data_[Ti4Nb2C2]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Ti  1.5400  1.4000  0.8517
  Nb  1.6000  1.4500  0.8200
  C  2.5500  0.7000  0.3000
]
_symmetry_space_group_name_H-M [C2/m]
_cell_length_a [5.1412]
_cell_length_b [3.0620]
_cell_length_c [7.5233]
_cell_angle_alpha [90.0000]
_cell_angle_beta [103.7375]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [Ti2NbC]
_chemical_formula_sum '[Ti4 Nb2 C2]'
_cell_volume [115.0455]
_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  0.1104  0.0000  0.3368  1.0
  Nb  Nb1  2  0.0000  0.5000  0.0000  1.0
  C  C2  2  0.0000  0.5000  0.5000  1.0
]