data_TaNb2Ni
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   2.78
_cell_length_b   4.55
_cell_length_c   5.32
_cell_angle_alpha   90.0
_cell_angle_beta   100.08
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   TaNb2Ni
_chemical_formula_sum   'Ta1 Nb2 Ni1'
_cell_volume   66.1
_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
  Ta  Ta3  1  0.92  0.0  0.62  1.0
  Nb  Nb0  1  0.99  0.27  0.93  1.0
  Nb  Nb1  1  0.85  0.27  0.31  1.0
  Ni  Ni2  1  0.0  0.0  0.0  1.0

data_TaNb2Ni
_symmetry_space_group_name_H-M   P1
_cell_length_a   2.78
_cell_length_b   4.55
_cell_length_c   5.32
_cell_angle_alpha   90.0
_cell_angle_beta   100.08
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   TaNb2Ni
_chemical_formula_sum   'Ta1 Nb2 Ni1'
_cell_volume   66.1
_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
  Ta  Ta0  1  0.92  0.0  0.62  1.0
  Nb  Nb1  1  0.85  0.27  0.31  1.0
  Nb  Nb2  1  0.99  0.27  0.93  1.0
  Ni  Ni3  1  0.0  0.0  0.0  1.0

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