data_Si2PdRu
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.19
_cell_length_b   4.19
_cell_length_c   4.98
_cell_angle_alpha   101.28
_cell_angle_beta   101.28
_cell_angle_gamma   40.9
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Si2PdRu
_chemical_formula_sum   'Si2 Pd1 Ru1'
_cell_volume   55.99
_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  0.2  0.0  0.8  1.0
  Si  Si3  1  0.61  0.0  0.07  1.0
  Pd  Pd0  1  0.4  0.0  0.44  1.0
  Ru  Ru1  1  0.0  0.0  0.0  1.0

data_Si2PdRu
_symmetry_space_group_name_H-M   P1
_cell_length_a   2.93
_cell_length_b   4.19
_cell_length_c   4.98
_cell_angle_alpha   101.28
_cell_angle_beta   90.0
_cell_angle_gamma   110.45
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Si2PdRu
_chemical_formula_sum   'Si2 Pd1 Ru1'
_cell_volume   55.99
_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  0.39  0.93  1.0
  Si  Si1  1  0.0  0.8  0.2  1.0
  Ru  Ru2  1  0.0  0.0  0.0  1.0
  Pd  Pd3  1  0.0  0.6  0.56  1.0

Si Si Pd Ru
Si Si Pd Ru 0 3 o o + 0 1 o o + 0 2 o o o 1 3 + o o 1 2 o o o 2 3 o o o 