data_[Hf8H2Se6]
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 [Pmn2_1]
_cell_length_a [9.3114]
_cell_length_b [6.7170]
_cell_length_c [5.0019]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [31]
_chemical_formula_structural [Hf4HSe3]
_chemical_formula_sum '[Hf8 H2 Se6]'
_cell_volume [312.8373]
_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  4  0.2285  0.1781  0.0741  1
  Hf  Hf1  2  0.0000  0.1166  0.5737  1
  Hf  Hf2  2  0.0000  0.8399  0.0760  1
  H  H3  2  0.0000  0.1418  0.9930  1
  Se  Se4  4  0.2380  0.3496  0.5743  1
  Se  Se5  2  0.0000  0.6995  0.5757  1
]