#------------------------------------------------------------------------------
#$Date: 2023-07-08 10:42:25 +0300 (Sat, 08 Jul 2023) $
#$Revision: 285095 $
#$URL: file:///home/coder/svn-repositories/cod/cif/9/01/35/9013580.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_9013580
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:
 S1Se1-15
;
_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 S0.848 Se0.152'
_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                 106.4839
_cell_angle_gamma                90
_cell_length_a                   9.3828
_cell_length_b                   13.5837
_cell_length_c                   6.6182
_cell_volume                     808.842
_exptl_crystal_density_diffrn    3.749
_cod_original_formula_sum        'As (S.848 Se.152)'
_cod_database_code               9013580
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_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 0.12097 -0.02050 0.76295 1.00000 0.02562 As 0
As2 0.42392 0.13939 0.85713 1.00000 0.02487 As 0
As3 0.32151 0.12725 0.17744 1.00000 0.02529 As 0
As4 0.04026 0.16086 0.71340 1.00000 0.02758 As 0
SX1 0.34511 -0.00731 0.69892 0.83600 0.03170 S 0
SeX1 0.34511 -0.00731 0.69892 0.16400 0.03170 Se 0
SX2 0.21449 -0.02429 0.11909 0.81000 0.03200 S 0
SeX2 0.21449 -0.02429 0.11909 0.19000 0.03200 Se 0
SX3 0.23921 0.22714 0.63860 0.89500 0.03410 S 0
SeX3 0.23921 0.22714 0.63860 0.10500 0.03410 Se 0
SX4 0.10648 0.21201 0.05240 0.85000 0.03560 S 0
SeX4 0.10648 0.21201 0.05240 0.15000 0.03560 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).
;
_cell_formula_units_Z 16
