data_[Hf36Al18Tc3]
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
  Tc  1.9000  1.3500  0.7417
]
_symmetry_space_group_name_H-M [R-3]
_cell_length_a [10.1630]
_cell_length_b [10.1630]
_cell_length_c [12.6239]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [148]
_chemical_formula_structural [Hf12Al6Tc]
_chemical_formula_sum '[Hf36 Al18 Tc3]'
_cell_volume [1129.1955]
_cell_formula_units_Z [3]
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  18  0.0384  0.8532  0.8152  1
  Hf  Hf1  18  0.0675  0.2194  0.4131  1
  Al  Al2  18  0.0367  0.5932  0.7058  1
  Tc  Tc3  3  0.0000  0.0000  0.0000  1
]