data_TePbBr2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   8.0
_cell_length_b   8.0
_cell_length_c   8.0
_cell_angle_alpha   150.66
_cell_angle_beta   145.97
_cell_angle_gamma   45.54
_symmetry_Int_Tables_number   1
_chemical_formula_structural   TePbBr2
_chemical_formula_sum   'Te1 Pb1 Br2'
_cell_volume   140.11
_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
  Te  Te3  1  0.0  0.0  0.4  1.0
  Pb  Pb2  1  0.0  0.34  0.5  1.0
  Br  Br0  1  0.0  0.34  0.19  1.0
  Br  Br1  1  0.0  0.0  0.05  1.0

data_TePbBr2
_symmetry_space_group_name_H-M   P1
_cell_length_a   4.05
_cell_length_b   4.68
_cell_length_c   8.0
_cell_angle_alpha   107.02
_cell_angle_beta   104.67
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   TePbBr2
_chemical_formula_sum   'Te1 Pb1 Br2'
_cell_volume   140.11
_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
  Te  Te0  1  0.6  0.6  0.6  1.0
  Pb  Pb1  1  0.5  0.84  0.84  1.0
  Br  Br2  1  0.81  0.15  0.15  1.0
  Br  Br3  1  0.95  0.95  0.95  1.0

Te Pb Br Br
Te Pb Br Br 0 1 o o o 1 3 o o o 2 3 o o o 