data_[Sm8I16]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Sm  1.1700  1.8500  1.2290
  I  2.6600  1.4000  1.2733
]
_symmetry_space_group_name_H-M [Pbca]
_cell_length_a [7.3757]
_cell_length_b [14.0775]
_cell_length_c [8.2335]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [61]
_chemical_formula_structural [SmI2]
_chemical_formula_sum '[Sm8 I16]'
_cell_volume [854.9005]
_cell_formula_units_Z [8]
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  8  0.1738  0.5949  0.0499  1
  I  I1  8  0.0161  0.5463  0.7066  1
  I  I2  8  0.2012  0.2038  0.3853  1
]