data_[Hf4Tl6Cu2Se12]
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
  Cu  1.9000  1.3500  0.8200
  Se  2.5500  1.1500  1.0133
]
_symmetry_space_group_name_H-M [C2/m]
_cell_length_a [6.7390]
_cell_length_b [11.7388]
_cell_length_c [8.1143]
_cell_angle_alpha [90.0000]
_cell_angle_beta [105.9646]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [Hf2Tl3CuSe6]
_chemical_formula_sum '[Hf4 Tl6 Cu2 Se12]'
_cell_volume [617.1525]
_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  4  0.0000  0.3336  0.0000  1.0
  Tl  Tl1  4  0.0000  0.1648  0.5000  1.0
  Tl  Tl2  2  0.0000  0.5000  0.5000  1.0
  Cu  Cu3  2  0.0000  0.0000  0.0000  1.0
  Se  Se4  8  0.2335  0.1701  0.1939  1.0
  Se  Se5  4  0.2296  0.5000  0.1862  1.0
]