data_[Zr16Sc8Zn12C12]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Zr  1.3300  1.5500  0.8600
  Sc  1.3600  1.6000  0.8850
  Zn  1.6500  1.3500  0.8800
  C  2.5500  0.7000  0.3000
]
_symmetry_space_group_name_H-M [C2/c]
_cell_length_a [9.9300]
_cell_length_b [5.7382]
_cell_length_c [15.0523]
_cell_angle_alpha [90.0000]
_cell_angle_beta [102.9375]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [15]
_chemical_formula_structural [Zr4Sc2(ZnC)3]
_chemical_formula_sum '[Zr16 Sc8 Zn12 C12]'
_cell_volume [835.9143]
_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
[
  Zr  Zr0  8  0.1113  0.0890  0.0837  1
  Zr  Zr1  8  0.2245  0.0815  0.4162  1
  Sc  Sc2  8  0.0490  0.5797  0.4069  1
  Zn  Zn3  8  0.2372  0.3478  0.2498  1
  Zn  Zn4  4  0.0000  0.0720  0.2500  1
  C  C5  8  0.0840  0.2482  0.5002  1
  C  C6  4  0.2500  0.2500  0.0000  1
]