data_[Hf12Al4Ge20]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Hf  1.3000  1.5500  0.8500
  Al  1.6100  1.2500  0.6750
  Ge  2.0100  1.2500  0.7700
]
_symmetry_space_group_name_H-M [Amm2]
_cell_length_a [3.7797]
_cell_length_b [3.8371]
_cell_length_c [44.3887]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [38]
_chemical_formula_structural [Hf3AlGe5]
_chemical_formula_sum '[Hf12 Al4 Ge20]'
_cell_volume [643.7867]
_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  2  0.0000  0.0000  0.1333  1.0
  Hf  Hf1  2  0.0000  0.0000  0.4653  1.0
  Hf  Hf2  2  0.0000  0.0000  0.8002  1.0
  Hf  Hf3  2  0.5000  0.0000  0.2000  1.0
  Hf  Hf4  2  0.5000  0.0000  0.5334  1.0
  Hf  Hf5  2  0.5000  0.0000  0.8685  1.0
  Al  Al6  2  0.0000  0.0000  0.2500  1.0
  Al  Al7  2  0.0000  0.0000  0.5834  1.0
  Ge  Ge8  2  0.0000  0.0000  0.0228  1.0
  Ge  Ge9  2  0.0000  0.0000  0.3531  1.0
  Ge  Ge10  2  0.0000  0.0000  0.6882  1.0
  Ge  Ge11  2  0.0000  0.0000  0.9171  1.0
  Ge  Ge12  2  0.5000  0.0000  0.0834  1.0
  Ge  Ge13  2  0.5000  0.0000  0.3102  1.0
  Ge  Ge14  2  0.5000  0.0000  0.4167  1.0
  Ge  Ge15  2  0.5000  0.0000  0.6446  1.0
  Ge  Ge16  2  0.5000  0.0000  0.7498  1.0
  Ge  Ge17  2  0.5000  0.0000  0.9801  1.0
]