data_[Ti16Al4C4]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Ti  1.5400  1.4000  0.8517
  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 [13.0317]
_cell_length_b [5.1052]
_cell_length_c [5.6719]
_cell_angle_alpha [90.0000]
_cell_angle_beta [105.7997]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [15]
_chemical_formula_structural [Ti4AlC]
_chemical_formula_sum '[Ti16 Al4 C4]'
_cell_volume [363.0927]
_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  0.0994  0.4165  0.9518  1.0
  Ti  Ti1  8  0.1934  0.0822  0.6512  1.0
  Al  Al2  4  0.0000  0.0819  0.2500  1.0
  C  C3  4  0.2500  0.2500  0.0000  1.0
]