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#$Date: 2016-02-13 21:28:24 +0200 (Sat, 13 Feb 2016) $
#$Revision: 176429 $
#$URL: svn://www.crystallography.net/cod/cif/1/54/16/1541695.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_1541695
loop_
_publ_author_name
'Kiers, C.T.'
'Vos, A.'
_publ_section_title
;
 Cadmium sulfite hydrate 2 Cd S O3 * 3 H2 O
;
_journal_name_full               'Crystal Structure Communications'
_journal_page_first              399
_journal_page_last               403
_journal_volume                  7
_journal_year                    1978
_chemical_formula_sum            'Cd2 H6 O9 S2'
_chemical_name_systematic        '(Cd S O3)2 (H2 O)3'
_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                 103.61
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   12.219
_cell_length_b                   10.574
_cell_length_c                   13.986
_cell_volume                     1756.301
_citation_journal_id_ASTM        CSCMCS
_cod_data_source_file            Kiers_CSCMCS_1978_1368.cif
_cod_data_source_block           H6Cd2O9S2
_cod_original_formula_sum        'H6 Cd2 O9 S2'
_cod_database_code               1541695
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
Cd2 Cd+2 0.2506 0.2844 0.248 1 0.0
S4 S+4 0.5838 0.0424 0.1643 1 0.0
O16 O-2 0.3871 0.7528 0.1277 1 0.0
O2 O-2 0.0481 0.1902 -0.0178 1 0.0
Cd3 Cd+2 0.3732 0.126 0.0118 1 0.0
O10 O-2 0.6158 -0.0956 0.1478 1 0.0
O12 O-2 0.457 0.0373 0.1616 1 0.0
O7 O-2 -0.0154 0.5706 0.1759 1 0.0
O1 O-2 0.1899 0.2226 -0.1069 1 0.0
S1 S+4 0.1156 0.1163 -0.0784 1 0.0
O13 O-2 0.3692 0.1198 0.3046 1 0.0
O18 O-2 0.1683 0.7414 0.1641 1 0.0
O4 O-2 0.3277 0.301 0.1097 1 0.0
O8 O-2 -0.0529 0.4055 0.0581 1 0.0
O11 O-2 0.5822 0.1028 0.0635 1 0.0
O3 O-2 0.2026 0.0385 -0.0037 1 0.0
S2 S+4 0.3964 0.4094 0.0784 1 0.0
O9 O-2 0.1353 0.4269 0.1553 1 0.0
O17 O-2 0.2997 0.6261 -0.1885 1 0.0
Cd1 Cd+2 0.1266 0.3928 -0.0111 1 0.0
O5 O-2 0.457 0.341 0.0098 1 0.0
O14 O-2 0.1309 0.1247 0.1861 1 0.0
O15 O-2 0.1833 0.7976 -0.0622 1 0.0
O6 O-2 0.3048 0.491 0.0119 1 0.0
S3 S+4 0.0103 0.4312 0.1654 1 0.0
Cd4 Cd+2 0.3497 0.6954 -0.0346 1 0.0
