data_TiNb2Pb
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.21
_cell_length_b   5.21
_cell_length_c   5.21
_cell_angle_alpha   131.36
_cell_angle_beta   131.36
_cell_angle_gamma   71.25
_symmetry_Int_Tables_number   1
_chemical_formula_structural   TiNb2Pb
_chemical_formula_sum   'Ti1 Nb2 Pb1'
_cell_volume   77.98
_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  Ti3  1  0.0  0.0  0.0  1.0
  Nb  Nb0  1  0.15  0.0  0.12  1.0
  Nb  Nb1  1  0.0  0.0  0.23  1.0
  Pb  Pb2  1  0.0  0.15  0.12  1.0

data_TiNb2Pb
_symmetry_space_group_name_H-M   P1
_cell_length_a   4.29
_cell_length_b   4.29
_cell_length_c   5.21
_cell_angle_alpha   114.32
_cell_angle_beta   114.32
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   TiNb2Pb
_chemical_formula_sum   'Ti1 Nb2 Pb1'
_cell_volume   77.98
_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  Ti0  1  0.0  0.0  0.0  1.0
  Nb  Nb1  1  0.12  0.97  0.97  1.0
  Nb  Nb2  1  0.23  0.23  0.23  1.0
  Pb  Pb3  1  0.97  0.12  0.97  1.0

Ti Nb Nb Pb
Ti Nb Nb Pb 0 3 o o o 0 1 o o o 0 2 o o o 1 2 o o o 2 3 o o o 