data_ScTiRu2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.34
_cell_length_b   5.34
_cell_length_c   5.34
_cell_angle_alpha   139.45
_cell_angle_beta   139.45
_cell_angle_gamma   58.7
_symmetry_Int_Tables_number   1
_chemical_formula_structural   ScTiRu2
_chemical_formula_sum   'Sc1 Ti1 Ru2'
_cell_volume   63.88
_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
  Sc  Sc2  1  0.0  0.0  0.0  1.0
  Ti  Ti3  1  0.85  0.0  0.33  1.0
  Ru  Ru0  1  0.0  0.0  0.66  1.0
  Ru  Ru1  1  0.0  0.85  0.33  1.0

data_ScTiRu2
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.7
_cell_length_b   3.7
_cell_length_c   5.34
_cell_angle_alpha   110.28
_cell_angle_beta   110.28
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   ScTiRu2
_chemical_formula_sum   'Sc1 Ti1 Ru2'
_cell_volume   63.88
_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
  Sc  Sc0  1  0.0  0.0  0.0  1.0
  Ti  Ti1  1  0.67  0.0  0.52  1.0
  Ru  Ru2  1  0.34  0.0  0.34  1.0
  Ru  Ru3  1  0.52  0.85  0.52  1.0

Sc Ti Ru Ru