data_[Sm21Ga3I36]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Sm  1.1700  1.8500  1.2290
  Ga  1.8100  1.3000  0.7600
  I  2.6600  1.4000  1.2733
]
_symmetry_space_group_name_H-M [R-3]
_cell_length_a [15.9712]
_cell_length_b [15.9712]
_cell_length_c [10.6286]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [148]
_chemical_formula_structural [Sm7GaI12]
_chemical_formula_sum '[Sm21 Ga3 I36]'
_cell_volume [2347.9210]
_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  0.0468  0.8824  0.8465  1.0
  Sm  Sm1  3  0.0000  0.0000  0.5000  1.0
  Ga  Ga2  3  0.0000  0.0000  0.0000  1.0
  I  I3  18  0.0223  0.4349  0.6656  1.0
  I  I4  18  0.0519  0.8675  0.3392  1.0
]