data_TlPb2Br
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.48
_cell_length_b   6.48
_cell_length_c   5.67
_cell_angle_alpha   98.3
_cell_angle_beta   98.3
_cell_angle_gamma   32.46
_symmetry_Int_Tables_number   1
_chemical_formula_structural   TlPb2Br
_chemical_formula_sum   'Tl1 Pb2 Br1'
_cell_volume   126.37
_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  0.98  0.0  0.61  1.0
  Pb  Pb1  1  0.38  0.0  0.37  1.0
  Pb  Pb2  1  0.5  0.0  0.41  1.0
  Br  Br0  1  0.12  0.0  0.62  1.0

data_TlPb2Br
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.62
_cell_length_b   5.67
_cell_length_c   6.48
_cell_angle_alpha   98.3
_cell_angle_beta   106.23
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   TlPb2Br
_chemical_formula_sum   'Tl1 Pb2 Br1'
_cell_volume   126.37
_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  0.0  0.61  0.98  1.0
  Pb  Pb1  1  0.0  0.37  0.38  1.0
  Pb  Pb2  1  0.0  0.41  0.5  1.0
  Br  Br3  1  0.0  0.62  0.12  1.0

Tl Pb Pb Br