data_[Hf4Ni2Se12]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Hf  1.3000  1.5500  0.8500
  Ni  1.9100  1.3500  0.7400
  Se  2.5500  1.1500  1.0133
]
_symmetry_space_group_name_H-M [C2/m]
_cell_length_a [17.7339]
_cell_length_b [3.5804]
_cell_length_c [18.9062]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [Hf2NiSe6]
_chemical_formula_sum '[Hf4 Ni2 Se12]'
_cell_volume [1200.4580]
_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  0.1501  0.0000  0.5234  1
  Ni  Ni1  2  0.0000  0.5000  0.5000  1
  Se  Se2  4  0.0698  0.5000  0.6033  1
  Se  Se3  4  0.1036  0.5000  0.4232  1
  Se  Se4  4  0.2427  0.5000  0.5853  1
]