#------------------------------------------------------------------------------
#$Date: 2024-05-02 13:48:35 +0300 (Thu, 02 May 2024) $
#$Revision: 291455 $
#$URL: file:///home/coder/svn-repositories/cod/cif/9/00/77/9007743.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/. The original data for this entry
# were provided the American Mineralogist Crystal Structure Database,
# http://rruff.geo.arizona.edu/AMS/amcsd.php
#
# The file may be used within the scientific community so long as
# proper attribution is given to the journal article from which the
# data were obtained.
#
data_9007743
loop_
_publ_author_name
'Gallucci, J. C.'
'Gerkin, R. E.'
_publ_section_title
;
 The structure of hexaaquanickel(II) chlorate
;
_journal_name_full               'Acta Crystallographica, Section C'
_journal_page_first              350
_journal_page_last               354
_journal_paper_doi               10.1107/S0108270189006943
_journal_volume                  46
_journal_year                    1990
_chemical_formula_structural     Ni(H2O)6(ClO3)2
_chemical_formula_sum            'Cl2 H12 Ni O12'
_space_group_IT_number           205
_symmetry_space_group_name_Hall  '-P 2ac 2ab 3'
_symmetry_space_group_name_H-M   'P a -3'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_length_a                   10.3159
_cell_length_b                   10.3159
_cell_length_c                   10.3159
_cell_formula_units_Z            4
_cell_volume                     1097.795
_database_code_amcsd             0010103
_exptl_crystal_density_diffrn    2.019
_cod_original_sg_symbol_H-M      'P a 3'
_cod_original_formula_sum        'Ni Cl2 O12 H12'
_cod_database_code               9007743
_amcsd_formula_title             Ni(H2O)6(ClO3)2
loop_
_space_group_symop_operation_xyz
x,y,z
1/2+z,x,1/2-y
z,1/2-x,1/2+y
1/2-z,1/2+x,y
-z,-x,-y
1/2+y,1/2-z,-x
1/2-y,-z,1/2+x
-y,1/2+z,1/2-x
y,z,x
x,1/2-y,1/2+z
1/2-x,1/2+y,z
1/2+x,y,1/2-z
-x,-y,-z
1/2-z,-x,1/2+y
-z,1/2+x,1/2-y
1/2+z,1/2-x,-y
z,x,y
1/2-y,1/2+z,x
1/2+y,z,1/2-x
y,1/2-z,1/2+x
-y,-z,-x
-x,1/2+y,1/2-z
1/2+x,1/2-y,-z
1/2-x,-y,1/2+z
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
Ni 0.00000 0.00000 0.00000 0.02292
Cl 0.25378 0.25378 0.25378 0.02672
O1 0.16904 0.67007 0.16536 0.03635
O2 0.02884 -0.02775 0.19505 0.03179
H1 0.05310 0.03430 0.23380 0.06333
H2 -0.03430 -0.04890 0.22810 0.04686
loop_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 AMCSD 0010103
