data_[Zr8Ti16Si12C12]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Zr  1.3300  1.5500  0.8600
  Ti  1.5400  1.4000  0.8517
  Si  1.9000  1.1000  0.5400
  C  2.5500  0.7000  0.3000
]
_symmetry_space_group_name_H-M [C2/c]
_cell_length_a [9.4007]
_cell_length_b [5.4295]
_cell_length_c [13.4385]
_cell_angle_alpha [90.0000]
_cell_angle_beta [103.6224]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [15]
_chemical_formula_structural [Zr2Ti4(SiC)3]
_chemical_formula_sum '[Zr8 Ti16 Si12 C12]'
_cell_volume [666.6250]
_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  0.0463  0.4173  0.3936  1
  Ti  Ti1  8  0.1126  0.0857  0.5867  1
  Ti  Ti2  8  0.2218  0.0824  0.9133  1
  Si  Si3  8  0.2067  0.3779  0.7509  1
  Si  Si4  4  0.0000  0.0070  0.2500  1
  C  C5  8  0.0847  0.2458  0.9998  1
  C  C6  4  0.2500  0.2500  0.5000  1
]