data_[Hf12In4H4]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Hf  1.3000  1.5500  0.8500
  In  1.7800  1.5500  0.9400
  H  2.2000  0.2500  0.0000
]
_symmetry_space_group_name_H-M [I-4m2]
_cell_length_a [5.1079]
_cell_length_b [5.1079]
_cell_length_c [21.5802]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [119]
_chemical_formula_structural [Hf3InH]
_chemical_formula_sum '[Hf12 In4 H4]'
_cell_volume [563.0329]
_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  8  0.0000  0.2514  0.6299  1
  Hf  Hf1  4  0.0000  0.0000  0.1919  1
  In  In2  2  0.0000  0.0000  0.5000  1
  In  In3  2  0.0000  0.5000  0.7500  1
  H  H4  4  0.0000  0.5000  0.1539  1
]