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#$Date: 2016-09-18 20:34:50 +0300 (Sun, 18 Sep 2016) $
#$Revision: 186638 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/52/77/1527766.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_1527766
loop_
_publ_author_name
'Maroy, K.'
_publ_section_title
;
 The Crystal Structure of Barium Selenopentationate Trihydrate
;
_journal_name_full
'Acta Chemica Scandinavica (1-27,1973-42,1988)'
_journal_page_first              45
_journal_page_last               58
_journal_volume                  26
_journal_year                    1972
_chemical_formula_sum            'Ba H5.08 O8.54 S4 Se'
_chemical_name_systematic        'Ba Se (S2 O3)2 (H2 O)2.54'
_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                 110.85
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   10.502
_cell_length_b                   4.992
_cell_length_c                   23.987
_cell_volume                     1175.192
_citation_journal_id_ASTM        ACSAA4
_cod_data_source_file            Maroy_ACSAA4_1972_963.cif
_cod_data_source_block           H5.08Ba1O8.54S4Se1
_cod_original_cell_volume        1175.193
_cod_original_formula_sum        'H5.08 Ba1 O8.54 S4 Se1'
_cod_database_code               1527766
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
-x,y+1/2,-z+1/2
-x,-y,-z
x,-y-1/2,z-1/2
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
_atom_site_U_iso_or_equiv
_atom_site_attached_hydrogens
S1 S+6 -0.40889 0.69509 0.09452 1 0.0 0
Se1 Se -0.10094 0.44414 0.17764 1 0.0 0
O8 O-2 -0.36479 0.6973 -0.17284 1 0.0 2
S2 S-1 -0.26049 0.71687 0.18077 1 0.0 0
Ba1 Ba+2 -0.29273 0.77286 -0.04977 1 0.0 0
O9 O-2 -0.5897 0.7251 -0.26657 0.54 0.0 2
O1 O-2 -0.43461 0.41562 0.08077 1 0.0 0
O7 O-2 -0.2468 0.28487 0.01497 1 0.0 2
O5 O-2 0.18262 0.81348 0.09402 1 0.0 0
O2 O-2 -0.52114 0.82955 0.10513 1 0.0 0
O3 O-2 -0.35852 0.83126 0.05363 1 0.0 0
O4 O-2 0.05315 0.40669 0.07285 1 0.0 0
O6 O-2 -0.06528 0.82741 0.05136 1 0.0 0
S3 S-1 0.06295 0.70869 0.17635 1 0.0 0
S4 S+6 0.05472 0.68511 0.088 1 0.0 0
