#------------------------------------------------------------------------------
#$Date: 2023-05-23 11:35:25 +0300 (Tue, 23 May 2023) $
#$Revision: 283960 $
#$URL: file:///home/coder/svn-repositories/cod/cif/9/01/35/9013566.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_9013566
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:
 S1Se0-2
;
_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_compound_source        Synthetic
_chemical_formula_sum            'As S'
_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                 106.499
_cell_angle_gamma                90
_cell_formula_units_Z            16
_cell_length_a                   9.3334
_cell_length_b                   13.5780
_cell_length_c                   6.6006
_cell_volume                     802.044
_database_code_amcsd             0004856
_exptl_crystal_density_diffrn    3.544
_cod_database_code               9013566
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 0.02444 0.02287 0.02291 -0.00408 0.00547 -0.00333
As2 0.01995 0.02396 0.02782 -0.00092 0.00992 0.00157
As3 0.02156 0.02803 0.01906 -0.00120 0.00464 -0.00353
As4 0.02051 0.02792 0.02513 0.00576 0.00418 0.00232
SX1 0.02760 0.02480 0.02730 0.00320 0.01230 -0.00330
SX2 0.02560 0.02750 0.02310 -0.00260 0.00800 0.00430
SX3 0.03200 0.02390 0.02860 0.00320 0.01150 0.00790
SX4 0.02720 0.03140 0.02990 0.00620 0.01250 -0.00560
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_type_symbol
_atom_site_attached_hydrogens
As1 0.12100 -0.02072 0.76335 0.02366 As 0
As2 0.42374 0.13896 0.85628 0.02327 As 0
As3 0.32096 0.12643 0.17791 0.02311 As 0
As4 0.03926 0.16103 0.71451 0.02499 As 0
SX1 0.34415 -0.00626 0.70090 0.02560 S 0
SX2 0.21431 -0.02341 0.11564 0.02522 S 0
SX3 0.23868 0.22617 0.63965 0.02757 S 0
SX4 0.10680 0.20995 0.05213 0.02857 S 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
;
2023-05-23T09:24:47+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 0004856
