data_BaPb2Br
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.1
_cell_length_b   7.16
_cell_length_c   5.26
_cell_angle_alpha   90.0
_cell_angle_beta   92.12
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   BaPb2Br
_chemical_formula_sum   'Ba1 Pb2 Br1'
_cell_volume   154.18
_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
  Ba  Ba0  1  0.95  0.0  0.63  1.0
  Pb  Pb2  1  0.77  0.58  0.87  1.0
  Pb  Pb3  1  0.13  0.58  0.38  1.0
  Br  Br1  1  0.0  0.0  0.0  1.0

data_BaPb2Br
_symmetry_space_group_name_H-M   P1
_cell_length_a   4.1
_cell_length_b   5.26
_cell_length_c   7.16
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   92.12
_symmetry_Int_Tables_number   1
_chemical_formula_structural   BaPb2Br
_chemical_formula_sum   'Ba1 Pb2 Br1'
_cell_volume   154.18
_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
  Ba  Ba0  1  0.05  0.37  0.0  1.0
  Pb  Pb1  1  0.23  0.13  0.42  1.0
  Pb  Pb2  1  0.87  0.62  0.42  1.0
  Br  Br3  1  0.0  0.0  0.0  1.0

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