#------------------------------------------------------------------------------
#$Date: 2015-01-27 21:58:39 +0200 (Tue, 27 Jan 2015) $
#$Revision: 130149 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/01/03/1010320.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_1010320
loop_
_publ_author_name
'Brasseur, H'
'de Rassenfosse, A'
_publ_section_title
;
Structure cristalline des cyanures doubles de baryum a base de platine,
de palladium et de nickel
;
_journal_coden_ASTM              BSFMAU
_journal_name_full
;
Bulletin de la Societe Francaise de Mineralogie (-71,1948)
;
_journal_page_first              129
_journal_page_last               136
_journal_volume                  61
_journal_year                    1938
_chemical_formula_structural     'Ba Ni (C N)4 (H2 O)4'
_chemical_formula_sum            'Ba H8 N4 Ni O4'
_chemical_name_systematic        'Barium tetracyanoniccolate tetrahydrate'
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_Int_Tables_number      15
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_cell_angle_alpha                90
_cell_angle_beta                 104.83
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   11.71
_cell_length_b                   13.48
_cell_length_c                   6.63
_cell_volume                     1011.7
_[local]_cod_chemical_formula_sum_orig 'H8 Ba N4 Ni O4'
_cod_database_code               1010320
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
-x,y,1/2-z
-x,-y,-z
x,-y,1/2+z
1/2+x,1/2+y,z
1/2-x,1/2+y,1/2-z
1/2-x,1/2-y,-z
1/2+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
Ba1 Ba2+ 4 e 0. 0.367 0.25 1. 0 d
Ni1 Ni2+ 4 a 0. 0. 0. 1. 0 d
C1 C2+ 8 f 0.093 0.178 0.544 1. 0 d
C2 C2+ 8 f 0.213 0.078 0.094 1. 0 d
O1 O2- 8 f 0.146 0.308 0.988 1. 2 d
O2 O2- 8 f 0.442 0.058 0.837 1. 2 d
H1 H1+ 8 f -1. -1. -1. 4. 0 dum
N1 N3- 8 f -1. -1. -1. 2. 0 dum
loop_
_atom_type_symbol
_atom_type_oxidation_number
Ba2+ 2.000
Ni2+ 2.000
C2+ 2.000
O2- -2.000
H1+ 1.000
N3- -3.000