data_[Sm21Pb3I36]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Sm  1.1700  1.8500  1.2290
  Pb  2.3300  1.8000  1.1225
  I  2.6600  1.4000  1.2733
]
_symmetry_space_group_name_H-M [R-3]
_cell_length_a [16.1521]
_cell_length_b [16.1521]
_cell_length_c [10.6366]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [148]
_chemical_formula_structural [Sm7PbI12]
_chemical_formula_sum '[Sm21 Pb3 I36]'
_cell_volume [2403.1923]
_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  0.0500  0.8799  0.8359  1.0
  Sm  Sm1  3  0.0000  0.0000  0.5000  1.0
  Pb  Pb2  3  0.0000  0.0000  0.0000  1.0
  I  I3  18  0.0246  0.4359  0.6676  1.0
  I  I4  18  0.0531  0.8679  0.3411  1.0
]