#------------------------------------------------------------------------------
#$Date: 2023-05-23 11:35:25 +0300 (Tue, 23 May 2023) $
#$Revision: 283960 $
#$URL: file:///home/coder/svn-repositories/cod/cif/9/01/35/9013593.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_9013593
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:
 S1Se3-2
;
_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_structural     As4Se4
_chemical_formula_sum            'As S0.25 Se0.75'
_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                 106.5646
_cell_angle_gamma                90
_cell_formula_units_Z            16
_cell_length_a                   9.5257
_cell_length_b                   13.7344
_cell_length_c                   6.7033
_cell_volume                     840.595
_exptl_crystal_density_diffrn    4.493
_cod_original_formula_sum        'As (S.25 Se.75)'
_cod_database_code               9013593
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 0.11627 -0.01891 0.75720 1.00000 0.02140 As 0
As2 0.42561 0.14050 0.86210 1.00000 0.02090 As 0
As3 0.32381 0.13013 0.17580 1.00000 0.02060 As 0
As4 0.03879 0.16060 0.70560 1.00000 0.02290 As 0
SX1 0.34328 -0.00914 0.69709 0.23500 0.02270 S 0
SeX1 0.34328 -0.00914 0.69709 0.76500 0.02270 Se 0
SX2 0.21397 -0.02481 0.11857 0.18200 0.02220 S 0
SeX2 0.21397 -0.02481 0.11857 0.81800 0.02220 Se 0
SX3 0.24212 0.23005 0.64150 0.35800 0.02420 S 0
SeX3 0.24212 0.23005 0.64150 0.64200 0.02420 Se 0
SX4 0.10938 0.21491 0.05530 0.22500 0.02760 S 0
SeX4 0.10938 0.21491 0.05530 0.77500 0.02760 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
;
2023-05-23T09:24:51+03:00
;Derived atom types and hydrogen counts
from atom names that follow the AMCSD naming convention
(Wat == water, O-H == hydroxyl).
;
