data_[La3Sm3Ir3I3]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  La  1.1000  1.9500  1.1720
  Sm  1.1700  1.8500  1.2290
  Ir  2.2000  1.3500  0.7650
  I  2.6600  1.4000  1.2733
]
_symmetry_space_group_name_H-M [R3m]
_cell_length_a [4.2157]
_cell_length_b [4.2157]
_cell_length_c [24.6223]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [160]
_chemical_formula_structural [LaSmIrI]
_chemical_formula_sum '[La3 Sm3 Ir3 I3]'
_cell_volume [378.9728]
_cell_formula_units_Z [3]
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  3  0.0000  0.0000  0.3604  1.0
  Sm  Sm1  3  0.0000  0.0000  0.1486  1.0
  Ir  Ir2  3  0.0000  0.0000  0.7551  1.0
  I  I3  3  0.0000  0.0000  0.5833  1.0
]