data_PbSeBr2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.13
_cell_length_b   5.13
_cell_length_c   4.67
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   96.06
_symmetry_Int_Tables_number   1
_chemical_formula_structural   PbSeBr2
_chemical_formula_sum   'Pb1 Se1 Br2'
_cell_volume   122.42
_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
  Pb  Pb2  1  0.43  0.0  0.0  1.0
  Se  Se3  1  0.0  0.0  0.0  1.0
  Br  Br0  1  0.43  0.06  0.34  1.0
  Br  Br1  1  0.43  0.94  0.34  1.0

data_PbSeBr2
_symmetry_space_group_name_H-M   P1
_cell_length_a   4.67
_cell_length_b   5.13
_cell_length_c   5.13
_cell_angle_alpha   96.06
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   PbSeBr2
_chemical_formula_sum   'Pb1 Se1 Br2'
_cell_volume   122.42
_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
  Pb  Pb0  1  0.0  0.43  0.0  1.0
  Se  Se1  1  0.0  0.0  0.0  1.0
  Br  Br2  1  0.34  0.43  0.06  1.0
  Br  Br3  1  0.34  0.43  0.94  1.0

Pb Se Br Br
Pb Se Br Br 0 2 o o o 0 3 o - o 0 1 o o o 1 3 o - o 1 2 o o o 2 3 o - o 