data_[Hf2Ti14Tl6]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Hf  1.3000  1.5500  0.8500
  Ti  1.5400  1.4000  0.8517
  Tl  1.6200  1.9000  1.3325
]
_symmetry_space_group_name_H-M [Immm]
_cell_length_a [4.7964]
_cell_length_b [9.6335]
_cell_length_c [9.6495]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [71]
_chemical_formula_structural [HfTi7Tl3]
_chemical_formula_sum '[Hf2 Ti14 Tl6]'
_cell_volume [445.8702]
_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
[
  Hf  Hf0  2  0.0000  0.5000  0.0000  1
  Ti  Ti1  8  0.0000  0.2822  0.2988  1
  Ti  Ti2  4  0.0000  0.2081  0.0000  1
  Ti  Ti3  2  0.0000  0.0000  0.5000  1
  Tl  Tl4  4  0.0000  0.0000  0.2171  1
  Tl  Tl5  2  0.0000  0.5000  0.5000  1
]