data_[Na4Sc4Tl4Cl20]
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
  Tl  1.6200  1.9000  1.3325
  Cl  3.1600  1.0000  0.7800
]
_symmetry_space_group_name_H-M [C2/c]
_cell_length_a [8.3054]
_cell_length_b [12.7118]
_cell_length_c [9.6962]
_cell_angle_alpha [90.0000]
_cell_angle_beta [108.5711]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [15]
_chemical_formula_structural [NaScTlCl5]
_chemical_formula_sum '[Na4 Sc4 Tl4 Cl20]'
_cell_volume [970.3876]
_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  0.3162  0.7500  1.0
  Sc  Sc1  4  0.0000  0.0000  0.0000  1.0
  Tl  Tl2  4  0.0000  0.3514  0.2500  1.0
  Cl  Cl3  8  0.0983  0.1804  0.5849  1.0
  Cl  Cl4  8  0.1962  0.4484  0.9483  1.0
  Cl  Cl5  4  0.0000  0.0642  0.2500  1.0
]