data_[Y8Sc12Tl16]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Y  1.2200  1.8000  1.0400
  Sc  1.3600  1.6000  0.8850
  Tl  1.6200  1.9000  1.3325
]
_symmetry_space_group_name_H-M [Cmce]
_cell_length_a [6.8057]
_cell_length_b [16.1647]
_cell_length_c [8.7005]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [64]
_chemical_formula_structural [Y2Sc3Tl4]
_chemical_formula_sum '[Y8 Sc12 Tl16]'
_cell_volume [957.1626]
_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
[
  Y  Y0  8  0.0000  0.1132  0.5793  1.0
  Sc  Sc1  8  0.2500  0.2133  0.2500  1.0
  Sc  Sc2  4  0.0000  0.0000  0.0000  1.0
  Tl  Tl3  8  0.0000  0.1853  0.9536  1.0
  Tl  Tl4  8  0.2500  0.0339  0.2500  1.0
]