data_La2Ir
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.28
_cell_length_b   7.28
_cell_length_c   5.89
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   147.69
_symmetry_Int_Tables_number   1
_chemical_formula_structural   La2Ir
_chemical_formula_sum   'La4 Ir2'
_cell_volume   167.09
_cell_formula_units_Z   2
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  0.03  0.6  0.42  1.0
  La  La3  1  0.03  0.35  0.47  1.0
  La  La4  1  0.03  0.65  0.42  1.0
  La  La5  1  0.03  0.4  0.47  1.0
  Ir  Ir0  1  0.03  0.52  0.42  1.0
  Ir  Ir1  1  0.03  0.48  0.47  1.0

data_La2Ir
_symmetry_space_group_name_H-M   P-1
_cell_length_a   4.05
_cell_length_b   5.89
_cell_length_c   7.28
_cell_angle_alpha   90.0
_cell_angle_beta   106.16
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   2
_chemical_formula_structural   La2Ir
_chemical_formula_sum   'La4 Ir2'
_cell_volume   167.09
_cell_formula_units_Z   2
loop_
 _symmetry_equiv_pos_site_id
 _symmetry_equiv_pos_as_xyz
  1  'x, y, z'
  2  '-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  2  0.35  0.47  0.85  1.0
  La  La1  2  0.4  0.47  0.9  1.0
  Ir  Ir2  2  0.48  0.47  0.98  1.0

La La La La Ir Ir
La La La La Ir Ir 0 2 o o o 1 3 o o o 4 5 o o o 