#------------------------------------------------------------------------------
#$Date: 2024-05-09 11:47:05 +0300 (Thu, 09 May 2024) $
#$Revision: 291792 $
#$URL: file:///home/coder/svn-repositories/cod/cif/9/01/00/9010058.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_9010058
loop_
_publ_author_name
'Kyono, A.'
'Kimata, M.'
'Hatta, T.'
_publ_section_title
;Light-induced degradation dynamics in realgar: in situ structural
 investigation using single crystal X-ray diffraction and X-ray photoelectron
 spectroscopy Sample: Getchell mine, Nevada; t = 24 hours Note: space group
 corrected
;
_journal_name_full               'American Mineralogist'
_journal_page_first              1563
_journal_page_last               1570
_journal_paper_doi               10.2138/am.2005.1785
_journal_volume                  90
_journal_year                    2005
_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                 105.36
_cell_angle_gamma                90
_cell_length_a                   9.385
_cell_length_b                   13.570
_cell_length_c                   6.600
_cell_formula_units_Z            16
_cell_volume                     810.516
_database_code_amcsd             0003937
_exptl_crystal_density_diffrn    3.507
_cod_database_code               9010058
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 0.08840 0.06450 0.07320 0.00100 0.01800 -0.00360
As2 0.07850 0.05320 0.07500 0.00500 0.02880 0.00320
As3 0.06290 0.06480 0.05440 0.00450 0.01490 -0.00750
As4 0.07490 0.08410 0.08250 0.00750 0.02600 0.00310
S1 0.08800 0.04080 0.07880 -0.03680 0.02820 0.00230
S2 0.14010 0.05500 0.07170 0.04340 0.03710 0.01240
S3 0.08650 0.05410 0.07000 -0.00480 0.01890 -0.00830
S4 0.09420 0.07640 0.06850 -0.00180 0.02360 0.00270
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
As1 0.12520 -0.02070 0.76170 0.07600
As2 0.42480 0.13900 0.85020 0.06730
As3 0.32110 0.12750 0.17140 0.06080
As4 0.03790 0.15940 0.71470 0.07950
S1 0.34650 -0.00720 0.70440 0.06800
S2 0.21310 -0.02460 0.11260 0.08720
S3 0.24160 0.22630 0.64390 0.07060
S4 0.10810 0.21210 0.03420 0.07930
loop_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 AMCSD 0003937
