data_LaIr2Ru
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   2.93
_cell_length_b   2.93
_cell_length_c   8.23
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   LaIr2Ru
_chemical_formula_sum   'La1 Ir2 Ru1'
_cell_volume   70.5
_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  La2  1  0.0  0.0  0.12  1.0
  Ir  Ir0  1  0.46  0.46  0.71  1.0
  Ir  Ir1  1  0.46  0.46  0.52  1.0
  Ru  Ru3  1  0.0  0.0  0.0  1.0

data_LaIr2Ru
_symmetry_space_group_name_H-M   Cm
_cell_length_a   4.14
_cell_length_b   4.14
_cell_length_c   8.23
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   8
_chemical_formula_structural   LaIr2Ru
_chemical_formula_sum   'La2 Ir4 Ru2'
_cell_volume   140.99
_cell_formula_units_Z   2
loop_
 _symmetry_equiv_pos_site_id
 _symmetry_equiv_pos_as_xyz
  1  'x, y, z'
  2  'x, -y, z'
  3  'x+1/2, y+1/2, z'
  4  'x+1/2, -y+1/2, 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  2  0.0  0.0  0.12  1.0
  Ru  Ru1  2  0.0  0.0  0.0  1.0
  Ir  Ir2  2  0.46  0.0  0.52  1.0
  Ir  Ir3  2  0.46  0.0  0.71  1.0

La Ir Ir Ru
La Ir Ir Ru 0 3 o o o 1 2 o o o 