data_[Hf8Al16Mo12]
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
  Mo  2.1600  1.4500  0.7750
]
_symmetry_space_group_name_H-M [Fmmm]
_cell_length_a [5.2474]
_cell_length_b [9.2109]
_cell_length_c [13.1088]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [69]
_chemical_formula_structural [Hf2Al4Mo3]
_chemical_formula_sum '[Hf8 Al16 Mo12]'
_cell_volume [633.5908]
_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  0.0000  0.3769  1.0
  Al  Al1  16  0.0000  0.1586  0.1746  1.0
  Mo  Mo2  8  0.2500  0.2500  0.0000  1.0
  Mo  Mo3  4  0.0000  0.0000  0.0000  1.0
]