#------------------------------------------------------------------------------
#$Date: 2024-05-06 08:39:41 +0100 (Mon, 06 May 2024) $
#$Revision: 291735 $
#$URL: svn://www.crystallography.net/cod/cif/9/00/96/9009691.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_9009691
loop_
_publ_author_name
'Pertlik, F.'
_publ_section_title
;
 Die kristallstruktur der monoklinen form von As2O3 (Claudetit II)
;
_journal_name_full               'Monatshefte fur Chemie'
_journal_page_first              755
_journal_page_last               762
_journal_paper_doi               10.1007/BF00902181
_journal_volume                  106
_journal_year                    1975
_chemical_compound_source        Synthetic
_chemical_formula_sum            'As2 O3'
_chemical_name_mineral           'Claudetite II'
_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                 78.3
_cell_angle_gamma                90
_cell_length_a                   7.990
_cell_length_b                   4.645
_cell_length_c                   9.115
_cell_formula_units_Z            4
_cell_volume                     331.261
_database_code_amcsd             0014662
_exptl_crystal_density_diffrn    3.967
_cod_database_code               9009691
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 0.01240 0.01148 0.01735 0.00313 -0.00106 -0.00105
As2 0.01116 0.01377 0.01534 -0.00037 -0.00071 0.00189
O1 0.01240 0.01312 0.04843 0.00736 0.00354 0.02100
O2 0.04962 0.01202 0.03229 0.02025 0.00354 -0.00840
O3 0.01240 0.03607 0.01614 0.00552 -0.00354 0.00630
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
As1 0.61630 0.83110 0.30130
As2 0.18410 0.29200 0.37170
O1 0.67700 0.45900 0.29100
O2 0.23800 0.14000 0.18400
O3 0.96600 0.34900 0.36700
loop_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 AMCSD 0014662