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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/1/52/59/1525973.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_1525973
loop_
_publ_author_name
'Elemans, J.B.A.A.'
'van Laar, B.'
'Loopstra, B.O.'
_publ_section_title
;
 The crystallographic and magnetic structure of Ni (I O3)2 (H2 O)2
;
_journal_name_full               'Physica (Utrecht) (18,1952-78,1974)'
_journal_page_first              215
_journal_page_last               220
_journal_volume                  57
_journal_year                    1972
_chemical_formula_sum            'D4 I2 Ni O8'
_chemical_name_systematic        'Ni (I O3)2 (D2 O)2'
_space_group_IT_number           61
_symmetry_space_group_name_Hall  '-P 2ac 2ab'
_symmetry_space_group_name_H-M   'P b c a'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   9.158
_cell_length_b                   12.206
_cell_length_c                   6.584
_cell_volume                     735.976
_citation_journal_id_ASTM        PHYSAG
_cod_data_source_file            Elemans_PHYSAG_1972_496.cif
_cod_data_source_block           D4I2Ni1O8
_cod_original_cell_volume        735.9763
_cod_original_formula_sum        'D4 I2 Ni1 O8'
_cod_database_code               1525973
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
-x+1/2,-y,z+1/2
x+1/2,-y+1/2,-z
-x,y+1/2,-z+1/2
-x,-y,-z
x-1/2,y,-z-1/2
-x-1/2,y-1/2,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
O2 O-2 0.281 0.046 0.443 1 0.0
Ni1 Ni+2 0 0 0 1 0.0
I1 I+5 0.268 0.134 0.213 1 0.0
D1 D+1 0.095 0.145 0.757 1 0.0
D2 D+1 0.926 0.149 0.731 1 0.0
O3 O-2 0.28 0.272 0.325 1 0.0
O1 O-2 0.077 0.129 0.194 1 0.0
O4 O-2 0.011 0.101 0.737 1 0.0
