data_[Hf12P4S2]
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 [P2_1/c]
_cell_length_a [5.8924]
_cell_length_b [6.6257]
_cell_length_c [10.3275]
_cell_angle_alpha [90.0000]
_cell_angle_beta [122.7128]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [Hf6P2S]
_chemical_formula_sum '[Hf12 P4 S2]'
_cell_volume [339.2470]
_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  4  0.0820  0.1930  0.4430  1.0
  Hf  Hf1  4  0.2815  0.6619  0.4360  1.0
  Hf  Hf2  4  0.4087  0.0343  0.2385  1.0
  P  P3  4  0.1636  0.1290  0.7304  1.0
  S  S4  2  0.5000  0.0000  0.5000  1.0
]