data_[Sc8Tl6]
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
]
_symmetry_space_group_name_H-M [I4/mmm]
_cell_length_a [3.8583]
_cell_length_b [3.8583]
_cell_length_c [22.8331]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [139]
_chemical_formula_structural [Sc4Tl3]
_chemical_formula_sum '[Sc8 Tl6]'
_cell_volume [339.9064]
_cell_formula_units_Z [2]
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  0.1451  1
  Sc  Sc1  4  0.0000  0.0000  0.4281  1
  Tl  Tl2  4  0.0000  0.0000  0.2886  1
  Tl  Tl3  2  0.0000  0.0000  0.0000  1
]