data_[Ti10Al2C12]
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/m]
_cell_length_a [5.3064]
_cell_length_b [9.1890]
_cell_length_c [5.3089]
_cell_angle_alpha [90.0000]
_cell_angle_beta [109.6469]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [Ti5AlC6]
_chemical_formula_sum '[Ti10 Al2 C12]'
_cell_volume [243.7920]
_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  4  0.0000  0.1667  0.5000  1
  Ti  Ti1  4  0.0000  0.3330  0.0000  1
  Ti  Ti2  2  0.0000  0.5000  0.5000  1
  Al  Al3  2  0.0000  0.0000  0.0000  1
  C  C4  8  0.2487  0.3320  0.7503  1
  C  C5  4  0.2480  0.5000  0.2521  1
]