02140 -0.00110 0.00470 -0.00570
As4 0.02270 0.03020 0.02950 0.00560 0.00060 0.00320
SX1 0.03190 0.02580 0.02670 -0.00070 0.00800 -0.00030
SeX1 0.03190 0.02580 0.02670 -0.00070 0.00800 -0.00030
SX2 0.02170 0.02640 0.02700 0.00070 0.00670 0.00520
SeX2 0.02170 0.02640 0.02700 0.00070 0.00670 0.00520
SX3 0.02600 0.02560 0.03070 0.00160 0.00590 0.00440
SeX3 0.02600 0.02560 0.03070 0.00160 0.00590 0.00440
SX4 0.03090 0.03280 0.03080 0.00430 0.01570 -0.00600
SeX4 0.03090 0.03280 0.03080 0.00430 0.01570 -0.00600
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 0.11760 -0.01948 0.75880 1.00000 0.02710
As2 0.42500 0.14038 0.86080 1.00000 0.02620
As3 0.32300 0.12955 0.17610 1.00000 0.02520
As4 0.03990 0.16054 0.70750 1.00000 0.02890
SX1 0.34364 -0.00878 0.69745 0.38600 0.02820
SeX1 0.34364 -0.00878 0.69745 0.61400 0.02820
SX2 0.21381 -0.02497 0.11841 0.35500 0.02510
SeX2 0.21381 -0.02497 0.11841 0.64500 0.02510
SX3 0.24111 0.22904 0.64050 0.57400 0.02790
SeX3 0.24111 0.22904 0.64050 0.42600 0.02790
SX4 0.10905 0.21458 0.05497 0.44600 0.03000
SeX4 0.10905 0.21458 0.05497 0.55400 0.03000