data_[Hf8P4H12]
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
  H  2.2000  0.2500  0.0000
]
_symmetry_space_group_name_H-M [C2/m]
_cell_length_a [12.8177]
_cell_length_b [3.3243]
_cell_length_c [6.4417]
_cell_angle_alpha [90.0000]
_cell_angle_beta [112.8145]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [Hf2PH3]
_chemical_formula_sum '[Hf8 P4 H12]'
_cell_volume [253.0049]
_cell_formula_units_Z [4]
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  0.0298  0.5000  0.2526  1
  Hf  Hf1  4  0.2063  0.0000  0.7313  1
  P  P2  4  0.1250  0.0000  0.0564  1
  H  H3  4  0.0738  0.0000  0.4415  1
  H  H4  4  0.1063  0.5000  0.6686  1
  H  H5  4  0.1947  0.5000  0.4760  1
]