data_Pb2BrCl
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   10.0
_cell_length_b   10.0
_cell_length_c   10.0
_cell_angle_alpha   21.41
_cell_angle_beta   21.41
_cell_angle_gamma   21.41
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Pb2BrCl
_chemical_formula_sum   'Pb2 Br1 Cl1'
_cell_volume   116.66
_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  0.0  0.0  0.91  1.0
  Pb  Pb3  1  0.0  0.0  0.38  1.0
  Br  Br0  1  0.0  0.0  0.65  1.0
  Cl  Cl1  1  0.0  0.0  0.0  1.0

data_Pb2BrCl
_symmetry_space_group_name_H-M   Cm
_cell_length_a   6.43
_cell_length_b   3.71
_cell_length_c   10.0
_cell_angle_alpha   90.0
_cell_angle_beta   102.39
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   8
_chemical_formula_structural   Pb2BrCl
_chemical_formula_sum   'Pb4 Br2 Cl2'
_cell_volume   233.32
_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  0.62  1.0
  Pb  Pb1  2  -0.0  0.0  0.09  1.0
  Br  Br2  2  -0.0  0.0  0.35  1.0
  Cl  Cl3  2  0.0  0.0  0.0  1.0

Pb Pb Br Cl
Pb Pb Br Cl 0 3 o o + 0 2 o o o 1 2 o o o 