data_[Sc6Ir6C6O6]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Sc  1.3600  1.6000  0.8850
  Ir  2.2000  1.3500  0.7650
  C  2.5500  0.7000  0.3000
  O  3.4400  0.6000  1.2600
]
_symmetry_space_group_name_H-M [R-3m]
_cell_length_a [3.2804]
_cell_length_b [3.2804]
_cell_length_c [31.9359]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [166]
_chemical_formula_structural [ScIrCO]
_chemical_formula_sum '[Sc6 Ir6 C6 O6]'
_cell_volume [297.6156]
_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
[
  Sc  Sc0  3  -0.0000  -0.0000  0.5000  1
  Sc  Sc1  3  0.0000  0.0000  0.0000  1
  Ir  Ir2  6  0.0000  0.0000  0.2656  1
  C  C3  6  0.0000  0.0000  0.3821  1
  O  O4  6  0.0000  0.0000  0.1979  1
]