data_Nb2PtPb
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.14
_cell_length_b   3.14
_cell_length_c   8.78
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   107.24
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Nb2PtPb
_chemical_formula_sum   'Nb2 Pt1 Pb1'
_cell_volume   82.83
_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  0.86  0.0  0.1  1.0
  Nb  Nb1  1  0.0  0.0  0.78  1.0
  Pt  Pt3  1  0.0  0.0  0.99  1.0
  Pb  Pb2  1  0.86  0.0  0.3  1.0

data_Nb2PtPb
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.14
_cell_length_b   3.14
_cell_length_c   8.78
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   107.24
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Nb2PtPb
_chemical_formula_sum   'Nb2 Pt1 Pb1'
_cell_volume   82.83
_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  0.0  0.0  0.78  1.0
  Nb  Nb1  1  0.86  0.0  0.1  1.0
  Pt  Pt2  1  0.0  0.0  0.99  1.0
  Pb  Pb3  1  0.86  0.0  0.3  1.0

Nb Nb Pt Pb
Nb Nb Pt Pb 0 2 + o - 0 3 o o o 1 2 o o o 