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 [P4_2/mnm]
_cell_length_a [6.1526]
_cell_length_b [6.1526]
_cell_length_c [11.3891]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [136]
_chemical_formula_structural [Hf2NiSe6]
_chemical_formula_sum '[Hf4 Ni2 Se12]'
_cell_volume [431.1342]
_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  0.0000  0.0000  0.1598  1
  Ni  Ni1  2  0.0000  0.0000  0.5000  1
  Se  Se2  8  0.1894  0.8106  0.3402  1
  Se  Se3  4  0.2130  0.7870  0.0000  1
]