data_[Sc18Al3C9]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Sc  1.3600  1.6000  0.8850
  Al  1.6100  1.2500  0.6750
  C  2.5500  0.7000  0.3000
]
_symmetry_space_group_name_H-M [R3]
_cell_length_a [6.0250]
_cell_length_b [6.0250]
_cell_length_c [16.3262]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [146]
_chemical_formula_structural [Sc6AlC3]
_chemical_formula_sum '[Sc18 Al3 C9]'
_cell_volume [513.2543]
_cell_formula_units_Z [3]
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  9  0.0026  0.3490  0.5934  1
  Sc  Sc1  9  0.1241  0.7800  0.4206  1
  Al  Al2  3  0.0000  0.0000  0.1083  1
  C  C3  3  0.0000  0.0000  0.3324  1
  C  C4  3  0.0000  0.0000  0.6601  1
  C  C5  3  0.0000  0.0000  0.8572  1
]