data_Ba2PbSe
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.01
_cell_length_b   6.01
_cell_length_c   4.04
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   95.95
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Ba2PbSe
_chemical_formula_sum   'Ba2 Pb1 Se1'
_cell_volume   145.53
_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  0.01  0.23  0.02  1.0
  Ba  Ba1  1  0.01  0.77  0.02  1.0
  Pb  Pb2  1  0.03  0.0  0.0  1.0
  Se  Se3  1  0.0  0.0  0.0  1.0

data_Ba2PbSe
_symmetry_space_group_name_H-M   P1
_cell_length_a   4.04
_cell_length_b   6.01
_cell_length_c   6.01
_cell_angle_alpha   95.95
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Ba2PbSe
_chemical_formula_sum   'Ba2 Pb1 Se1'
_cell_volume   145.53
_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  0.02  0.01  0.23  1.0
  Ba  Ba1  1  0.02  0.01  0.77  1.0
  Pb  Pb2  1  -0.0  0.03  0.0  1.0
  Se  Se3  1  0.0  0.0  0.0  1.0

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