data_[Sm2In2Sn2I12]
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
  Sn  1.9600  1.4500  0.8300
  I  2.6600  1.4000  1.2733
]
_symmetry_space_group_name_H-M [P-31c]
_cell_length_a [8.0766]
_cell_length_b [8.0766]
_cell_length_c [15.1846]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [163]
_chemical_formula_structural [SmInSnI6]
_chemical_formula_sum '[Sm2 In2 Sn2 I12]'
_cell_volume [857.8064]
_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
[
  Sm  Sm0  2  0.3333  0.6667  0.2500  1.0
  In  In1  2  0.0000  0.0000  0.0000  1.0
  Sn  Sn2  2  0.3333  0.6667  0.7500  1.0
  I  I3  12  0.0090  0.3639  0.1316  1.0
]