#------------------------------------------------------------------------------
#$Date: 2023-05-23 11:35:25 +0300 (Tue, 23 May 2023) $
#$Revision: 283960 $
#$URL: file:///home/coder/svn-repositories/cod/cif/9/01/35/9013568.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_9013568
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:
 S1Se0-4
;
_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                 106.500
_cell_angle_gamma                90
_cell_formula_units_Z            16
_cell_length_a                   9.3389
_cell_length_b                   13.5871
_cell_length_c                   6.5981
_cell_volume                     802.746
_database_code_amcsd             0004858
_exptl_crystal_density_diffrn    3.541
_cod_database_code               9013568
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 0.02580 0.02250 0.02440 -0.00370 0.00460 -0.00300
As2 0.02100 0.02360 0.02950 -0.00100 0.00870 0.00150
As3 0.02310 0.02730 0.02070 -0.00120 0.00380 -0.00340
As4 0.02200 0.02700 0.02750 0.00540 0.00260 0.00200
SX1 0.03070 0.02510 0.02700 0.00330 0.01200 -0.00290
SX2 0.02780 0.02570 0.02450 -0.00250 0.00730 0.00410
SX3 0.03280 0.02480 0.03080 0.00320 0.01030 0.00860
SX4 0.02900 0.03180 0.03380 0.00600 0.01260 -0.00570
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 0.12097 -0.02074 0.76336 0.02475 As 0
As2 0.42379 0.13895 0.85640 0.02436 As 0
As3 0.32100 0.12646 0.17807 0.02420 As 0
As4 0.03937 0.16109 0.71454 0.02637 As 0
SX1 0.34449 -0.00622 0.70100 0.02690 S 0
SX2 0.21412 -0.02339 0.11560 0.02600 S 0
SX3 0.23878 0.22609 0.63950 0.02930 S 0
SX4 0.10658 0.20990 0.05220 0.03080 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
;
2023-05-23T09:24:57+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 0004858
