data_BaNbNi2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.23
_cell_length_b   3.23
_cell_length_c   7.53
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   91.04
_symmetry_Int_Tables_number   1
_chemical_formula_structural   BaNbNi2
_chemical_formula_sum   'Ba1 Nb1 Ni2'
_cell_volume   78.47
_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  0.76  1.0
  Nb  Nb1  1  0.0  0.0  0.0  1.0
  Ni  Ni2  1  0.26  0.0  0.24  1.0
  Ni  Ni3  1  0.26  0.0  0.28  1.0

data_BaNbNi2
_symmetry_space_group_name_H-M   Pm
_cell_length_a   3.23
_cell_length_b   3.23
_cell_length_c   7.53
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   6
_chemical_formula_structural   BaNbNi2
_chemical_formula_sum   'Ba1 Nb1 Ni2'
_cell_volume   78.49
_cell_formula_units_Z   1
loop_
 _symmetry_equiv_pos_site_id
 _symmetry_equiv_pos_as_xyz
  1  'x, y, z'
  2  '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  0.76  1.0
  Nb  Nb1  1  0.0  0.0  0.0  1.0
  Ni  Ni2  1  0.26  0.0  0.24  1.0
  Ni  Ni3  1  0.26  0.0  0.28  1.0

Ba Nb Ni Ni
Ba Nb Ni Ni 0 1 o o + 1 2 o o o 2 3 o o o 