data_Ba2YPb
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.87
_cell_length_b   3.87
_cell_length_c   11.31
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Ba2YPb
_chemical_formula_sum   'Ba2 Y1 Pb1'
_cell_volume   169.36
_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  0.93  0.93  0.17  1.0
  Ba  Ba1  1  0.93  0.93  0.14  1.0
  Y  Y3  1  0.0  0.0  0.0  1.0
  Pb  Pb2  1  0.0  0.0  0.66  1.0

data_Ba2YPb
_symmetry_space_group_name_H-M   Cm
_cell_length_a   5.47
_cell_length_b   5.47
_cell_length_c   11.31
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   8
_chemical_formula_structural   Ba2YPb
_chemical_formula_sum   'Ba4 Y2 Pb2'
_cell_volume   338.71
_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  0.43  0.5  0.14  1.0
  Ba  Ba1  2  0.43  0.5  0.17  1.0
  Y  Y2  2  0.0  0.0  0.0  1.0
  Pb  Pb3  2  0.0  0.0  0.66  1.0

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