data_BaNi3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.1
_cell_length_b   3.21
_cell_length_c   6.91
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   BaNi3
_chemical_formula_sum   'Ba1 Ni3'
_cell_volume   68.81
_cell_formula_units_Z   1
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  0.0  0.46  1.0
  Ni  Ni1  1  0.55  0.61  0.14  1.0
  Ni  Ni2  1  0.0  0.0  0.0  1.0
  Ni  Ni3  1  0.55  0.61  0.77  1.0

data_BaNi3
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.1
_cell_length_b   3.21
_cell_length_c   6.91
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   BaNi3
_chemical_formula_sum   'Ba1 Ni3'
_cell_volume   68.81
_cell_formula_units_Z   1
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  0.0  0.46  1.0
  Ni  Ni1  1  0.0  0.0  0.0  1.0
  Ni  Ni2  1  0.55  0.61  0.14  1.0
  Ni  Ni3  1  0.55  0.61  0.77  1.0

Ba Ni Ni Ni
BaNi3 crystallizes in the triclinic P1 space group. Ba(1) is bonded in a 13-coordinate geometry to four equivalent Ba(1), one Ni(2), four equivalent Ni(1), and four equivalent Ni(3) atoms. There are two shorter (3.10 Å) and two longer (3.21 Å) Ba(1)-Ba(1) bond lengths. The Ba(1)-Ni(2) bond length is 3.15 Å. There are a spread of Ba(1)-Ni(1) bond distances ranging from 2.88-3.38 Å. There are a spread of Ba(1)-Ni(3) bond distances ranging from 2.88-3.38 Å. There are three inequivalent Ni sites. In the first Ni site, Ni(1) is bonded in a 9-coordinate geometry to four equivalent Ba(1), one Ni(3), and four equivalent Ni(2) atoms. The Ni(1)-Ni(3) bond length is 2.56 Å. There are a spread of Ni(1)-Ni(2) bond distances ranging from 2.12-2.77 Å. In the second Ni site, Ni(2) is bonded in a 9-coordinate geometry to one Ba(1), four equivalent Ni(1), and four equivalent Ni(3) atoms. There are a spread of Ni(2)-Ni(3) bond distances ranging from 2.47-3.04 Å. In the third Ni site, Ni(3) is bonded in a 2-coordinate geometry to four equivalent Ba(1), one Ni(1), and four equivalent Ni(2) atoms.