data_[Hf6U6Ru6]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Hf  1.3000  1.5500  0.8500
  U  1.3800  1.7500  0.9913
  Ru  2.2000  1.3000  0.6610
]
_symmetry_space_group_name_H-M [R3m]
_cell_length_a [3.4180]
_cell_length_b [3.4180]
_cell_length_c [36.9050]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [160]
_chemical_formula_structural [HfURu]
_chemical_formula_sum '[Hf6 U6 Ru6]'
_cell_volume [373.3912]
_cell_formula_units_Z [6]
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  0.4348  1
  Hf  Hf1  3  0.0000  0.0000  0.6011  1
  U  U2  3  0.0000  0.0000  0.2015  1
  U  U3  3  0.0000  0.0000  0.7019  1
  Ru  Ru4  3  0.0000  0.0000  0.8237  1
  Ru  Ru5  3  0.0000  0.0000  0.9906  1
]