data_[Hf4Ti12Se4]
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 [Pnma]
_cell_length_a [8.7549]
_cell_length_b [3.4369]
_cell_length_c [11.8154]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [62]
_chemical_formula_structural [HfTi3Se]
_chemical_formula_sum '[Hf4 Ti12 Se4]'
_cell_volume [355.5186]
_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  0.1544  0.2500  0.0023  1.0
  Ti  Ti1  4  0.0625  0.2500  0.4148  1.0
  Ti  Ti2  4  0.0724  0.7500  0.2176  1.0
  Ti  Ti3  4  0.1762  0.7500  0.7928  1.0
  Se  Se4  4  0.1538  0.2500  0.6275  1.0
]