#------------------------------------------------------------------------------
#$Date: 2023-05-23 10:35:25 +0200 (Tue 23 de May de 2023) $
#$Revision: 283960 $
#$URL: svn://www.crystallography.net/cod/cif/9/01/35/9013567.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_9013567
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:
 S1Se0-3
;
_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                 106.531
_cell_angle_gamma                90
_cell_formula_units_Z            16
_cell_length_a                   9.3420
_cell_length_b                   13.5666
_cell_length_c                   6.5961
_cell_volume                     801.430
_database_code_amcsd             0004857
_exptl_crystal_density_diffrn    3.547
_cod_database_code               9013567
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 0.03120 0.02220 0.02360 -0.00410 0.00540 -0.00330
As2 0.02630 0.02360 0.02820 -0.00106 0.00950 0.00150
As3 0.02860 0.02800 0.01900 -0.00135 0.00442 -0.00340
As4 0.02730 0.02850 0.02570 0.00523 0.00400 0.00240
SX1 0.03550 0.02560 0.02620 0.00420 0.01290 -0.00280
SX2 0.03190 0.02640 0.02380 -0.00180 0.00750 0.00400
SX3 0.03840 0.02380 0.02920 0.00310 0.01150 0.00810
SX4 0.03350 0.03120 0.03090 0.00650 0.01140 -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 0.12116 -0.02074 0.76347 0.02617 As 0
As2 0.42373 0.13898 0.85626 0.02567 As 0
As3 0.32093 0.12655 0.17794 0.02568 As 0
As4 0.03945 0.16103 0.71478 0.02791 As 0
SX1 0.34460 -0.00606 0.70110 0.02820 S 0
SX2 0.21424 -0.02336 0.11580 0.02750 S 0
SX3 0.23877 0.22625 0.63960 0.03000 S 0
SX4 0.10681 0.20989 0.05190 0.03140 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
;
2023-05-23T09:24:58+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 0004857
