#------------------------------------------------------------------------------
#$Date: 2024-05-09 11:47:05 +0300 (Thu, 09 May 2024) $
#$Revision: 291792 $
#$URL: file:///home/coder/svn-repositories/cod/cif/9/01/12/9011235.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_9011235
loop_
_publ_author_name
'Mercier, R.'
'Douglade, J.'
_publ_section_title
;
 Structure cristalline d'un oxysulfate d'arsenic(III) As2O(SO4)2
 (ou As2O3*(SO3)2)
 Note: AnisoB's from ICSD
;
_journal_name_full               'Acta Crystallographica, Section B'
_journal_page_first              1731
_journal_page_last               1735
_journal_paper_doi               10.1107/S0567740882007055
_journal_volume                  38
_journal_year                    1982
_chemical_formula_structural     As2O(SO4)2
_chemical_formula_sum            'As2 O9 S2'
_space_group_IT_number           7
_symmetry_space_group_name_Hall  'P -2yc'
_symmetry_space_group_name_H-M   'P 1 c 1'
_cell_angle_alpha                90
_cell_angle_beta                 94.34
_cell_angle_gamma                90
_cell_length_a                   6.650
_cell_length_b                   6.671
_cell_length_c                   16.612
_cell_formula_units_Z            4
_cell_volume                     734.831
_database_code_amcsd             0009768
_exptl_crystal_density_diffrn    3.236
_cod_original_formula_sum        'As2 S2 O9'
_cod_database_code               9011235
_amcsd_formula_title             As2O(SO4)2
loop_
_space_group_symop_operation_xyz
x,y,z
x,-y,1/2+z
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
As1 0.00000 0.01590 0.00000 0.01203
As2 -0.12770 -0.13570 0.16700 0.01368
As3 0.50300 0.38090 0.25350 0.01229
As4 0.39740 0.51580 0.42980 0.01241
S1 -0.44720 -0.02460 0.03190 0.01684
S2 -0.02880 0.32600 0.13900 0.01925
S3 0.84610 0.47600 0.39020 0.01406
S4 0.41900 0.82130 0.28760 0.01710
O1 0.03900 -0.12240 0.08720 0.00988
O2 0.38100 0.36480 0.34130 0.01241
O11 -0.27940 0.01940 -0.01940 0.03458
O12 -0.36450 -0.10080 0.11770 0.05345
O13 -0.58170 -0.17530 -0.00200 0.04623
O14 -0.51140 0.17490 0.04990 0.01684
O21 -0.01220 0.26130 0.05300 0.01646
O22 -0.08930 0.14820 0.19160 0.03116
O23 -0.20580 0.46330 0.13850 0.06219
O24 0.16760 0.34160 0.17130 0.05079
O31 0.76130 0.35690 0.32030 0.01431
O32 0.66740 0.47410 0.44660 0.01330
O33 0.99690 0.35800 0.43210 0.02229
O34 0.94680 0.64860 0.37240 0.06269
O41 0.54060 0.64740 0.24700 0.02090
O42 0.41340 0.75710 0.37370 0.03926
O43 0.55440 0.98330 0.28810 0.01355
O44 0.23160 0.89760 0.25510 0.06307
loop_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 AMCSD 0009768
