data_BaSiPb2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.1
_cell_length_b   6.1
_cell_length_c   3.65
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   112.52
_symmetry_Int_Tables_number   1
_chemical_formula_structural   BaSiPb2
_chemical_formula_sum   'Ba1 Si1 Pb2'
_cell_volume   125.43
_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  0.39  0.0  0.0  1.0
  Si  Si3  1  0.0  0.0  0.0  1.0
  Pb  Pb1  1  0.69  0.47  0.83  1.0
  Pb  Pb2  1  0.69  0.53  0.83  1.0

data_BaSiPb2
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.65
_cell_length_b   6.1
_cell_length_c   6.1
_cell_angle_alpha   112.52
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   BaSiPb2
_chemical_formula_sum   'Ba1 Si1 Pb2'
_cell_volume   125.43
_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  0.39  0.0  1.0
  Si  Si1  1  0.0  0.0  0.0  1.0
  Pb  Pb2  1  0.83  0.69  0.47  1.0
  Pb  Pb3  1  0.83  0.69  0.53  1.0

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