data_[Hf12Al2Mo2]
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 [C2/m]
_cell_length_a [10.5875]
_cell_length_b [4.9490]
_cell_length_c [6.6251]
_cell_angle_alpha [90.0000]
_cell_angle_beta [108.3167]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [Hf6AlMo]
_chemical_formula_sum '[Hf12 Al2 Mo2]'
_cell_volume [329.5467]
_cell_formula_units_Z [2]
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  0.0005  0.5000  0.7587  1
  Hf  Hf1  4  0.2290  0.0000  0.8754  1
  Hf  Hf2  4  0.2298  0.0000  0.3554  1
  Al  Al3  2  0.0000  0.0000  0.5000  1
  Mo  Mo4  2  0.0000  0.0000  0.0000  1
]