data_La3Ir
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   9.98
_cell_length_b   9.98
_cell_length_c   9.98
_cell_angle_alpha   23.49
_cell_angle_beta   23.49
_cell_angle_gamma   23.49
_symmetry_Int_Tables_number   1
_chemical_formula_structural   La3Ir
_chemical_formula_sum   'La3 Ir1'
_cell_volume   138.75
_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  0.0  0.0  0.49  1.0
  La  La2  1  0.0  0.0  0.0  1.0
  La  La3  1  0.0  0.0  0.62  1.0
  Ir  Ir0  1  0.0  0.0  0.55  1.0

data_La3Ir
_symmetry_space_group_name_H-M   Cm
_cell_length_a   7.04
_cell_length_b   4.06
_cell_length_c   9.98
_cell_angle_alpha   90.0
_cell_angle_beta   103.6
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   8
_chemical_formula_structural   La3Ir
_chemical_formula_sum   'La6 Ir2'
_cell_volume   277.5
_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  0.0  1.0
  La  La1  2  0.0  0.0  0.38  1.0
  La  La2  2  0.0  0.0  0.51  1.0
  Ir  Ir3  2  0.0  0.0  0.45  1.0

La La La Ir