data_[Sm2In6I12]
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 [P2_1/c]
_cell_length_a [8.1473]
_cell_length_b [9.2215]
_cell_length_c [13.9252]
_cell_angle_alpha [90.0000]
_cell_angle_beta [121.0005]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [Sm(InI2)3]
_chemical_formula_sum '[Sm2 In6 I12]'
_cell_volume [896.7702]
_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  0.0000  0.0000  0.0000  1
  In  In1  4  0.3158  0.0998  0.7837  1
  In  In2  2  0.5000  0.0000  0.5000  1
  I  I3  4  0.0874  0.0622  0.2404  1
  I  I4  4  0.2402  0.7166  0.0826  1
  I  I5  4  0.3648  0.1677  0.0485  1
]