data_BaTaNi2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.23
_cell_length_b   3.29
_cell_length_c   7.38
_cell_angle_alpha   90.0
_cell_angle_beta   94.76
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   BaTaNi2
_chemical_formula_sum   'Ba1 Ta1 Ni2'
_cell_volume   78.31
_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  0.0  1.0
  Ta  Ta3  1  0.69  0.0  0.68  1.0
  Ni  Ni1  1  0.37  0.65  0.46  1.0
  Ni  Ni2  1  0.25  0.65  0.9  1.0

data_BaTaNi2
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.23
_cell_length_b   3.29
_cell_length_c   7.38
_cell_angle_alpha   90.0
_cell_angle_beta   94.76
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   BaTaNi2
_chemical_formula_sum   'Ba1 Ta1 Ni2'
_cell_volume   78.31
_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  0.0  1.0
  Ta  Ta1  1  0.69  0.0  0.68  1.0
  Ni  Ni2  1  0.25  0.65  0.9  1.0
  Ni  Ni3  1  0.37  0.65  0.46  1.0

Ba Ta Ni Ni
Ba Ta Ni Ni 0 3 o - - 0 1 - o - 1 2 o - o 1 2 o o o 1 3 o - o 1 3 + - o 