data_[Hf12Sb12Se12]
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 [Cc]
_cell_length_a [15.1134]
_cell_length_b [6.3255]
_cell_length_c [10.5600]
_cell_angle_alpha [90.0000]
_cell_angle_beta [118.4529]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [9]
_chemical_formula_structural [HfSbSe]
_chemical_formula_sum '[Hf12 Sb12 Se12]'
_cell_volume [887.5871]
_cell_formula_units_Z [12]
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  0.2411  0.1274  0.3681  1
  Hf  Hf1  4  0.3609  0.5116  0.6285  1
  Hf  Hf2  4  0.4652  0.0057  0.3414  1
  Sb  Sb3  4  0.1509  0.4280  0.1232  1
  Sb  Sb4  4  0.1695  0.3276  0.8714  1
  Sb  Sb5  4  0.2538  0.1432  0.6535  1
  Se  Se6  4  0.0416  0.8366  0.7934  1
  Se  Se7  4  0.4034  0.3645  0.4085  1
  Se  Se8  4  0.4136  0.1206  0.0620  1
]