data_[Hf3Ti36Tc18]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Hf  1.3000  1.5500  0.8500
  Ti  1.5400  1.4000  0.8517
  Tc  1.9000  1.3500  0.7417
]
_symmetry_space_group_name_H-M [R-3m]
_cell_length_a [11.5283]
_cell_length_b [11.5283]
_cell_length_c [8.8370]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [166]
_chemical_formula_structural [Hf(Ti2Tc)6]
_chemical_formula_sum '[Hf3 Ti36 Tc18]'
_cell_volume [1017.1009]
_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  3  0.0000  0.0000  0.0000  1
  Ti  Ti1  18  0.0000  0.3792  0.5000  1
  Ti  Ti2  18  0.0870  0.9130  0.3168  1
  Tc  Tc3  18  0.0591  0.5296  0.2504  1
]