data_LaNb2Bi
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.47
_cell_length_b   4.59
_cell_length_c   7.45
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   LaNb2Bi
_chemical_formula_sum   'La1 Nb2 Bi1'
_cell_volume   118.57
_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
  La  La1  1  0.0  0.0  0.72  1.0
  Nb  Nb2  1  0.73  0.29  0.24  1.0
  Nb  Nb3  1  0.0  0.0  0.74  1.0
  Bi  Bi0  1  0.73  0.29  0.49  1.0

data_LaNb2Bi
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.47
_cell_length_b   4.59
_cell_length_c   7.45
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   LaNb2Bi
_chemical_formula_sum   'La1 Nb2 Bi1'
_cell_volume   118.57
_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
  La  La0  1  0.0  0.0  0.72  1.0
  Nb  Nb1  1  0.0  0.0  0.74  1.0
  Nb  Nb2  1  0.73  0.29  0.24  1.0
  Bi  Bi3  1  0.73  0.29  0.49  1.0

La Nb Nb Bi
La Nb Nb Bi 0 2 o o o 1 3 o o o 