data_Ba2PbSe
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.98
_cell_length_b   3.98
_cell_length_c   9.14
_cell_angle_alpha   90.0
_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   144.48
_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  0.99  0.99  0.98  1.0
  Ba  Ba1  1  0.99  0.99  0.16  1.0
  Pb  Pb2  1  0.0  0.0  0.57  1.0
  Se  Se3  1  0.0  0.0  0.0  1.0

data_Ba2PbSe
_symmetry_space_group_name_H-M   Cm
_cell_length_a   5.62
_cell_length_b   5.62
_cell_length_c   9.14
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   8
_chemical_formula_structural   Ba2PbSe
_chemical_formula_sum   'Ba4 Pb2 Se2'
_cell_volume   288.97
_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
  Ba  Ba0  2  0.49  0.5  0.16  1.0
  Ba  Ba1  2  0.49  0.5  0.98  1.0
  Pb  Pb2  2  0.0  0.0  0.57  1.0
  Se  Se3  2  0.0  0.0  0.0  1.0

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