#------------------------------------------------------------------------------
#$Date: 2024-05-09 10:47:05 +0200 (Thu 09 de May de 2024) $
#$Revision: 291792 $
#$URL: svn://www.crystallography.net/cod/cif/9/01/12/9011249.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_9011249
loop_
_publ_author_name
'Marsh, R. E.'
'Herbstein, F. H.'
_publ_section_title
;
 More space-group changes
;
_journal_coden_ASTM              ASBSDK
_journal_issue                   1
_journal_name_full
;
 Acta Crystallographica, Section B: Structural Science
;
_journal_page_first              77
_journal_page_last               88
_journal_paper_doi               10.1107/s0108768187009492
_journal_volume                  44
_journal_year                    1988
_chemical_formula_structural     As2O(SO4)2
_chemical_formula_sum            'As2 O9 S2'
_space_group_IT_number           14
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/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             0009816
_exptl_crystal_density_diffrn    3.236
_cod_original_formula_sum        'As2 S2 O9'
_cod_database_code               9011249
_amcsd_formula_title             As2O(SO4)2
loop_
_space_group_symop_operation_xyz
x,y,z
x,1/2-y,1/2+z
-x,1/2+y,1/2-z
-x,-y,-z
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
As1 0.30120 0.26600 0.03510 0.01590
As2 0.18490 0.12270 0.20690 0.01850
S1 -0.14740 0.22570 0.07110 0.01730
S2 0.27570 0.57400 0.17560 0.02060
O1 0.32550 0.11980 0.12250 0.02090
O2 0.02830 0.24360 0.01700 0.03580
O3 -0.06610 0.12050 0.14720 0.04370
O4 -0.29200 0.09500 0.03120 0.04440
O5 -0.22490 0.41370 0.08840 0.05880
O6 0.28890 0.50890 0.08910 0.03340
O7 0.18550 0.39710 0.22170 0.05390
O8 0.13100 0.72700 0.17430 0.04110
O9 0.47000 0.61980 0.20760 0.07460
loop_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 AMCSD 0009816
