data_[Ti24Au8C8]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Ti  1.5400  1.4000  0.8517
  Au  2.5400  1.3500  1.0700
  C  2.5500  0.7000  0.3000
]
_symmetry_space_group_name_H-M [C2/c]
_cell_length_a [9.5803]
_cell_length_b [11.7984]
_cell_length_c [5.2035]
_cell_angle_alpha [90.0000]
_cell_angle_beta [92.4810]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [15]
_chemical_formula_structural [Ti3AuC]
_chemical_formula_sum '[Ti24 Au8 C8]'
_cell_volume [587.6150]
_cell_formula_units_Z [8]
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  0.1183  0.3202  0.0523  1.0
  Ti  Ti1  8  0.1196  0.0690  0.0965  1.0
  Ti  Ti2  8  0.1275  0.1874  0.5919  1.0
  Au  Au3  8  0.1383  0.4377  0.5674  1.0
  C  C4  4  0.0000  0.0639  0.7500  1.0
  C  C5  4  0.0000  0.2009  0.2500  1.0
]