data_BaPb2Br
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.98
_cell_length_b   3.98
_cell_length_c   9.39
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   92.46
_symmetry_Int_Tables_number   1
_chemical_formula_structural   BaPb2Br
_chemical_formula_sum   'Ba1 Pb2 Br1'
_cell_volume   148.5
_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  0.75  0.0  0.57  1.0
  Pb  Pb2  1  0.75  0.0  0.94  1.0
  Pb  Pb3  1  0.0  0.0  0.16  1.0
  Br  Br1  1  0.0  0.0  0.8  1.0

data_BaPb2Br
_symmetry_space_group_name_H-M   Pm
_cell_length_a   3.98
_cell_length_b   3.98
_cell_length_c   9.39
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   6
_chemical_formula_structural   BaPb2Br
_chemical_formula_sum   'Ba1 Pb2 Br1'
_cell_volume   148.63
_cell_formula_units_Z   1
loop_
 _symmetry_equiv_pos_site_id
 _symmetry_equiv_pos_as_xyz
  1  'x, y, z'
  2  '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  0.75  0.0  0.57  1.0
  Pb  Pb1  1  0.0  0.0  0.16  1.0
  Pb  Pb2  1  0.75  0.0  0.94  1.0
  Br  Br3  1  0.0  0.0  0.8  1.0

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