data_[Ti12Co2N6]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Ti  1.5400  1.4000  0.8517
  Co  1.8800  1.3500  0.7683
  N  3.0400  0.6500  0.6300
]
_symmetry_space_group_name_H-M [P2_1/m]
_cell_length_a [9.0452]
_cell_length_b [2.9939]
_cell_length_c [9.5238]
_cell_angle_alpha [90.0000]
_cell_angle_beta [110.2762]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [11]
_chemical_formula_structural [Ti6CoN3]
_chemical_formula_sum '[Ti12 Co2 N6]'
_cell_volume [241.9293]
_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  2  0.0681  0.2500  0.7781  1.0
  Ti  Ti1  2  0.1463  0.7500  0.0592  1.0
  Ti  Ti2  2  0.1588  0.7500  0.5608  1.0
  Ti  Ti3  2  0.2323  0.2500  0.3362  1.0
  Ti  Ti4  2  0.3664  0.7500  0.8700  1.0
  Ti  Ti5  2  0.4634  0.2500  0.6296  1.0
  Co  Co6  2  0.3737  0.2500  0.1107  1.0
  N  N7  2  0.0377  0.2500  0.1434  1.0
  N  N8  2  0.2697  0.2500  0.7158  1.0
  N  N9  2  0.3521  0.7500  0.4781  1.0
]