data_[Hf16Co48H16]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Hf  1.3000  1.5500  0.8500
  Co  1.8800  1.3500  0.7683
  H  2.2000  0.2500  0.0000
]
_symmetry_space_group_name_H-M [Fd-3m]
_cell_length_a [9.7127]
_cell_length_b [9.7127]
_cell_length_c [9.7127]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [227]
_chemical_formula_structural [HfCo3H]
_chemical_formula_sum '[Hf16 Co48 H16]'
_cell_volume [916.2485]
_cell_formula_units_Z [16]
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  16  0.1250  0.1250  0.1250  1
  Co  Co1  48  0.0000  0.0000  0.3173  1
  H  H2  16  0.1250  0.1250  0.6250  1
]