data_[Sm18Co3I36]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Sm  1.1700  1.8500  1.2290
  Co  1.8800  1.3500  0.7683
  I  2.6600  1.4000  1.2733
]
_symmetry_space_group_name_H-M [R-3m]
_cell_length_a [11.1831]
_cell_length_b [11.1831]
_cell_length_c [19.4791]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [166]
_chemical_formula_structural [Sm6CoI12]
_chemical_formula_sum '[Sm18 Co3 I36]'
_cell_volume [2109.7351]
_cell_formula_units_Z [3]
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  18  0.0688  0.5344  0.7512  1
  Co  Co1  3  0.0000  0.0000  0.0000  1
  I  I2  18  0.0244  0.5122  0.4023  1
  I  I3  18  0.0793  0.5396  0.0938  1
]