data_[Rb8Hf4Ti4S20]
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
  Ti  1.5400  1.4000  0.8517
  S  2.5800  1.0000  0.8800
]
_symmetry_space_group_name_H-M [Cmc2_1]
_cell_length_a [3.8923]
_cell_length_b [19.3054]
_cell_length_c [14.0967]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [36]
_chemical_formula_structural [Rb2HfTiS5]
_chemical_formula_sum '[Rb8 Hf4 Ti4 S20]'
_cell_volume [1059.2571]
_cell_formula_units_Z [4]
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  0.1264  0.6782  1.0
  Rb  Rb1  4  0.0000  0.1292  0.3200  1.0
  Hf  Hf2  4  0.0000  0.2098  0.0288  1.0
  Ti  Ti3  4  0.0000  0.4269  0.4330  1.0
  S  S4  4  0.0000  0.0601  0.0242  1.0
  S  S5  4  0.0000  0.3014  0.6416  1.0
  S  S6  4  0.0000  0.3118  0.3949  1.0
  S  S7  4  0.0000  0.3282  0.0002  1.0
  S  S8  4  0.0000  0.4861  0.3031  1.0
]