data_[Hf2S4]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Hf  1.3000  1.5500  0.8500
  S  2.5800  1.0000  0.8800
]
_symmetry_space_group_name_H-M [P2_1/m]
_cell_length_a [5.0797]
_cell_length_b [3.8131]
_cell_length_c [6.5641]
_cell_angle_alpha [90.0000]
_cell_angle_beta [107.7956]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [11]
_chemical_formula_structural [HfS2]
_chemical_formula_sum '[Hf2 S4]'
_cell_volume [121.0582]
_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  0.1398  0.7500  0.7739  1.0
  S  S1  2  0.2673  0.2500  0.5665  1.0
  S  S2  2  0.2754  0.2500  0.0681  1.0
]