data_[Ti12Au6C2]
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/m]
_cell_length_a [9.5611]
_cell_length_b [5.7369]
_cell_length_c [6.6229]
_cell_angle_alpha [90.0000]
_cell_angle_beta [110.1993]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [Ti6Au3C]
_chemical_formula_sum '[Ti12 Au6 C2]'
_cell_volume [340.9297]
_cell_formula_units_Z [2]
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  0.1036  0.2571  0.3687  1
  Ti  Ti1  4  0.1765  0.5000  0.8095  1
  Au  Au2  4  0.1823  0.0000  0.7501  1
  Au  Au3  2  0.0000  0.0000  0.0000  1
  C  C4  2  0.0000  0.5000  0.5000  1
]