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#$Date: 2016-02-13 20:28:24 +0100 (Sat 13 de Feb de 2016) $
#$Revision: 176429 $
#$URL: svn://www.crystallography.net/cod/cif/1/52/39/1523950.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_1523950
loop_
_publ_author_name
'Abrahams, S.C.'
'Verschoor, G.C.'
'Bernstein, J.L.'
'Elemans, J.B.A.A.'
_publ_section_title
;
 Paramagnetic Ni (I O3)2 * 2(H2 O). Crystal structure of the
 transition-metal iodates. I
;
_journal_name_full               'Journal of Chemical Physics'
_journal_page_first              2007
_journal_page_last               2018
_journal_volume                  59
_journal_year                    1973
_chemical_formula_sum            'H4 I2 Ni O8'
_chemical_name_systematic        'Ni (I O3)2 (H2 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                   9.14986
_cell_length_b                   12.209
_cell_length_c                   6.58353
_cell_volume                     735.450
_citation_journal_id_ASTM        JCPSA6
_cod_data_source_file            Abrahams_JCPSA6_1973_673.cif
_cod_data_source_block           H4I2Ni1O8
_cod_original_cell_volume        735.4504
_cod_original_formula_sum        'H4 I2 Ni1 O8'
_cod_database_code               1523950
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
O3 O-2 0.0764 0.1232 0.1879 1 0.0
H1 H+1 0.588 0.374 0.24 1 0.0
I1 I+5 0.27119 0.1345 0.22093 1 0.0
H2 H+1 0.449 0.367 0.217 1 0.0
O4 O-2 0.5157 0.3988 0.2522 1 0.0
Ni1 Ni+2 0 0 0 1 0.0
O1 O-2 0.2911 0.0488 0.4446 1 0.0
O2 O-2 0.2744 0.2695 0.3375 1 0.0
