data_SiMoRu2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.07
_cell_length_b   5.07
_cell_length_c   5.07
_cell_angle_alpha   146.85
_cell_angle_beta   128.14
_cell_angle_gamma   62.95
_symmetry_Int_Tables_number   1
_chemical_formula_structural   SiMoRu2
_chemical_formula_sum   'Si1 Mo1 Ru2'
_cell_volume   55.45
_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  0.0  0.0  0.0  1.0
  Mo  Mo0  1  0.0  0.0  0.32  1.0
  Ru  Ru1  1  0.0  0.22  0.4  1.0
  Ru  Ru2  1  0.45  0.0  0.92  1.0

data_SiMoRu2
_symmetry_space_group_name_H-M   P1
_cell_length_a   2.89
_cell_length_b   4.43
_cell_length_c   5.07
_cell_angle_alpha   115.93
_cell_angle_beta   106.58
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   SiMoRu2
_chemical_formula_sum   'Si1 Mo1 Ru2'
_cell_volume   55.45
_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  0.0  1.0
  Mo  Mo1  1  0.0  0.32  0.32  1.0
  Ru  Ru2  1  0.0  0.92  0.48  1.0
  Ru  Ru3  1  0.78  0.18  0.18  1.0

Si Mo Ru Ru