data_[Ti12Cd4C4]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Ti  1.5400  1.4000  0.8517
  Cd  1.6900  1.5500  1.0900
  C  2.5500  0.7000  0.3000
]
_symmetry_space_group_name_H-M [Cm]
_cell_length_a [19.7245]
_cell_length_b [3.1183]
_cell_length_c [5.1438]
_cell_angle_alpha [90.0000]
_cell_angle_beta [95.5864]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [8]
_chemical_formula_structural [Ti3CdC]
_chemical_formula_sum '[Ti12 Cd4 C4]'
_cell_volume [314.8721]
_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  2  0.0977  0.5000  0.0714  1.0
  Ti  Ti1  2  0.1016  0.0000  0.5692  1.0
  Ti  Ti2  2  0.2156  0.0000  0.2593  1.0
  Ti  Ti3  2  0.2296  0.5000  0.7634  1.0
  Ti  Ti4  2  0.3423  0.5000  0.1622  1.0
  Ti  Ti5  2  0.3490  0.0000  0.6730  1.0
  Cd  Cd6  2  0.4708  0.0000  0.3673  1.0
  Cd  Cd7  2  0.4741  0.5000  0.8704  1.0
  C  C8  2  0.1589  0.5000  0.4235  1.0
  C  C9  2  0.2861  0.0000  0.9722  1.0
]