data_[Sc16Nb8Fe12C12]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Sc  1.3600  1.6000  0.8850
  Nb  1.6000  1.4500  0.8200
  Fe  1.8300  1.4000  0.8525
  C  2.5500  0.7000  0.3000
]
_symmetry_space_group_name_H-M [C2/c]
_cell_length_a [9.6679]
_cell_length_b [5.5292]
_cell_length_c [13.8418]
_cell_angle_alpha [90.0000]
_cell_angle_beta [102.3700]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [15]
_chemical_formula_structural [Sc4Nb2(FeC)3]
_chemical_formula_sum '[Sc16 Nb8 Fe12 C12]'
_cell_volume [722.7423]
_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  8  0.1114  0.0788  0.0930  1
  Sc  Sc1  8  0.2159  0.0877  0.4060  1
  Nb  Nb2  8  0.0594  0.4209  0.9080  1
  Fe  Fe3  8  0.2190  0.3944  0.2508  1
  Fe  Fe4  4  0.0000  0.2523  0.2500  1
  C  C5  8  0.0779  0.2716  0.5023  1
  C  C6  4  0.2500  0.2500  0.0000  1
]