data_[Sc12Ir4C16]
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
]
_symmetry_space_group_name_H-M [C2/m]
_cell_length_a [5.6260]
_cell_length_b [12.2876]
_cell_length_c [5.6253]
_cell_angle_alpha [90.0000]
_cell_angle_beta [104.8731]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [Sc3IrC4]
_chemical_formula_sum '[Sc12 Ir4 C16]'
_cell_volume [375.8465]
_cell_formula_units_Z [4]
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  4  0.0000  0.1896  0.0000  1.0
  Sc  Sc1  4  0.0000  0.3086  0.5000  1.0
  Sc  Sc2  4  0.2388  0.0000  0.7632  1.0
  Ir  Ir3  4  0.2292  0.5000  0.7282  1.0
  C  C4  8  0.0811  0.6288  0.9184  1.0
  C  C5  8  0.0811  0.1277  0.4185  1.0
]