#------------------------------------------------------------------------------
#$Date: 2024-05-09 10:47:05 +0200 (Thu 09 de May de 2024) $
#$Revision: 291792 $
#$URL: svn://www.crystallography.net/cod/cif/9/01/12/9011231.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_9011231
loop_
_publ_author_name
'Mercier, R.'
'Douglade, J.'
_publ_section_title
;
 Affinement de la structure avec tunnels de paires E dans un oxysulfate
 d'arsenic: (As2O2)(SO4)
;
_journal_name_full               'Acta Crystallographica, Section B'
_journal_page_first              896
_journal_page_last               898
_journal_paper_doi               10.1107/S0567740882004324
_journal_volume                  38
_journal_year                    1982
_chemical_formula_structural     (As2O2)(SO4)
_chemical_formula_sum            'As2 O6 S'
_space_group_IT_number           18
_symmetry_space_group_name_Hall  'P 2 2ab'
_symmetry_space_group_name_H-M   'P 21 21 2'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_length_a                   4.628
_cell_length_b                   11.497
_cell_length_c                   4.776
_cell_formula_units_Z            2
_cell_volume                     254.122
_database_code_amcsd             0009756
_exptl_crystal_density_diffrn    3.632
_cod_original_formula_sum        'As2 S O6'
_cod_database_code               9011231
_amcsd_formula_title             (As2O2)(SO4)
loop_
_space_group_symop_operation_xyz
x,y,z
1/2-x,1/2+y,-z
1/2+x,1/2-y,-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
As 0.00970 0.01060 0.01390 0.00230 -0.00170 0.00010
S 0.01640 0.00730 0.01710 0.00000 0.00000 0.00040
O1 0.00960 0.01520 0.01680 0.00220 0.00010 -0.00260
O2 0.01340 0.00980 0.03910 -0.00740 -0.00870 0.00070
O3 0.04090 0.01780 0.02000 0.00660 -0.00600 0.00400
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
As 0.26250 0.19170 0.17890 0.01153
S 0.00000 0.00000 -0.20350 0.01381
O1 0.40720 0.26090 -0.12340 0.01406
O2 0.22840 0.04710 -0.00690 0.02102
O3 -0.12810 0.09210 -0.36620 0.02647
loop_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 AMCSD 0009756
