data_PbBrCl
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.45
_cell_length_b   4.45
_cell_length_c   6.56
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   PbBrCl
_chemical_formula_sum   'Pb1 Br1 Cl1'
_cell_volume   112.42
_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  0.22  0.28  0.29  1.0
  Br  Br0  1  1.0  0.57  0.99  1.0
  Cl  Cl1  1  0.0  0.0  0.84  1.0

data_PbBrCl
_symmetry_space_group_name_H-M   P1
_cell_length_a   4.45
_cell_length_b   4.45
_cell_length_c   6.56
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   PbBrCl
_chemical_formula_sum   'Pb1 Br1 Cl1'
_cell_volume   112.42
_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  0.22  0.28  0.29  1.0
  Br  Br1  1  1.0  0.57  0.99  1.0
  Cl  Cl2  1  0.0  0.0  0.84  1.0

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