data_Ba3Ni
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   12.66
_cell_length_b   12.66
_cell_length_c   12.66
_cell_angle_alpha   154.33
_cell_angle_beta   154.33
_cell_angle_gamma   36.62
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Ba3Ni
_chemical_formula_sum   'Ba6 Ni2'
_cell_volume   380.21
_cell_formula_units_Z   2
loop_
 _symmetry_equiv_pos_site_id
 _symmetry_equiv_pos_as_xyz
  1  'x, y, z'
loop_
 _atom_site_type_symbol
 _atom_site_label
 _atom_site_symmetry_multiplicity
 _atom_site_fract_x
 _atom_site_fract_y
 _atom_site_fract_z
 _atom_site_occupancy
  Ba  Ba0  1  0.0  0.81  0.0  1.0
  Ba  Ba1  1  0.81  0.0  0.0  1.0
  Ba  Ba2  1  0.81  0.0  0.01  1.0
  Ba  Ba3  1  0.0  0.81  0.01  1.0
  Ba  Ba4  1  0.0  0.0  0.04  1.0
  Ba  Ba5  1  0.0  0.0  0.0  1.0
  Ni  Ni6  1  0.0  0.0  0.02  1.0
  Ni  Ni7  1  0.0  0.0  0.01  1.0

data_Ba3Ni
_symmetry_space_group_name_H-M   Cm
_cell_length_a   7.95
_cell_length_b   7.95
_cell_length_c   12.66
_cell_angle_alpha   90.0
_cell_angle_beta   108.31
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   8
_chemical_formula_structural   Ba3Ni
_chemical_formula_sum   'Ba12 Ni4'
_cell_volume   760.42
_cell_formula_units_Z   4
loop_
 _symmetry_equiv_pos_site_id
 _symmetry_equiv_pos_as_xyz
  1  'x, y, z'
  2  'x, -y, z'
  3  'x+1/2, y+1/2, z'
  4  'x+1/2, -y+1/2, z'
loop_
 _atom_site_type_symbol
 _atom_site_label
 _atom_site_symmetry_multiplicity
 _atom_site_fract_x
 _atom_site_fract_y
 _atom_site_fract_z
 _atom_site_occupancy
  Ba  Ba0  4  0.09  0.91  0.19  1.0
  Ba  Ba1  4  0.1  0.09  0.2  1.0
  Ba  Ba2  2  0.0  0.0  0.0  1.0
  Ba  Ba3  2  0.04  0.0  0.04  1.0
  Ni  Ni4  2  0.01  0.0  0.01  1.0
  Ni  Ni5  2  0.02  0.0  0.02  1.0

Ba Ba Ba Ba Ba Ba Ni Ni
(Ba)2BaNi crystallizes in the monoclinic Cm space group. The structure is zero-dimensional and consists of four Ba clusters and two BaNi clusters. In each Ba cluster, there are two inequivalent Ba sites. In the first Ba site, Ba(1) is bonded in a single-bond geometry to one Ba(2) atom. The Ba(1)-Ba(2) bond length is 0.11 Å. In the second Ba site, Ba(2) is bonded in a single-bond geometry to one Ba(1) atom. In each BaNi cluster, there are two inequivalent Ba sites. In the first Ba site, Ba(3) is bonded in a single-bond geometry to one Ni(1) atom. The Ba(3)-Ni(1) bond length is 0.16 Å. In the second Ba site, Ba(4) is bonded in a single-bond geometry to one Ni(2) atom. The Ba(4)-Ni(2) bond length is 0.16 Å. There are two inequivalent Ni sites. In the first Ni site, Ni(2) is bonded in a distorted linear geometry to one Ba(4) and one Ni(1) atom. The Ni(2)-Ni(1) bond length is 0.12 Å. In the second Ni site, Ni(1) is bonded in a distorted single-bond geometry to one Ba(3) and one Ni(2) atom.