data_Ba2Ni
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.95
_cell_length_b   6.95
_cell_length_c   6.95
_cell_angle_alpha   104.64
_cell_angle_beta   104.64
_cell_angle_gamma   119.63
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Ba2Ni
_chemical_formula_sum   'Ba4 Ni2'
_cell_volume   251.75
_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  0.36  0.89  0.0  1.0
  Ba  Ba1  1  0.89  0.36  0.49  1.0
  Ba  Ba2  1  0.6  0.36  0.0  1.0
  Ba  Ba3  1  0.64  0.89  0.49  1.0
  Ni  Ni4  1  0.0  0.0  0.24  1.0
  Ni  Ni5  1  0.0  0.0  0.75  1.0

data_Ba2Ni
_symmetry_space_group_name_H-M   P1
_cell_length_a   6.95
_cell_length_b   6.95
_cell_length_c   6.95
_cell_angle_alpha   104.64
_cell_angle_beta   104.64
_cell_angle_gamma   119.63
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Ba2Ni
_chemical_formula_sum   'Ba4 Ni2'
_cell_volume   251.75
_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  0.36  0.89  -0.0  1.0
  Ba  Ba1  1  0.6  0.36  -0.0  1.0
  Ba  Ba2  1  0.64  0.89  0.49  1.0
  Ba  Ba3  1  0.89  0.36  0.49  1.0
  Ni  Ni4  1  0.0  0.0  0.24  1.0
  Ni  Ni5  1  0.0  0.0  0.75  1.0

Ba Ba Ba Ba Ni Ni
Ba2Ni crystallizes in the triclinic P1 space group. There are four inequivalent Ba sites. In the first Ba site, Ba(1) is bonded in a 2-coordinate geometry to one Ni(2) and two equivalent Ni(1) atoms. The Ba(1)-Ni(2) bond length is 3.19 Å. There is one shorter (3.57 Å) and one longer (3.94 Å) Ba(1)-Ni(1) bond length. In the second Ba site, Ba(2) is bonded in a 1-coordinate geometry to one Ni(1) atom. The Ba(2)-Ni(1) bond length is 3.19 Å. In the third Ba site, Ba(3) is bonded in a 2-coordinate geometry to one Ni(1) and one Ni(2) atom. The Ba(3)-Ni(1) bond length is 3.48 Å. The Ba(3)-Ni(2) bond length is 3.24 Å. In the fourth Ba site, Ba(4) is bonded in a distorted single-bond geometry to one Ni(1) and one Ni(2) atom. The Ba(4)-Ni(1) bond length is 3.29 Å. The Ba(4)-Ni(2) bond length is 2.25 Å. There are two inequivalent Ni sites. In the first Ni site, Ni(1) is bonded in a 5-coordinate geometry to one Ba(2), one Ba(3), one Ba(4), and two equivalent Ba(1) atoms. In the second Ni site, Ni(2) is bonded in a distorted single-bond geometry to one Ba(1), one Ba(3), and one Ba(4) atom.