data_LaAlRu2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.62
_cell_length_b   5.62
_cell_length_c   5.62
_cell_angle_alpha   140.07
_cell_angle_beta   140.07
_cell_angle_gamma   57.74
_symmetry_Int_Tables_number   1
_chemical_formula_structural   LaAlRu2
_chemical_formula_sum   'La1 Al1 Ru2'
_cell_volume   72.33
_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  La1  1  0.92  0.0  0.46  1.0
  Al  Al0  1  0.0  0.0  0.0  1.0
  Ru  Ru2  1  0.0  0.0  0.92  1.0
  Ru  Ru3  1  0.0  0.92  0.46  1.0

data_LaAlRu2
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.83
_cell_length_b   3.83
_cell_length_c   5.62
_cell_angle_alpha   109.96
_cell_angle_beta   109.96
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   LaAlRu2
_chemical_formula_sum   'La1 Al1 Ru2'
_cell_volume   72.33
_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  0.46  0.54  0.54  1.0
  Al  Al1  1  0.0  0.0  0.0  1.0
  Ru  Ru2  1  0.54  0.46  0.54  1.0
  Ru  Ru3  1  0.92  0.92  0.92  1.0

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