data_[Hf3Ti1S8]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  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 [Pm]
_cell_length_a [6.0501]
_cell_length_b [6.9888]
_cell_length_c [18.2200]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [6]
_chemical_formula_structural [Hf3TiS8]
_chemical_formula_sum '[Hf3 Ti1 S8]'
_cell_volume [770.3902]
_cell_formula_units_Z [1]
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  2  0.5001  0.2527  0.4966  1
  Hf  Hf1  1  0.9969  0.0000  0.4945  1
  Ti  Ti2  1  0.9993  0.5000  0.5128  1
  S  S3  2  0.1607  0.2617  0.4163  1
  S  S4  2  0.1615  0.2531  0.5854  1
  S  S5  1  0.6614  0.0000  0.4098  1
  S  S6  1  0.6638  0.0000  0.5829  1
  S  S7  1  0.6690  0.5000  0.5865  1
  S  S8  1  0.6882  0.5000  0.4170  1
]