data_SiMo2Ru
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.1
_cell_length_b   5.1
_cell_length_c   5.1
_cell_angle_alpha   144.37
_cell_angle_beta   131.44
_cell_angle_gamma   61.67
_symmetry_Int_Tables_number   1
_chemical_formula_structural   SiMo2Ru
_chemical_formula_sum   'Si1 Mo2 Ru1'
_cell_volume   57.34
_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  0.56  0.0  0.13  1.0
  Mo  Mo1  1  0.0  0.1  0.25  1.0
  Ru  Ru2  1  0.0  0.0  0.38  1.0

data_SiMo2Ru
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.12
_cell_length_b   4.19
_cell_length_c   5.1
_cell_angle_alpha   114.28
_cell_angle_beta   107.81
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   SiMo2Ru
_chemical_formula_sum   'Si1 Mo2 Ru1'
_cell_volume   57.34
_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  0.44  0.87  0.44  1.0
  Mo  Mo2  1  0.75  0.84  0.84  1.0
  Ru  Ru3  1  0.62  0.62  0.62  1.0

Si Mo Mo Ru