data_PbSe2Br
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   8.9
_cell_length_b   8.9
_cell_length_c   8.9
_cell_angle_alpha   24.68
_cell_angle_beta   24.68
_cell_angle_gamma   24.68
_symmetry_Int_Tables_number   1
_chemical_formula_structural   PbSe2Br
_chemical_formula_sum   'Pb1 Se2 Br1'
_cell_volume   108.02
_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  Pb1  1  0.0  0.0  0.3  1.0
  Se  Se2  1  0.0  0.0  0.76  1.0
  Se  Se3  1  0.0  0.0  0.73  1.0
  Br  Br0  1  0.0  0.0  0.88  1.0

data_PbSe2Br
_symmetry_space_group_name_H-M   Cm
_cell_length_a   6.59
_cell_length_b   3.8
_cell_length_c   8.9
_cell_angle_alpha   90.0
_cell_angle_beta   104.29
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   8
_chemical_formula_structural   PbSe2Br
_chemical_formula_sum   'Pb2 Se4 Br2'
_cell_volume   216.04
_cell_formula_units_Z   2
loop_
 _symmetry_equiv_pos_site_id
 _symmetry_equiv_pos_as_xyz
  1  'x, y, z'
  2  'x, -y, z'
  3  'x+1/2, y+1/2, z'
  4  'x+1/2, -y+1/2, 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  2  0.0  0.0  0.7  1.0
  Se  Se1  2  0.0  0.0  0.24  1.0
  Se  Se2  2  0.0  0.0  0.27  1.0
  Br  Br3  2  0.0  0.0  0.12  1.0

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