data_[Hf2Te2S8]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Hf  1.3000  1.5500  0.8500
  Te  2.1000  1.4000  1.2933
  S  2.5800  1.0000  0.8800
]
_symmetry_space_group_name_H-M [P2_1/m]
_cell_length_a [13.0656]
_cell_length_b [3.7250]
_cell_length_c [18.0692]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [11]
_chemical_formula_structural [HfTeS4]
_chemical_formula_sum '[Hf2 Te2 S8]'
_cell_volume [879.4162]
_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  2  0.3797  0.2500  0.4958  1
  Te  Te1  2  0.1298  0.7500  0.4997  1
  S  S2  2  0.0453  0.2500  0.5842  1
  S  S3  2  0.2207  0.2500  0.4151  1
  S  S4  2  0.2993  0.7500  0.5766  1
  S  S5  2  0.4628  0.7500  0.4196  1
]