data_Ta2NbBi
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.51
_cell_length_b   4.51
_cell_length_c   3.91
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   91.96
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Ta2NbBi
_chemical_formula_sum   'Ta2 Nb1 Bi1'
_cell_volume   79.57
_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  Ta2  1  0.57  0.62  0.96  1.0
  Ta  Ta3  1  0.57  0.38  0.96  1.0
  Nb  Nb1  1  0.0  0.0  0.0  1.0
  Bi  Bi0  1  0.14  0.0  0.0  1.0

data_Ta2NbBi
_symmetry_space_group_name_H-M   Pm
_cell_length_a   3.91
_cell_length_b   4.51
_cell_length_c   4.51
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   6
_chemical_formula_structural   Ta2NbBi
_chemical_formula_sum   'Ta2 Nb1 Bi1'
_cell_volume   79.61
_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  2  0.96  0.38  0.57  1.0
  Nb  Nb1  1  0.0  0.0  0.0  1.0
  Bi  Bi2  1  0.0  0.0  0.14  1.0

Ta Ta Nb Bi
Ta Ta Nb Bi 0 1 o o o 2 3 o o o 