data_[Rb4Hf4Ni2Se12]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Rb  0.8200  2.3500  1.6600
  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 [6.6595]
_cell_length_b [11.4965]
_cell_length_c [8.5149]
_cell_angle_alpha [90.0000]
_cell_angle_beta [105.4555]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [Rb2Hf2NiSe6]
_chemical_formula_sum '[Rb4 Hf4 Ni2 Se12]'
_cell_volume [628.3390]
_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
[
  Rb  Rb0  4  0.0000  0.1680  0.0000  1.0
  Hf  Hf1  4  0.0000  0.3322  0.5000  1.0
  Ni  Ni2  2  0.0000  0.0000  0.5000  1.0
  Se  Se3  8  0.2259  0.1617  0.6813  1.0
  Se  Se4  4  0.2343  0.5000  0.6800  1.0
]