data_[Hf12Cr2Ru10]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Hf  1.3000  1.5500  0.8500
  Cr  1.6600  1.4000  0.9400
  Ru  2.2000  1.3000  0.6610
]
_symmetry_space_group_name_H-M [Immm]
_cell_length_a [4.5847]
_cell_length_b [6.4706]
_cell_length_c [13.7422]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [71]
_chemical_formula_structural [Hf6CrRu5]
_chemical_formula_sum '[Hf12 Cr2 Ru10]'
_cell_volume [407.6746]
_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  8  0.0000  0.2490  0.1658  1
  Hf  Hf1  4  0.0000  0.2521  0.5000  1
  Cr  Cr2  2  0.0000  0.0000  0.0000  1
  Ru  Ru3  4  0.0000  0.0000  0.3331  1
  Ru  Ru4  4  0.0000  0.5000  0.3334  1
  Ru  Ru5  2  0.0000  0.5000  0.0000  1
]