data_ScTi2Ru
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   2.93
_cell_length_b   2.93
_cell_length_c   8.83
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   112.8
_symmetry_Int_Tables_number   1
_chemical_formula_structural   ScTi2Ru
_chemical_formula_sum   'Sc1 Ti2 Ru1'
_cell_volume   69.93
_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  Sc1  1  0.0  0.0  0.46  1.0
  Ti  Ti2  1  0.62  0.0  0.67  1.0
  Ti  Ti3  1  0.0  0.0  0.4  1.0
  Ru  Ru0  1  0.62  0.0  0.54  1.0

data_ScTi2Ru
_symmetry_space_group_name_H-M   P1
_cell_length_a   2.93
_cell_length_b   2.93
_cell_length_c   8.83
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   112.8
_symmetry_Int_Tables_number   1
_chemical_formula_structural   ScTi2Ru
_chemical_formula_sum   'Sc1 Ti2 Ru1'
_cell_volume   69.93
_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  0.46  1.0
  Ti  Ti1  1  0.0  0.0  0.4  1.0
  Ti  Ti2  1  0.62  0.0  0.67  1.0
  Ru  Ru3  1  0.62  0.0  0.54  1.0

Sc Ti Ti Ru