data_[Hf2Sn2S6]
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 [P2_1/m]
_cell_length_a [8.1673]
_cell_length_b [3.6882]
_cell_length_c [8.3938]
_cell_angle_alpha [90.0000]
_cell_angle_beta [105.3107]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [11]
_chemical_formula_structural [HfSnS3]
_chemical_formula_sum '[Hf2 Sn2 S6]'
_cell_volume [243.8687]
_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  0.1744  0.7500  0.6575  1.0
  Sn  Sn1  2  0.3180  0.2500  0.1964  1.0
  S  S2  2  0.0496  0.7500  0.3394  1.0
  S  S3  2  0.2701  0.7500  0.9684  1.0
  S  S4  2  0.3746  0.2500  0.6324  1.0
]