data_[Sc21Se3I36]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Sc  1.3600  1.6000  0.8850
  Se  2.5500  1.1500  1.0133
  I  2.6600  1.4000  1.2733
]
_symmetry_space_group_name_H-M [R-3]
_cell_length_a [15.1261]
_cell_length_b [15.1261]
_cell_length_c [10.1026]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [148]
_chemical_formula_structural [Sc7SeI12]
_chemical_formula_sum '[Sc21 Se3 I36]'
_cell_volume [2001.7835]
_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
[
  Sc  Sc0  18  0.0441  0.8876  0.8551  1
  Sc  Sc1  3  0.0000  0.0000  0.5000  1
  Se  Se2  3  0.0000  0.0000  0.0000  1
  I  I3  18  0.0268  0.4409  0.6630  1
  I  I4  18  0.0511  0.8724  0.3315  1
]