data_LaInIr
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.66
_cell_length_b   4.66
_cell_length_c   3.97
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   LaInIr
_chemical_formula_sum   'La1 In1 Ir1'
_cell_volume   74.58
_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  0.69  0.99  1.0
  In  In0  1  0.0  0.0  0.0  1.0
  Ir  Ir1  1  0.33  0.34  0.0  1.0

data_LaInIr
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.97
_cell_length_b   4.66
_cell_length_c   4.66
_cell_angle_alpha   120.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   LaInIr
_chemical_formula_sum   'La1 In1 Ir1'
_cell_volume   74.58
_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  La0  1  0.99  -0.0  0.69  1.0
  In  In1  1  0.0  0.0  0.0  1.0
  Ir  Ir2  1  -0.0  0.33  0.34  1.0

La In Ir
La In Ir 0 1 o + + 1 2 o o o 