data_La4Ir
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   9.73
_cell_length_b   9.73
_cell_length_c   9.73
_cell_angle_alpha   156.03
_cell_angle_beta   156.03
_cell_angle_gamma   34.15
_symmetry_Int_Tables_number   1
_chemical_formula_structural   La4Ir
_chemical_formula_sum   'La4 Ir1'
_cell_volume   151.89
_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  0.02  0.0  0.65  1.0
  La  La2  1  0.0  0.0  0.83  1.0
  La  La3  1  0.0  0.0  0.78  1.0
  La  La4  1  0.0  0.02  0.65  1.0
  Ir  Ir0  1  0.0  0.0  0.0  1.0

data_La4Ir
_symmetry_space_group_name_H-M   Cm
_cell_length_a   5.71
_cell_length_b   5.71
_cell_length_c   9.73
_cell_angle_alpha   90.0
_cell_angle_beta   107.08
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   8
_chemical_formula_structural   La4Ir
_chemical_formula_sum   'La8 Ir2'
_cell_volume   303.79
_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  4  0.14  0.49  0.63  1.0
  La  La1  2  0.28  0.5  0.78  1.0
  La  La2  2  0.33  0.5  0.83  1.0
  Ir  Ir3  2  0.0  0.0  0.0  1.0

La La La La Ir
La La La La Ir 0 3 o o o 1 2 o o o 1 4 o o + 