data_[Zr16Ta8Al12C12]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Zr  1.3300  1.5500  0.8600
  Ta  1.5000  1.4500  0.8200
  Al  1.6100  1.2500  0.6750
  C  2.5500  0.7000  0.3000
]
_symmetry_space_group_name_H-M [C2/c]
_cell_length_a [9.7539]
_cell_length_b [5.6396]
_cell_length_c [14.5601]
_cell_angle_alpha [90.0000]
_cell_angle_beta [102.9955]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [15]
_chemical_formula_structural [Zr4Ta2(AlC)3]
_chemical_formula_sum '[Zr16 Ta8 Al12 C12]'
_cell_volume [780.4107]
_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  0.1149  0.0788  0.0935  1
  Zr  Zr1  8  0.2163  0.0855  0.4064  1
  Ta  Ta2  8  0.0587  0.5853  0.4192  1
  Al  Al3  8  0.1466  0.4345  0.2487  1
  Al  Al4  4  0.0000  0.1254  0.7500  1
  C  C5  8  0.0808  0.2574  0.5001  1
  C  C6  4  0.2500  0.2500  0.0000  1
]