data_[Sc5Ir15C4]
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 [P4/mmm]
_cell_length_a [3.9956]
_cell_length_b [3.9956]
_cell_length_c [21.6248]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [123]
_chemical_formula_structural [Sc5Ir15C4]
_chemical_formula_sum '[Sc5 Ir15 C4]'
_cell_volume [345.2339]
_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
[
  Sc  Sc0  2  0.0000  0.0000  0.0945  1
  Sc  Sc1  2  0.0000  0.0000  0.2987  1
  Sc  Sc2  1  0.0000  0.0000  0.5000  1
  Ir  Ir3  4  0.0000  0.5000  0.2006  1
  Ir  Ir4  4  0.0000  0.5000  0.4067  1
  Ir  Ir5  2  0.0000  0.5000  0.0000  1
  Ir  Ir6  2  0.5000  0.5000  0.0842  1
  Ir  Ir7  2  0.5000  0.5000  0.2914  1
  Ir  Ir8  1  0.5000  0.5000  0.5000  1
  C  C9  2  0.5000  0.5000  0.1737  1
  C  C10  2  0.5000  0.5000  0.3809  1
]