data_[Hf2P4S16]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Hf  1.3000  1.5500  0.8500
  P  2.1900  1.0000  0.5500
  S  2.5800  1.0000  0.8800
]
_symmetry_space_group_name_H-M [C2/m]
_cell_length_a [9.3115]
_cell_length_b [11.4173]
_cell_length_c [5.7978]
_cell_angle_alpha [90.0000]
_cell_angle_beta [94.7160]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [Hf(PS4)2]
_chemical_formula_sum '[Hf2 P4 S16]'
_cell_volume [614.2935]
_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  0.0000  0.0000  1.0
  P  P1  4  0.2224  0.0000  0.4323  1.0
  S  S2  8  0.1274  0.1455  0.2771  1.0
  S  S3  4  0.0594  0.5000  0.6630  1.0
  S  S4  4  0.2366  0.0000  0.7826  1.0
]