data_TaPb
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.86
_cell_length_b   5.86
_cell_length_c   5.86
_cell_angle_alpha   144.76
_cell_angle_beta   129.26
_cell_angle_gamma   63.28
_symmetry_Int_Tables_number   1
_chemical_formula_structural   TaPb
_chemical_formula_sum   'Ta2 Pb2'
_cell_volume   88.83
_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  0.0  0.26  0.54  1.0
  Ta  Ta3  1  0.77  0.26  0.45  1.0
  Pb  Pb0  1  0.77  0.74  0.87  1.0
  Pb  Pb1  1  0.0  0.77  0.12  1.0

data_TaPb
_symmetry_space_group_name_H-M   P-1
_cell_length_a   3.55
_cell_length_b   5.02
_cell_length_c   5.86
_cell_angle_alpha   115.37
_cell_angle_beta   107.62
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   2
_chemical_formula_structural   TaPb
_chemical_formula_sum   'Ta2 Pb2'
_cell_volume   88.83
_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  0.07  0.46  0.57  1.0
  Pb  Pb1  2  0.49  0.39  0.5  1.0

Ta Ta Pb Pb
Ta Ta Pb Pb 0 1 - o o 2 3 + o + 