data_[Hf12Ir4C2]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Hf  1.3000  1.5500  0.8500
  Ir  2.2000  1.3500  0.7650
  C  2.5500  0.7000  0.3000
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [6.1265]
_cell_length_b [6.3647]
_cell_length_c [10.6666]
_cell_angle_alpha [90.0000]
_cell_angle_beta [124.1141]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [Hf6Ir2C]
_chemical_formula_sum '[Hf12 Ir4 C2]'
_cell_volume [344.3555]
_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  4  0.1515  0.1940  0.4484  1.0
  Hf  Hf1  4  0.2502  0.7045  0.4472  1.0
  Hf  Hf2  4  0.3567  0.0233  0.2544  1.0
  Ir  Ir3  4  0.2157  0.0712  0.7438  1.0
  C  C4  2  0.5000  0.0000  0.5000  1.0
]