data_TaPPb2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   8.49
_cell_length_b   8.49
_cell_length_c   8.49
_cell_angle_alpha   156.36
_cell_angle_beta   156.04
_cell_angle_gamma   33.91
_symmetry_Int_Tables_number   1
_chemical_formula_structural   TaPPb2
_chemical_formula_sum   'Ta1 P1 Pb2'
_cell_volume   99.55
_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
  Ta  Ta3  1  0.0  0.0  0.12  1.0
  P  P0  1  0.0  0.0  0.0  1.0
  Pb  Pb1  1  0.74  0.0  0.73  1.0
  Pb  Pb2  1  0.0  0.76  0.39  1.0

data_TaPPb2
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.48
_cell_length_b   3.52
_cell_length_c   8.49
_cell_angle_alpha   101.98
_cell_angle_beta   101.82
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   TaPPb2
_chemical_formula_sum   'Ta1 P1 Pb2'
_cell_volume   99.55
_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
  Ta  Ta0  1  0.88  0.88  0.88  1.0
  P  P1  1  0.0  0.0  0.0  1.0
  Pb  Pb2  1  0.0  0.27  0.0  1.0
  Pb  Pb3  1  0.61  0.38  0.38  1.0

Ta P Pb Pb