data_TlPPb2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.42
_cell_length_b   6.42
_cell_length_c   6.42
_cell_angle_alpha   144.29
_cell_angle_beta   131.48
_cell_angle_gamma   61.68
_symmetry_Int_Tables_number   1
_chemical_formula_structural   TlPPb2
_chemical_formula_sum   'Tl1 P1 Pb2'
_cell_volume   114.48
_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
  Tl  Tl3  1  0.0  0.64  0.46  1.0
  P  P0  1  0.0  0.0  0.4  1.0
  Pb  Pb1  1  0.0  0.64  0.92  1.0
  Pb  Pb2  1  0.0  0.0  0.76  1.0

data_TlPPb2
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.94
_cell_length_b   5.28
_cell_length_c   6.42
_cell_angle_alpha   114.26
_cell_angle_beta   107.85
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   TlPPb2
_chemical_formula_sum   'Tl1 P1 Pb2'
_cell_volume   114.48
_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
  Tl  Tl0  1  0.54  0.18  0.18  1.0
  P  P1  1  0.6  0.6  0.6  1.0
  Pb  Pb2  1  0.08  0.72  0.72  1.0
  Pb  Pb3  1  0.24  0.24  0.24  1.0

Tl P Pb Pb
Tl P Pb Pb 0 3 o + o 1 2 o - - 