data_[Hf3Tl1Sb5]
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
  Sb  2.0500  1.4500  0.8300
]
_symmetry_space_group_name_H-M [P6/mmm]
_cell_length_a [6.2889]
_cell_length_b [6.2889]
_cell_length_c [7.4600]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [191]
_chemical_formula_structural [Hf3TlSb5]
_chemical_formula_sum '[Hf3 Tl1 Sb5]'
_cell_volume [255.5215]
_cell_formula_units_Z [1]
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  3  0.0000  0.5000  0.5000  1
  Tl  Tl1  1  0.0000  0.0000  0.0000  1
  Sb  Sb2  4  0.3333  0.6667  0.2038  1
  Sb  Sb3  1  0.0000  0.0000  0.5000  1
]