data_[Sc8Cr16Ni12C12]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Sc  1.3600  1.6000  0.8850
  Cr  1.6600  1.4000  0.9400
  Ni  1.9100  1.3500  0.7400
  C  2.5500  0.7000  0.3000
]
_symmetry_space_group_name_H-M [C2/c]
_cell_length_a [8.7345]
_cell_length_b [5.0478]
_cell_length_c [12.7870]
_cell_angle_alpha [90.0000]
_cell_angle_beta [103.7085]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [15]
_chemical_formula_structural [Sc2Cr4(NiC)3]
_chemical_formula_sum '[Sc8 Cr16 Ni12 C12]'
_cell_volume [547.7179]
_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  0.0377  0.4190  0.3761  1
  Cr  Cr1  8  0.1100  0.0972  0.5787  1
  Cr  Cr2  8  0.2295  0.0766  0.9212  1
  Ni  Ni3  8  0.2484  0.3389  0.7506  1
  Ni  Ni4  4  0.0000  0.0844  0.7500  1
  C  C5  8  0.0866  0.2407  1.0000  1
  C  C6  4  0.2500  0.2500  0.5000  1
]