data_Pb3Br
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   10.99
_cell_length_b   10.99
_cell_length_c   10.99
_cell_angle_alpha   19.07
_cell_angle_beta   19.07
_cell_angle_gamma   19.07
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Pb3Br
_chemical_formula_sum   'Pb3 Br1'
_cell_volume   123.91
_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  0.09  1.0
  Pb  Pb2  1  0.0  0.0  0.18  1.0
  Pb  Pb3  1  0.0  0.0  0.28  1.0
  Br  Br0  1  0.0  0.0  0.0  1.0

data_Pb3Br
_symmetry_space_group_name_H-M   Cm
_cell_length_a   6.31
_cell_length_b   3.64
_cell_length_c   10.99
_cell_angle_alpha   90.0
_cell_angle_beta   101.03
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   8
_chemical_formula_structural   Pb3Br
_chemical_formula_sum   'Pb6 Br2'
_cell_volume   247.82
_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  0.72  1.0
  Pb  Pb1  2  0.0  0.0  0.82  1.0
  Pb  Pb2  2  0.0  0.0  0.91  1.0
  Br  Br3  2  0.0  0.0  0.0  1.0

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