data_[Hf2B2Se8]
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 [P2_1/m]
_cell_length_a [13.5509]
_cell_length_b [3.3321]
_cell_length_c [20.0602]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [11]
_chemical_formula_structural [HfBSe4]
_chemical_formula_sum '[Hf2 B2 Se8]'
_cell_volume [905.7724]
_cell_formula_units_Z [2]
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  2  0.1232  0.7500  0.5069  1
  B  B1  2  0.3352  0.2500  0.6136  1
  Se  Se2  2  0.0201  0.2500  0.5849  1
  Se  Se3  2  0.2362  0.2500  0.4479  1
  Se  Se4  2  0.2502  0.7500  0.6261  1
  Se  Se5  2  0.4726  0.2500  0.6030  1
]