data_[Sc4Cu8I24]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Sc  1.3600  1.6000  0.8850
  Cu  1.9000  1.3500  0.8200
  I  2.6600  1.4000  1.2733
]
_symmetry_space_group_name_H-M [C2/c]
_cell_length_a [13.9051]
_cell_length_b [12.6468]
_cell_length_c [7.4741]
_cell_angle_alpha [90.0000]
_cell_angle_beta [100.6371]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [15]
_chemical_formula_structural [Sc(CuI3)2]
_chemical_formula_sum '[Sc4 Cu8 I24]'
_cell_volume [1291.7682]
_cell_formula_units_Z [4]
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  4  0.0000  0.0984  0.7500  1.0
  Cu  Cu1  8  0.1778  0.4237  0.8225  1.0
  I  I2  8  0.1181  0.0771  0.1188  1.0
  I  I3  8  0.1233  0.4138  0.1306  1.0
  I  I4  8  0.1300  0.2463  0.6429  1.0
]