data_[Hf5Se10]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Hf  1.3000  1.5500  0.8500
  Se  2.5500  1.1500  1.0133
]
_symmetry_space_group_name_H-M [P31m]
_cell_length_a [9.5644]
_cell_length_b [9.5644]
_cell_length_c [17.9859]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [157]
_chemical_formula_structural [HfSe2]
_chemical_formula_sum '[Hf5 Se10]'
_cell_volume [1424.8869]
_cell_formula_units_Z [5]
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  3  0.0000  0.7379  0.4845  1
  Hf  Hf1  2  0.3333  0.6667  0.4851  1
  Se  Se2  6  0.1980  0.4218  0.5717  1
  Se  Se3  3  0.0000  0.5254  0.4057  1
  Se  Se4  1  0.0000  0.0000  0.4291  1
]