#------------------------------------------------------------------------------
#$Date: 2024-05-09 11:47:05 +0300 (Thu, 09 May 2024) $
#$Revision: 291792 $
#$URL: file:///home/coder/svn-repositories/cod/cif/9/01/00/9010057.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_9010057
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 = 18 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                 105.55
_cell_angle_gamma                90
_cell_length_a                   9.380
_cell_length_b                   13.569
_cell_length_c                   6.593
_cell_formula_units_Z            16
_cell_volume                     808.424
_database_code_amcsd             0003936
_exptl_crystal_density_diffrn    3.516
_cod_database_code               9010057
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 0.07110 0.05300 0.07250 -0.00810 0.02060 -0.00550
As2 0.05570 0.05670 0.08120 0.00170 0.02720 0.00240
As3 0.05900 0.06470 0.07210 -0.00190 0.02120 -0.00120
As4 0.05800 0.06600 0.08020 0.00260 0.01540 0.00340
S1 0.06620 0.06030 0.08330 0.01130 0.02980 0.00190
S2 0.05460 0.06270 0.09480 0.00020 0.02780 -0.00070
S3 0.07040 0.06700 0.09270 0.00900 0.01650 0.02510
S4 0.07470 0.06270 0.11320 0.01740 0.03440 -0.02060
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
As1 0.12540 -0.02050 0.76600 0.06530
As2 0.42290 0.13920 0.85170 0.06280
As3 0.31970 0.12670 0.17350 0.06460
As4 0.04120 0.15970 0.71510 0.06870
S1 0.34590 -0.00580 0.69940 0.06800
S2 0.21260 -0.02210 0.11230 0.06920
S3 0.23880 0.22480 0.64210 0.07770
S4 0.10790 0.21100 0.04840 0.08180
loop_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 AMCSD 0003936
