data_[Na4Sc4Cu8I24]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Na  0.9300  1.8000  1.1600
  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 [13.8171]
_cell_length_b [13.2523]
_cell_length_c [7.5253]
_cell_angle_alpha [90.0000]
_cell_angle_beta [98.7589]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [15]
_chemical_formula_structural [NaSc(CuI3)2]
_chemical_formula_sum '[Na4 Sc4 Cu8 I24]'
_cell_volume [1361.8745]
_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
[
  Na  Na0  4  0.0000  0.0836  0.2500  1.0
  Sc  Sc1  4  0.0000  0.2656  0.7500  1.0
  Cu  Cu2  8  0.1746  0.4142  0.2987  1.0
  I  I3  8  0.1187  0.2593  0.0982  1.0
  I  I4  8  0.1268  0.1027  0.6402  1.0
  I  I5  8  0.1287  0.4170  0.6247  1.0
]