data_[Sm4Pb2I3]
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 [P-3m1]
_cell_length_a [4.5345]
_cell_length_b [4.5345]
_cell_length_c [18.6815]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [164]
_chemical_formula_structural [Sm4Pb2I3]
_chemical_formula_sum '[Sm4 Pb2 I3]'
_cell_volume [332.6579]
_cell_formula_units_Z [1]
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  0.2922  1
  Sm  Sm1  2  0.3333  0.6667  0.8903  1
  Pb  Pb2  2  0.3333  0.6667  0.1987  1
  I  I3  2  0.3333  0.6667  0.6051  1
  I  I4  1  0.0000  0.0000  0.0000  1
]