data_[Hf2Sn2S8]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Hf  1.3000  1.5500  0.8500
  Sn  1.9600  1.4500  0.8300
  S  2.5800  1.0000  0.8800
]
_symmetry_space_group_name_H-M [C2/m]
_cell_length_a [14.7311]
_cell_length_b [3.6560]
_cell_length_c [6.4387]
_cell_angle_alpha [90.0000]
_cell_angle_beta [114.7978]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [HfSnS4]
_chemical_formula_sum '[Hf2 Sn2 S8]'
_cell_volume [314.7962]
_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  0.0000  0.5000  0.5000  1
  Sn  Sn1  2  0.0000  0.0000  0.0000  1
  S  S2  4  0.1093  0.0000  0.4466  1
  S  S3  4  0.1095  0.5000  0.9397  1
]