data_[Ir6C6]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Ir  2.2000  1.3500  0.7650
  C  2.5500  0.7000  0.3000
]
_symmetry_space_group_name_H-M [Cm]
_cell_length_a [6.7875]
_cell_length_b [2.8252]
_cell_length_c [7.3213]
_cell_angle_alpha [90.0000]
_cell_angle_beta [105.5355]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [8]
_chemical_formula_structural [IrC]
_chemical_formula_sum '[Ir6 C6]'
_cell_volume [135.2629]
_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
[
  Ir  Ir0  2  0.0431  0.0000  0.6730  1
  Ir  Ir1  2  0.1874  0.5000  0.3766  1
  Ir  Ir2  2  0.2458  0.5000  0.0176  1
  C  C3  2  0.0132  0.0000  0.9373  1
  C  C4  2  0.3091  0.0000  0.5953  1
  C  C5  2  0.3680  0.0000  0.2335  1
]