data_[Hf24Sb12Se4]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Hf  1.3000  1.5500  0.8500
  Sb  2.0500  1.4500  0.8300
  Se  2.5500  1.1500  1.0133
]
_symmetry_space_group_name_H-M [Cmc2_1]
_cell_length_a [10.5483]
_cell_length_b [13.7608]
_cell_length_c [6.5716]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [36]
_chemical_formula_structural [Hf6Sb3Se]
_chemical_formula_sum '[Hf24 Sb12 Se4]'
_cell_volume [953.8974]
_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  8  0.1525  0.4335  0.3272  1
  Hf  Hf1  8  0.1731  0.2435  0.7946  1
  Hf  Hf2  4  0.0000  0.0270  0.7444  1
  Hf  Hf3  4  0.0000  0.2454  0.3732  1
  Sb  Sb4  8  0.1926  0.0923  0.4673  1
  Sb  Sb5  4  0.0000  0.4023  0.6907  1
  Se  Se6  4  0.0000  0.1530  0.0281  1
]