data_[Hf4Tl8Se12]
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
  Se  2.5500  1.1500  1.0133
]
_symmetry_space_group_name_H-M [C2/c]
_cell_length_a [12.6506]
_cell_length_b [8.6332]
_cell_length_c [7.2218]
_cell_angle_alpha [90.0000]
_cell_angle_beta [97.3057]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [15]
_chemical_formula_structural [HfTl2Se3]
_chemical_formula_sum '[Hf4 Tl8 Se12]'
_cell_volume [782.3265]
_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  0.0000  0.0787  0.7500  1.0
  Tl  Tl1  8  0.1549  0.3493  0.1579  1.0
  Se  Se2  8  0.1423  0.0350  0.5066  1.0
  Se  Se3  4  0.0000  0.3674  0.7500  1.0
]