data_TiNbPb
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.31
_cell_length_b   5.31
_cell_length_c   5.31
_cell_angle_alpha   140.92
_cell_angle_beta   140.92
_cell_angle_gamma   56.47
_symmetry_Int_Tables_number   1
_chemical_formula_structural   TiNbPb
_chemical_formula_sum   'Ti1 Nb1 Pb1'
_cell_volume   59.18
_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
  Ti  Ti2  1  0.0  0.0  0.23  1.0
  Nb  Nb0  1  0.0  0.0  0.26  1.0
  Pb  Pb1  1  0.0  0.0  0.24  1.0

data_TiNbPb
_symmetry_space_group_name_H-M   Cm
_cell_length_a   5.03
_cell_length_b   5.03
_cell_length_c   5.31
_cell_angle_alpha   90.0
_cell_angle_beta   118.23
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   8
_chemical_formula_structural   TiNbPb
_chemical_formula_sum   'Ti2 Nb2 Pb2'
_cell_volume   118.36
_cell_formula_units_Z   2
loop_
 _symmetry_equiv_pos_site_id
 _symmetry_equiv_pos_as_xyz
  1  'x, y, z'
  2  'x, -y, z'
  3  'x+1/2, y+1/2, z'
  4  'x+1/2, -y+1/2, 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
  Ti  Ti0  2  0.23  0.0  0.23  1.0
  Nb  Nb1  2  0.26  0.0  0.26  1.0
  Pb  Pb2  2  0.24  0.0  0.24  1.0

Ti Nb Pb
Ti Nb Pb 0 2 o o o 1 2 o o o 