data_[Na6Sm2I12]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Na  0.9300  1.8000  1.1600
  Sm  1.1700  1.8500  1.2290
  I  2.6600  1.4000  1.2733
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [7.8615]
_cell_length_b [8.4318]
_cell_length_c [14.2480]
_cell_angle_alpha [90.0000]
_cell_angle_beta [123.3772]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [Na3SmI6]
_chemical_formula_sum '[Na6 Sm2 I12]'
_cell_volume [788.6732]
_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
[
  Na  Na0  4  0.2999  0.5990  0.2583  1.0
  Na  Na1  2  0.5000  0.0000  0.5000  1.0
  Sm  Sm2  2  0.0000  0.0000  0.0000  1.0
  I  I3  4  0.0895  0.5587  0.7393  1.0
  I  I4  4  0.2474  0.1869  0.5792  1.0
  I  I5  4  0.3946  0.6801  0.5728  1.0
]