data_[Hf12Mg1Al3]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Hf  1.3000  1.5500  0.8500
  Mg  1.3100  1.5000  0.8600
  Al  1.6100  1.2500  0.6750
]
_symmetry_space_group_name_H-M [P4/mmm]
_cell_length_a [4.3605]
_cell_length_b [4.3605]
_cell_length_c [17.4193]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [123]
_chemical_formula_structural [Hf12MgAl3]
_chemical_formula_sum '[Hf12 Mg1 Al3]'
_cell_volume [331.2159]
_cell_formula_units_Z [1]
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  0.0000  0.5000  0.1294  1
  Hf  Hf1  4  0.0000  0.5000  0.3763  1
  Hf  Hf2  2  0.5000  0.5000  0.2529  1
  Hf  Hf3  1  0.5000  0.5000  0.0000  1
  Hf  Hf4  1  0.5000  0.5000  0.5000  1
  Mg  Mg5  1  0.0000  0.0000  0.0000  1
  Al  Al6  2  0.0000  0.0000  0.2512  1
  Al  Al7  1  0.0000  0.0000  0.5000  1
]