data_1010320
_chemical_name_systematic          'Barium tetracyanoniccolate tetrahydrate'
_chemical_formula_structural       'Ba Ni (C N)4 (H2 O)4'
_chemical_formula_sum              'H8 Ba N4 Ni O4'
_publ_section_title
;
Structure cristalline des cyanures doubles de baryum a base de platine,
de palladium et de nickel
;
loop_
_publ_author_name
  'Brasseur, H'
  'de=Rassenfosse, A'
_journal_name_full
;
Bulletin de la Societe Francaise de Mineralogie (-71,1948)
;
_journal_coden_ASTM                BSFMAU
_journal_volume                    61
_journal_year                      1938
_journal_page_first                129
_journal_page_last                 136
_cell_length_a                     11.71
_cell_length_b                     13.48
_cell_length_c                     6.63
_cell_angle_alpha                  90
_cell_angle_beta                   104.83
_cell_angle_gamma                  90
_cell_volume                       1011.7
_cell_formula_units_Z              4
_symmetry_space_group_name_H-M     'C 1 2/c 1'
_symmetry_Int_Tables_number        15
_symmetry_cell_setting             monoclinic
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_type_symbol
_atom_type_oxidation_number
  Ba2+   2.000
  Ni2+   2.000
  C2+    2.000
  O2-   -2.000
  H1+    1.000
  N3-   -3.000
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