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#$Date: 2013-03-28 18:17:04 +0200 (Thu, 28 Mar 2013) $
#$Revision: 77586 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/01/11/1011189.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_1011189
loop_
_publ_author_name
'Beevers, C. A.'
'Lipson, H.'
_publ_section_title
;
 The crystal structure of nickel sulphate hexahydrate NiSO4 * 6H2O
 Locality: synthetic
;
_journal_name_full               'Zeitschrift fur Kristallographie'
_journal_page_first              123
_journal_page_last               135
_journal_volume                  83
_journal_year                    1932
_chemical_compound_source        'synthetic by slow evaporation at RT'
_chemical_formula_structural     'Ni (S O4) (H2 O)6'
_chemical_formula_sum            'H12 Ni O10 S'
_chemical_name_mineral           Retgersite
_chemical_name_systematic        'Nickel sulfate(VI) hexahydrate'
_symmetry_cell_setting           tetragonal
_symmetry_Int_Tables_number      92
_symmetry_space_group_name_H-M   'P 41 21 2'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   6.8
_cell_length_b                   6.8
_cell_length_c                   18.29999
_cell_volume                     846.2
_exptl_crystal_density_meas      2.07
_cod_database_code               1011189
_amcsd_database_code             AMCSD#0010187
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
-x,-y,1/2+z
1/2-y,1/2+x,1/4+z
1/2+y,1/2-x,3/4+z
y,x,-z
-y,-x,1/2-z
1/2-x,1/2+y,1/4-z
1/2+x,1/2-y,3/4-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
Ni1 Ni2+ 4 a 0.71 0.71 0. 1. 0 d
S1 S6+ 4 a 0.21 0.21 0. 1. 0 d
O1 O2- 8 b 0.12 0.12 0.068 1. 0 d
O2 O2- 8 b 0.43 0.17 0. 1. 0 d
O3 O2- 8 b 0.67 0.45 0.054 1. 2 d
O4 O2- 8 b 0.97 0.75 0.054 1. 2 d
O5 O2- 8 b 0.56 0.86 0.077 1. 2 d
H1 H1+ 8 b -1. -1. -1. 6. 0 dum
loop_
_atom_type_symbol
_atom_type_oxidation_number
Ni2+ 2.000
S6+ 6.000
O2- -2.000
H1+ 1.000