data_[Hf2Ti4Tl6Se12]
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
  Se  2.5500  1.1500  1.0133
]
_symmetry_space_group_name_H-M [C2/m]
_cell_length_a [6.3267]
_cell_length_b [10.9456]
_cell_length_c [9.0332]
_cell_angle_alpha [90.0000]
_cell_angle_beta [103.5954]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [HfTi2(TlSe2)3]
_chemical_formula_sum '[Hf2 Ti4 Tl6 Se12]'
_cell_volume [608.0231]
_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  0.0000  0.0000  1.0
  Ti  Ti1  4  0.0000  0.3333  0.0000  1.0
  Tl  Tl2  4  0.0000  0.1656  0.5000  1.0
  Tl  Tl3  2  0.0000  0.5000  0.5000  1.0
  Se  Se4  8  0.2307  0.1710  0.1786  1.0
  Se  Se5  4  0.2176  0.5000  0.1783  1.0
]