data_[Hf48B16Se32]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Hf  1.3000  1.5500  0.8500
  B  2.0400  0.8500  0.4100
  Se  2.5500  1.1500  1.0133
]
_symmetry_space_group_name_H-M [Fddd]
_cell_length_a [7.6027]
_cell_length_b [10.5127]
_cell_length_c [21.9277]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [70]
_chemical_formula_structural [Hf3BSe2]
_chemical_formula_sum '[Hf48 B16 Se32]'
_cell_volume [1752.5559]
_cell_formula_units_Z [16]
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  32  0.0263  0.2260  0.0921  1
  Hf  Hf1  16  0.0534  0.2500  0.2500  1
  B  B2  16  0.0000  0.0000  0.0837  1
  Se  Se3  16  0.0000  0.0000  0.2558  1
  Se  Se4  16  0.0000  0.0000  0.4209  1
]