data_Nb2NiBi
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.13
_cell_length_b   4.25
_cell_length_c   5.63
_cell_angle_alpha   90.0
_cell_angle_beta   101.95
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Nb2NiBi
_chemical_formula_sum   'Nb2 Ni1 Bi1'
_cell_volume   73.49
_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
  Nb  Nb1  1  0.01  0.0  0.06  1.0
  Nb  Nb2  1  0.98  0.13  0.56  1.0
  Ni  Ni3  1  0.8  0.0  0.49  1.0
  Bi  Bi0  1  0.3  0.13  0.16  1.0

data_Nb2NiBi
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.13
_cell_length_b   4.25
_cell_length_c   5.63
_cell_angle_alpha   90.0
_cell_angle_beta   101.95
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Nb2NiBi
_chemical_formula_sum   'Nb2 Ni1 Bi1'
_cell_volume   73.49
_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
  Nb  Nb0  1  0.01  0.0  0.06  1.0
  Nb  Nb1  1  0.98  0.13  0.56  1.0
  Ni  Ni2  1  0.8  0.0  0.49  1.0
  Bi  Bi3  1  0.3  0.13  0.16  1.0

Nb Nb Ni Bi
Nb Nb Ni Bi 0 3 o o o 1 2 o o o 