data_TaPPb2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.3
_cell_length_b   5.67
_cell_length_c   5.67
_cell_angle_alpha   41.39
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   TaPPb2
_chemical_formula_sum   'Ta1 P1 Pb2'
_cell_volume   91.35
_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  0.15  0.0  0.36  1.0
  P  P0  1  0.0  0.0  0.65  1.0
  Pb  Pb1  1  0.15  0.0  0.34  1.0
  Pb  Pb2  1  0.0  0.0  0.62  1.0

data_TaPPb2
_symmetry_space_group_name_H-M   P1
_cell_length_a   4.01
_cell_length_b   4.3
_cell_length_c   5.67
_cell_angle_alpha   90.0
_cell_angle_beta   110.69
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   TaPPb2
_chemical_formula_sum   'Ta1 P1 Pb2'
_cell_volume   91.35
_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  0.64  0.15  0.64  1.0
  P  P1  1  0.35  0.0  0.35  1.0
  Pb  Pb2  1  0.38  0.0  0.38  1.0
  Pb  Pb3  1  0.66  0.15  0.66  1.0

Ta P Pb Pb