data_[Hf4H8Se4]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Hf  1.3000  1.5500  0.8500
  H  2.2000  0.2500  0.0000
  Se  2.5500  1.1500  1.0133
]
_symmetry_space_group_name_H-M [Cm]
_cell_length_a [9.5802]
_cell_length_b [3.4497]
_cell_length_c [6.3700]
_cell_angle_alpha [90.0000]
_cell_angle_beta [107.1982]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [8]
_chemical_formula_structural [HfH2Se]
_chemical_formula_sum '[Hf4 H8 Se4]'
_cell_volume [201.1064]
_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  2  0.2296  0.0000  0.9566  1.0
  Hf  Hf1  2  0.4486  0.0000  0.5654  1.0
  H  H2  2  0.1312  0.5000  0.8122  1.0
  H  H3  2  0.2164  0.5000  0.1183  1.0
  H  H4  2  0.3621  0.5000  0.4579  1.0
  H  H5  2  0.3877  0.0000  0.2395  1.0
  Se  Se6  2  0.1489  0.0000  0.4972  1.0
  Se  Se7  2  0.4430  0.5000  0.9153  1.0
]