data_[Hf4Ru12C3]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Hf  1.3000  1.5500  0.8500
  Ru  2.2000  1.3000  0.6610
  C  2.5500  0.7000  0.3000
]
_symmetry_space_group_name_H-M [P4/mmm]
_cell_length_a [4.0842]
_cell_length_b [4.0842]
_cell_length_c [15.9892]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [123]
_chemical_formula_structural [Hf4(Ru4C)3]
_chemical_formula_sum '[Hf4 Ru12 C3]'
_cell_volume [266.7126]
_cell_formula_units_Z [1]
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  2  0.0000  0.0000  0.1167  1.0
  Hf  Hf1  2  0.0000  0.0000  0.3726  1.0
  Ru  Ru2  4  0.0000  0.5000  0.2490  1.0
  Ru  Ru3  2  0.0000  0.5000  0.0000  1.0
  Ru  Ru4  2  0.0000  0.5000  0.5000  1.0
  Ru  Ru5  2  0.5000  0.5000  0.1153  1.0
  Ru  Ru6  2  0.5000  0.5000  0.3727  1.0
  C  C7  2  0.5000  0.5000  0.2387  1.0
  C  C8  1  0.5000  0.5000  0.5000  1.0
]