data_[Hf2P4S12]
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 [P1]
_cell_length_a [7.1391]
_cell_length_b [7.1391]
_cell_length_c [11.6619]
_cell_angle_alpha [101.7549]
_cell_angle_beta [101.7549]
_cell_angle_gamma [109.5370]
_symmetry_Int_Tables_number [1]
_chemical_formula_structural [Hf(PS3)2]
_chemical_formula_sum '[Hf2 P4 S12]'
_cell_volume [524.0584]
_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  1  0.1066  0.5983  0.2028  1
  Hf  Hf1  1  0.8578  0.8529  0.7011  1
  P  P2  1  0.5165  0.6459  0.3779  1
  P  P3  1  0.8604  0.7283  0.3732  1
  P  P4  1  0.8879  0.2673  0.8703  1
  P  P5  1  0.9879  0.6119  0.8746  1
  S  S6  1  0.0043  0.9570  0.5385  1
  S  S7  1  0.0967  0.6668  0.7325  1
  S  S8  1  0.1375  0.1819  0.8546  1
  S  S9  1  0.2048  0.7640  0.0377  1
  S  S10  1  0.3294  0.3860  0.2352  1
  S  S11  1  0.4332  0.8847  0.3578  1
  S  S12  1  0.5297  0.5833  0.5421  1
  S  S13  1  0.6352  0.0657  0.7327  1
  S  S14  1  0.7156  0.6641  0.8506  1
  S  S15  1  0.8253  0.2691  0.0364  1
  S  S16  1  0.9099  0.4653  0.3535  1
  S  S17  1  0.9159  0.8520  0.2335  1
]