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#$Date: 2016-09-18 20:34:50 +0300 (Sun, 18 Sep 2016) $
#$Revision: 186638 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/52/77/1527717.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_1527717
loop_
_publ_author_name
'Larsen, F.K.'
'Hazell, R.G.'
'Rasmussen, S.E.'
_publ_section_title
;
 The crystal structure of barium tetracyanonickelate(II) tetrahydrate
;
_journal_name_full
'Acta Chemica Scandinavica (1-27,1973-42,1988)'
_journal_page_first              61
_journal_page_last               69
_journal_volume                  23
_journal_year                    1969
_chemical_formula_sum            'C4 H8 Ba N4 Ni O4'
_chemical_name_systematic        'Ba Ni (C N)4 (H2 O)4'
_space_group_IT_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                 107.9
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   12.076
_cell_length_b                   13.61
_cell_length_c                   6.728
_cell_volume                     1052.250
_citation_journal_id_ASTM        ACSAA4
_cod_data_source_file            Larsen_ACSAA4_1969_1172.cif
_cod_data_source_block           C4H8Ba1N4Ni1O4
_cod_original_cell_volume        1052.25
_cod_original_formula_sum        'C4 H8 Ba1 N4 Ni1 O4'
_cod_database_code               1527717
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
-x,y,-z+1/2
-x,-y,-z
x,-y,z-1/2
x+1/2,y+1/2,z
-x+1/2,y+1/2,-z+1/2
-x+1/2,-y+1/2,-z
x+1/2,-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
_atom_site_attached_hydrogens
O2 O-2 0.4018 0.0551 0.0562 1 0.0 2
N2 N-3 0.2393 -0.0924 0.1439 1 0.0 0
C1 C+2 0.0641 0.125 0.0557 1 0.0 0
Ni1 Ni+2 0 0 0 1 0.0 0
N1 N-3 0.0997 0.2032 0.0914 1 0.0 0
C2 C+2 0.1475 -0.0563 0.0905 1 0.0 0
Ba1 Ba+2 0 0.37049 0.25 1 0.0 0
O1 O-2 0.3588 0.1896 0.3431 1 0.0 2
