data_TaPb
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.71
_cell_length_b   5.71
_cell_length_c   5.35
_cell_angle_alpha   108.55
_cell_angle_beta   108.55
_cell_angle_gamma   33.32
_symmetry_Int_Tables_number   1
_chemical_formula_structural   TaPb
_chemical_formula_sum   'Ta2 Pb2'
_cell_volume   90.39
_cell_formula_units_Z   2
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
  Ta  Ta2  1  0.55  0.0  0.71  1.0
  Ta  Ta3  1  0.62  0.0  0.33  1.0
  Pb  Pb0  1  0.56  0.0  0.43  1.0
  Pb  Pb1  1  0.61  0.0  0.62  1.0

data_TaPb
_symmetry_space_group_name_H-M   P-1
_cell_length_a   3.28
_cell_length_b   5.35
_cell_length_c   5.71
_cell_angle_alpha   108.55
_cell_angle_beta   106.66
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   2
_chemical_formula_structural   TaPb
_chemical_formula_sum   'Ta2 Pb2'
_cell_volume   90.39
_cell_formula_units_Z   2
loop_
 _symmetry_equiv_pos_site_id
 _symmetry_equiv_pos_as_xyz
  1  'x, y, z'
  2  '-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
  Ta  Ta0  2  0.0  0.31  0.54  1.0
  Pb  Pb1  2  0.0  0.4  0.48  1.0

Ta Ta Pb Pb
Ta Ta Pb Pb 0 3 o o o 1 2 o o o 