#------------------------------------------------------------------------------
#$Date: 2023-07-08 10:42:25 +0300 (Sat, 08 Jul 2023) $
#$Revision: 285095 $
#$URL: file:///home/coder/svn-repositories/cod/cif/9/01/35/9013597.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_9013597
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:
 S1Se3-8
;
_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 S0.213 Se0.787'
_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                 106.492
_cell_angle_gamma                90
_cell_length_a                   9.5110
_cell_length_b                   13.7388
_cell_length_c                   6.6996
_cell_volume                     839.419
_database_code_amcsd             0004887
_exptl_crystal_density_diffrn    4.555
_cod_original_formula_sum        'As (S.213 Se.787)'
_cod_database_code               9013597
_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_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
_atom_site_U_iso_or_equiv
_atom_site_type_symbol
_atom_site_attached_hydrogens
As1 0.11550 -0.01893 0.75670 1.00000 0.02030 As 0
As2 0.42590 0.14038 0.86190 1.00000 0.01990 As 0
As3 0.32320 0.12993 0.17580 1.00000 0.01960 As 0
As4 0.03840 0.16089 0.70580 1.00000 0.02120 As 0
SX1 0.34285 -0.00957 0.69666 0.17700 0.02580 S 0
SeX1 0.34285 -0.00957 0.69666 0.82300 0.02580 Se 0
SX2 0.21376 -0.02502 0.11836 0.16700 0.02170 S 0
SeX2 0.21376 -0.02502 0.11836 0.83300 0.02170 Se 0
SX3 0.24229 0.23022 0.64167 0.30400 0.02620 S 0
SeX3 0.24229 0.23022 0.64167 0.69600 0.02620 Se 0
SX4 0.11003 0.21556 0.05595 0.20200 0.02850 S 0
SeX4 0.11003 0.21556 0.05595 0.79800 0.02850 Se 0
loop_
_cod_changelog_entry_id
_cod_changelog_entry_author
_cod_changelog_entry_date
_cod_changelog_entry_text
1
;cod-tools version 3.8.0
Id: cif_guess_AMCSD_atom_types 9581 2023-05-17 12:35:41Z saulius
;
2023-05-23T09:24:54+03:00
;Derived atom types and hydrogen counts
from atom names that follow the AMCSD naming convention
(Wat == water, O-H == hydroxyl).
;
loop_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 AMCSD 0004887
_cell_formula_units_Z 16
