data_[Hf4Ti8Se20]
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
  Se  2.5500  1.1500  1.0133
]
_symmetry_space_group_name_H-M [Cmcm]
_cell_length_a [5.0881]
_cell_length_b [12.3681]
_cell_length_c [12.4147]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [63]
_chemical_formula_structural [HfTi2Se5]
_chemical_formula_sum '[Hf4 Ti8 Se20]'
_cell_volume [781.2563]
_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  0.1993  0.2500  1
  Ti  Ti1  8  0.0000  0.1670  0.5366  1
  Se  Se2  8  0.0000  0.0414  0.1166  1
  Se  Se3  8  0.0000  0.3391  0.0767  1
  Se  Se4  4  0.0000  0.2351  0.7500  1
]