data_Si2RuPb
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.01
_cell_length_b   5.01
_cell_length_c   5.01
_cell_angle_alpha   137.2
_cell_angle_beta   116.76
_cell_angle_gamma   79.4
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Si2RuPb
_chemical_formula_sum   'Si2 Ru1 Pb1'
_cell_volume   73.83
_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
  Si  Si2  1  0.83  0.0  0.07  1.0
  Si  Si3  1  0.0  0.0  0.13  1.0
  Ru  Ru1  1  0.0  0.0  0.52  1.0
  Pb  Pb0  1  0.83  0.0  0.83  1.0

data_Si2RuPb
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.65
_cell_length_b   5.01
_cell_length_c   5.01
_cell_angle_alpha   63.24
_cell_angle_beta   68.6
_cell_angle_gamma   68.6
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Si2RuPb
_chemical_formula_sum   'Si2 Ru1 Pb1'
_cell_volume   73.83
_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
  Si  Si0  1  0.0  -0.0  0.13  1.0
  Si  Si1  1  0.0  0.17  0.07  1.0
  Ru  Ru2  1  0.0  0.0  0.52  1.0
  Pb  Pb3  1  0.0  0.17  0.83  1.0

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