data_SiPd2Ru
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.1
_cell_length_b   5.1
_cell_length_c   4.56
_cell_angle_alpha   113.8
_cell_angle_beta   113.8
_cell_angle_gamma   32.27
_symmetry_Int_Tables_number   1
_chemical_formula_structural   SiPd2Ru
_chemical_formula_sum   'Si1 Pd2 Ru1'
_cell_volume   57.49
_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  Si3  1  0.82  0.0  0.19  1.0
  Pd  Pd0  1  0.31  0.0  0.05  1.0
  Pd  Pd1  1  0.01  0.0  0.12  1.0
  Ru  Ru2  1  0.69  0.0  0.85  1.0

data_SiPd2Ru
_symmetry_space_group_name_H-M   P1
_cell_length_a   2.83
_cell_length_b   4.56
_cell_length_c   5.1
_cell_angle_alpha   113.8
_cell_angle_beta   106.13
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   SiPd2Ru
_chemical_formula_sum   'Si1 Pd2 Ru1'
_cell_volume   57.49
_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  0.19  0.82  1.0
  Pd  Pd1  1  0.0  0.05  0.31  1.0
  Pd  Pd2  1  0.0  0.12  0.01  1.0
  Ru  Ru3  1  0.0  0.85  0.69  1.0

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