data_TiPbBr
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.8
_cell_length_b   4.8
_cell_length_c   3.39
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   TiPbBr
_chemical_formula_sum   'Ti1 Pb1 Br1'
_cell_volume   67.67
_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
  Ti  Ti2  1  0.0  0.0  0.0  1.0
  Pb  Pb1  1  0.4  0.39  0.69  1.0
  Br  Br0  1  1.0  0.77  0.0  1.0

data_TiPbBr
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.39
_cell_length_b   4.8
_cell_length_c   4.8
_cell_angle_alpha   120.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   TiPbBr
_chemical_formula_sum   'Ti1 Pb1 Br1'
_cell_volume   67.67
_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
  Ti  Ti0  1  0.0  0.0  0.0  1.0
  Pb  Pb1  1  0.69  0.4  0.39  1.0
  Br  Br2  1  0.0  1.0  0.77  1.0

Ti Pb Br
Ti Pb Br 0 2 - - o 0 1 o o - 