data_[Sc20Tl8As8]
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
  As  2.1800  1.1500  0.6600
]
_symmetry_space_group_name_H-M [Cmce]
_cell_length_a [14.4811]
_cell_length_b [7.4685]
_cell_length_c [7.3739]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [64]
_chemical_formula_structural [Sc5(TlAs)2]
_chemical_formula_sum '[Sc20 Tl8 As8]'
_cell_volume [797.4995]
_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  16  0.1236  0.1634  0.3401  1
  Sc  Sc1  4  0.0000  0.0000  0.0000  1
  Tl  Tl2  8  0.2122  0.0000  0.0000  1
  As  As3  8  0.0000  0.1456  0.6472  1
]