data_Sc2Ru3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.25
_cell_length_b   4.25
_cell_length_c   5.72
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Sc2Ru3
_chemical_formula_sum   'Sc2 Ru3'
_cell_volume   89.55
_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  Sc3  1  0.0  0.45  0.9  1.0
  Sc  Sc4  1  0.13  0.23  0.83  1.0
  Ru  Ru0  1  0.0  0.0  0.0  1.0
  Ru  Ru1  1  0.0  0.45  0.42  1.0
  Ru  Ru2  1  0.13  0.23  0.3  1.0

data_Sc2Ru3
_symmetry_space_group_name_H-M   P1
_cell_length_a   4.25
_cell_length_b   4.25
_cell_length_c   5.72
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Sc2Ru3
_chemical_formula_sum   'Sc2 Ru3'
_cell_volume   89.55
_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  0.45  0.9  1.0
  Sc  Sc1  1  0.13  0.23  0.83  1.0
  Ru  Ru2  1  0.0  0.0  0.0  1.0
  Ru  Ru3  1  0.0  0.45  0.42  1.0
  Ru  Ru4  1  0.13  0.23  0.3  1.0

Sc Sc Ru Ru Ru