data_La3Ir
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   8.14
_cell_length_b   8.14
_cell_length_c   4.07
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   104.5
_symmetry_Int_Tables_number   1
_chemical_formula_structural   La3Ir
_chemical_formula_sum   'La6 Ir2'
_cell_volume   260.81
_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  0.98  0.88  0.02  1.0
  La  La3  1  0.98  0.12  0.05  1.0
  La  La4  1  0.14  0.71  0.02  1.0
  La  La5  1  0.82  0.29  0.05  1.0
  La  La6  1  0.14  0.29  0.05  1.0
  La  La7  1  0.82  0.71  0.02  1.0
  Ir  Ir0  1  0.98  0.13  0.02  1.0
  Ir  Ir1  1  0.98  0.87  0.05  1.0

data_La3Ir
_symmetry_space_group_name_H-M   P-1
_cell_length_a   4.07
_cell_length_b   8.14
_cell_length_c   8.14
_cell_angle_alpha   104.5
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   2
_chemical_formula_structural   La3Ir
_chemical_formula_sum   'La6 Ir2'
_cell_volume   260.81
_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  0.02  0.66  0.29  1.0
  La  La1  2  0.02  0.34  0.29  1.0
  La  La2  2  0.02  0.5  0.12  1.0
  Ir  Ir3  2  0.02  0.5  0.87  1.0

La La La La La La Ir Ir