data_[Ti12Cu6N2]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Ti  1.5400  1.4000  0.8517
  Cu  1.9000  1.3500  0.8200
  N  3.0400  0.6500  0.6300
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [5.4933]
_cell_length_b [7.0584]
_cell_length_c [8.5083]
_cell_angle_alpha [90.0000]
_cell_angle_beta [117.2028]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [Ti6Cu3N]
_chemical_formula_sum '[Ti12 Cu6 N2]'
_cell_volume [293.4117]
_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  0.0651  0.0661  0.2471  1
  Ti  Ti1  4  0.2030  0.7444  0.0739  1
  Ti  Ti2  4  0.3669  0.1371  0.0379  1
  Cu  Cu3  4  0.3117  0.0980  0.7067  1
  Cu  Cu4  2  0.5000  0.0000  0.5000  1
  N  N5  2  0.0000  0.0000  0.0000  1
]