data_TaNb2Ni
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.03
_cell_length_b   3.49
_cell_length_c   6.32
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   TaNb2Ni
_chemical_formula_sum   'Ta1 Nb2 Ni1'
_cell_volume   66.84
_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  0.0  0.0  0.16  1.0
  Nb  Nb0  1  0.51  0.75  0.84  1.0
  Nb  Nb1  1  0.51  0.75  0.48  1.0
  Ni  Ni2  1  0.0  0.0  0.0  1.0

data_TaNb2Ni
_symmetry_space_group_name_H-M   Pm
_cell_length_a   3.49
_cell_length_b   3.03
_cell_length_c   6.32
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   6
_chemical_formula_structural   TaNb2Ni
_chemical_formula_sum   'Ta1 Nb2 Ni1'
_cell_volume   66.84
_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
  Ta  Ta0  1  0.0  0.0  0.16  1.0
  Nb  Nb1  1  0.75  0.5  0.48  1.0
  Nb  Nb2  1  0.75  0.5  0.84  1.0
  Ni  Ni3  1  0.0  0.0  0.0  1.0

Ta Nb Nb Ni