data_TlPbI3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.87
_cell_length_b   7.87
_cell_length_c   11.96
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   145.52
_symmetry_Int_Tables_number   1
_chemical_formula_structural   TlPbI3
_chemical_formula_sum   'Tl2 Pb2 I6'
_cell_volume   419.58
_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
  Tl  Tl8  1  0.33  0.22  0.99  1.0
  Tl  Tl9  1  0.33  0.78  0.97  1.0
  Pb  Pb6  1  0.0  0.0  0.0  1.0
  Pb  Pb7  1  0.0  0.0  0.98  1.0
  I  I0  1  0.33  0.16  0.68  1.0
  I  I1  1  0.33  0.35  0.99  1.0
  I  I2  1  0.33  0.16  0.3  1.0
  I  I3  1  0.33  0.84  0.66  1.0
  I  I4  1  0.33  0.65  0.97  1.0
  I  I5  1  0.33  0.84  0.28  1.0

data_TlPbI3
_symmetry_space_group_name_H-M   P1
_cell_length_a   4.67
_cell_length_b   7.87
_cell_length_c   11.96
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   107.24
_symmetry_Int_Tables_number   1
_chemical_formula_structural   TlPbI3
_chemical_formula_sum   'Tl2 Pb2 I6'
_cell_volume   419.58
_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
  Tl  Tl0  1  0.22  0.56  0.97  1.0
  Tl  Tl1  1  0.78  0.11  0.99  1.0
  Pb  Pb2  1  0.0  0.0  0.0  1.0
  Pb  Pb3  1  0.0  0.0  0.98  1.0
  I  I4  1  0.16  0.5  0.28  1.0
  I  I5  1  0.16  0.5  0.66  1.0
  I  I6  1  0.35  0.68  0.97  1.0
  I  I7  1  0.65  0.98  0.99  1.0
  I  I8  1  0.84  0.17  0.3  1.0
  I  I9  1  0.84  0.17  0.68  1.0

Tl Tl Pb Pb I I I I I I
Tl Tl Pb Pb I I I I I I 0 5 o o o 1 8 o o o 2 3 o o - 4 7 o - o 6 9 o - o 