data_Ba2YPb
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.88
_cell_length_b   6.88
_cell_length_c   6.88
_cell_angle_alpha   136.44
_cell_angle_beta   135.64
_cell_angle_gamma   63.93
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Ba2YPb
_chemical_formula_sum   'Ba2 Y1 Pb1'
_cell_volume   154.63
_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  0.55  0.0  0.0  1.0
  Ba  Ba1  1  0.0  0.6  0.83  1.0
  Y  Y3  1  0.0  0.0  0.0  1.0
  Pb  Pb2  1  0.0  0.0  0.83  1.0

data_Ba2YPb
_symmetry_space_group_name_H-M   P1
_cell_length_a   5.1
_cell_length_b   5.19
_cell_length_c   6.88
_cell_angle_alpha   112.18
_cell_angle_beta   111.78
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Ba2YPb
_chemical_formula_sum   'Ba2 Y1 Pb1'
_cell_volume   154.63
_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  0.0  0.0  0.45  1.0
  Ba  Ba1  1  0.4  0.24  0.24  1.0
  Y  Y2  1  0.0  0.0  0.0  1.0
  Pb  Pb3  1  0.0  0.83  0.83  1.0

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