data_[Rb4Hf4Ni2S12]
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
  S  2.5800  1.0000  0.8800
]
_symmetry_space_group_name_H-M [C2/m]
_cell_length_a [6.3660]
_cell_length_b [10.9872]
_cell_length_c [8.1354]
_cell_angle_alpha [90.0000]
_cell_angle_beta [105.1975]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [Rb2Hf2NiS6]
_chemical_formula_sum '[Rb4 Hf4 Ni2 S12]'
_cell_volume [549.1311]
_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  0.1670  0.0000  1.0
  Hf  Hf1  4  0.0000  0.3327  0.5000  1.0
  Ni  Ni2  2  0.0000  0.0000  0.5000  1.0
  S  S3  8  0.2246  0.1631  0.6783  1.0
  S  S4  4  0.2315  0.5000  0.6773  1.0
]