data_[Ti12Nb4C4]
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 [9.9096]
_cell_length_b [4.3752]
_cell_length_c [7.5030]
_cell_angle_alpha [90.0000]
_cell_angle_beta [112.0270]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [Ti3NbC]
_chemical_formula_sum '[Ti12 Nb4 C4]'
_cell_volume [301.5609]
_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  4  0.1001  0.0000  0.2013  1.0
  Ti  Ti1  4  0.1427  0.5000  0.9323  1.0
  Ti  Ti2  4  0.1437  0.0000  0.6635  1.0
  Nb  Nb3  4  0.1165  0.5000  0.4517  1.0
  C  C4  4  0.1289  0.0000  0.9371  1.0
]