data_ScAlRu2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   2.87
_cell_length_b   4.07
_cell_length_c   5.38
_cell_angle_alpha   90.0
_cell_angle_beta   97.38
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   ScAlRu2
_chemical_formula_sum   'Sc1 Al1 Ru2'
_cell_volume   62.19
_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  0.09  0.0  0.67  1.0
  Al  Al0  1  0.0  0.0  0.0  1.0
  Ru  Ru1  1  0.06  0.03  0.21  1.0
  Ru  Ru2  1  0.12  0.03  0.12  1.0

data_ScAlRu2
_symmetry_space_group_name_H-M   P1
_cell_length_a   2.87
_cell_length_b   4.07
_cell_length_c   5.38
_cell_angle_alpha   90.0
_cell_angle_beta   97.38
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   ScAlRu2
_chemical_formula_sum   'Sc1 Al1 Ru2'
_cell_volume   62.19
_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  0.09  0.0  0.67  1.0
  Al  Al1  1  0.0  0.0  0.0  1.0
  Ru  Ru2  1  0.06  0.03  0.21  1.0
  Ru  Ru3  1  0.12  0.03  0.12  1.0

Sc Al Ru Ru
Sc Al Ru Ru 0 1 o o + 1 3 o o o 2 3 o o o 