data_La2ScRu
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.12
_cell_length_b   3.99
_cell_length_c   6.72
_cell_angle_alpha   90.0
_cell_angle_beta   102.34
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   La2ScRu
_chemical_formula_sum   'La2 Sc1 Ru1'
_cell_volume   107.8
_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
  La  La0  1  0.06  1.0  0.91  1.0
  La  La1  1  0.62  1.0  0.65  1.0
  Sc  Sc3  1  0.0  0.0  0.0  1.0
  Ru  Ru2  1  0.28  0.0  0.28  1.0

data_La2ScRu
_symmetry_space_group_name_H-M   Pm
_cell_length_a   4.12
_cell_length_b   3.99
_cell_length_c   6.72
_cell_angle_alpha   90.0
_cell_angle_beta   102.34
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   6
_chemical_formula_structural   La2ScRu
_chemical_formula_sum   'La2 Sc1 Ru1'
_cell_volume   107.8
_cell_formula_units_Z   1
loop_
 _symmetry_equiv_pos_site_id
 _symmetry_equiv_pos_as_xyz
  1  'x, y, z'
  2  '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
  La  La0  1  0.06  0.0  0.91  1.0
  La  La1  1  0.62  0.0  0.65  1.0
  Sc  Sc2  1  0.0  0.0  0.0  1.0
  Ru  Ru3  1  0.28  0.0  0.28  1.0

La La Sc Ru
La La Sc Ru 0 2 o + + 0 1 - o o 1 3 o + o 1 2 + + + 2 3 o o o 