data_LaScRu2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.55
_cell_length_b   4.55
_cell_length_c   6.17
_cell_angle_alpha   105.74
_cell_angle_beta   105.74
_cell_angle_gamma   42.71
_symmetry_Int_Tables_number   1
_chemical_formula_structural   LaScRu2
_chemical_formula_sum   'La1 Sc1 Ru2'
_cell_volume   82.95
_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  0.34  0.0  0.95  1.0
  Sc  Sc3  1  0.0  0.0  0.0  1.0
  Ru  Ru1  1  0.66  0.0  0.79  1.0
  Ru  Ru2  1  0.02  0.0  0.11  1.0

data_LaScRu2
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.32
_cell_length_b   4.55
_cell_length_c   6.17
_cell_angle_alpha   105.74
_cell_angle_beta   90.0
_cell_angle_gamma   111.36
_symmetry_Int_Tables_number   1
_chemical_formula_structural   LaScRu2
_chemical_formula_sum   'La1 Sc1 Ru2'
_cell_volume   82.95
_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  0.0  0.66  0.05  1.0
  Sc  Sc1  1  0.0  0.0  0.0  1.0
  Ru  Ru2  1  0.0  0.34  0.21  1.0
  Ru  Ru3  1  0.0  0.98  0.89  1.0

La Sc Ru Ru