data_[Sm4In8I20]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Sm  1.1700  1.8500  1.2290
  In  1.7800  1.5500  0.9400
  I  2.6600  1.4000  1.2733
]
_symmetry_space_group_name_H-M [Pnma]
_cell_length_a [14.2283]
_cell_length_b [9.7213]
_cell_length_c [9.1877]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [62]
_chemical_formula_structural [SmIn2I5]
_chemical_formula_sum '[Sm4 In8 I20]'
_cell_volume [1270.8169]
_cell_formula_units_Z [4]
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
[
  Sm  Sm0  4  0.0045  0.7500  0.9179  1
  In  In1  8  0.1763  0.0048  0.4425  1
  I  I2  8  0.0762  0.0462  0.8308  1
  I  I3  4  0.0049  0.7500  0.5687  1
  I  I4  4  0.1858  0.7500  0.1183  1
  I  I5  4  0.2101  0.2500  0.1607  1
]