data_[Sc36Mo3C21]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Sc  1.3600  1.6000  0.8850
  Mo  2.1600  1.4500  0.7750
  C  2.5500  0.7000  0.3000
]
_symmetry_space_group_name_H-M [R-3]
_cell_length_a [11.8526]
_cell_length_b [11.8526]
_cell_length_c [8.0433]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [148]
_chemical_formula_structural [Sc12MoC7]
_chemical_formula_sum '[Sc36 Mo3 C21]'
_cell_volume [978.5766]
_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  18  0.0303  0.5872  0.6573  1
  Sc  Sc1  18  0.0482  0.1679  0.3250  1
  Mo  Mo2  3  0.0000  0.0000  0.0000  1
  C  C3  18  0.0490  0.1783  0.8375  1
  C  C4  3  0.0000  0.0000  0.5000  1
]