data_[Ti8Nb16Zn12C12]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Ti  1.5400  1.4000  0.8517
  Nb  1.6000  1.4500  0.8200
  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 [9.3665]
_cell_length_b [5.4153]
_cell_length_c [14.0838]
_cell_angle_alpha [90.0000]
_cell_angle_beta [102.8114]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [15]
_chemical_formula_structural [Ti2Nb4(ZnC)3]
_chemical_formula_sum '[Ti8 Nb16 Zn12 C12]'
_cell_volume [696.5853]
_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
[
  Ti  Ti0  8  0.0544  0.4171  0.4147  1
  Nb  Nb1  8  0.1123  0.0843  0.5875  1
  Nb  Nb2  8  0.2217  0.0828  0.9125  1
  Zn  Zn3  8  0.1757  0.4067  0.7502  1
  Zn  Zn4  4  0.0000  0.0675  0.2500  1
  C  C5  8  0.0823  0.2534  1.0000  1
  C  C6  4  0.2500  0.2500  0.5000  1
]