data_[Hf4Tl16]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Hf  1.3000  1.5500  0.8500
  Tl  1.6200  1.9000  1.3325
]
_symmetry_space_group_name_H-M [Pcca]
_cell_length_a [10.7931]
_cell_length_b [19.7297]
_cell_length_c [11.8008]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [54]
_chemical_formula_structural [HfTl4]
_chemical_formula_sum '[Hf4 Tl16]'
_cell_volume [2512.9074]
_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
[
  Hf  Hf0  4  0.2500  0.5000  0.4066  1
  Tl  Tl1  8  0.1156  0.3801  0.3200  1
  Tl  Tl2  4  0.0000  0.5000  0.0000  1
  Tl  Tl3  4  0.2500  0.5000  0.1564  1
]