#------------------------------------------------------------------------------
#$Date: 2016-02-14 16:26:36 +0200 (Sun, 14 Feb 2016) $
#$Revision: 176435 $
#$URL: svn://www.crystallography.net/cod/cif/1/01/05/1010534.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_1010534
loop_
_publ_author_name
'Lipson, H'
_publ_section_title
;
The Crystal Structure of (Cd S O₄)₃ (H₂ O)₈
;
_journal_coden_ASTM              PRLAAZ
_journal_name_full
;
Proceedings of the Royal Society of London, Series A: Mathematical and
Physical Sciences (76,1906-)
;
_journal_page_first              462
_journal_page_last               470
_journal_paper_doi               10.1098/rspa.1936.0161
_journal_volume                  156
_journal_year                    1936
_chemical_formula_structural     'Cd S O4 (H2 O)2.667'
_chemical_formula_sum            'Cd H5.334 O6.667 S'
_chemical_name_systematic        'Cadmium sulfate 2.66-hydrate'
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_Int_Tables_number      15
_symmetry_space_group_name_Hall  '-I 2ya'
_symmetry_space_group_name_H-M   'I 1 2/a 1'
_cell_angle_alpha                90
_cell_angle_beta                 117.27(8)
_cell_angle_gamma                90
_cell_formula_units_Z            12
_cell_length_a                   9.44(1)
_cell_length_b                   11.87(1)
_cell_length_c                   16.49(2)
_cell_volume                     1642.4
_cod_original_formula_sum        'H5.334 Cd O6.667 S'
_cod_database_code               1010534
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
1/2-x,y,-z
-x,-y,-z
1/2+x,-y,z
1/2+x,1/2+y,1/2+z
-x,1/2+y,1/2-z
1/2-x,1/2-y,1/2-z
x,1/2-y,1/2+z
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_symmetry_multiplicity
_atom_site_Wyckoff_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
_atom_site_attached_hydrogens
_atom_site_calc_flag
Cd1 Cd2+ 4 e 0.25 0.05 0. 1. 0 d
Cd2 Cd2+ 8 f 0.12 0.405 0.155 1. 0 d
S1 S6+ 4 e 0.25 0.5 0. 1. 0 d
O1 O2- 8 f 0.39 0.58 0.02 1. 0 d
O2 O2- 8 f 0.29 0.42 0.08 1. 0 d
S2 S6+ 8 f 0.08 0.12 0.13 1. 0 d
O3 O2- 8 f 0.17 0.03 0.11 1. 0 d
O4 O2- 8 f 0.09 0.23 0.09 1. 0 d
O5 O2- 8 f -0.1 0.08 0.09 1. 0 d
O6 O2- 8 f 0.15 0.13 0.23 1. 0 d
O7 O2- 8 f 0.41 0.19 0.1 1. 2 d
O8 O2- 8 f 0.61 0.39 0.21 1. 2 d
O9 O2- 8 f 0.49 0.58 0.23 1. 2 d
O10 O2- 8 f 0.69 0.24 0.11 1. 2 d
H1 H1+ 8 f -1. -1. -1. 8. 0 dum
loop_
_atom_type_symbol
_atom_type_oxidation_number
Cd2+ 2.000
S6+ 6.000
O2- -2.000
H1+ 1.000
