data_[Sc4Tl4Cu4I20]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Sc  1.3600  1.6000  0.8850
  Tl  1.6200  1.9000  1.3325
  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 [9.7518]
_cell_length_b [12.8770]
_cell_length_c [10.8998]
_cell_angle_alpha [90.0000]
_cell_angle_beta [113.3695]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [15]
_chemical_formula_structural [ScTlCuI5]
_chemical_formula_sum '[Sc4 Tl4 Cu4 I20]'
_cell_volume [1256.4414]
_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  0.0000  0.0000  1
  Tl  Tl1  4  0.0000  0.3601  0.2500  1
  Cu  Cu2  4  0.0000  0.3074  0.7500  1
  I  I3  8  0.1163  0.2012  0.6125  1
  I  I4  8  0.1953  0.4277  0.9364  1
  I  I5  4  0.0000  0.0801  0.2500  1
]