data_BaSi2Pb
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.63
_cell_length_b   4.07
_cell_length_c   6.42
_cell_angle_alpha   90.0
_cell_angle_beta   104.88
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   BaSi2Pb
_chemical_formula_sum   'Ba1 Si2 Pb1'
_cell_volume   117.11
_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  0.38  0.0  0.55  1.0
  Si  Si2  1  0.89  0.0  0.14  1.0
  Si  Si3  1  0.04  0.04  0.94  1.0
  Pb  Pb1  1  0.17  0.04  0.69  1.0

data_BaSi2Pb
_symmetry_space_group_name_H-M   P1
_cell_length_a   4.07
_cell_length_b   4.63
_cell_length_c   6.42
_cell_angle_alpha   104.88
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   BaSi2Pb
_chemical_formula_sum   'Ba1 Si2 Pb1'
_cell_volume   117.11
_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  0.62  0.45  1.0
  Si  Si1  1  0.0  0.11  0.86  1.0
  Si  Si2  1  0.96  0.96  0.06  1.0
  Pb  Pb3  1  0.96  0.83  0.31  1.0

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