data_[Ti6Au2N2]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Ti  1.5400  1.4000  0.8517
  Au  2.5400  1.3500  1.0700
  N  3.0400  0.6500  0.6300
]
_symmetry_space_group_name_H-M [P2_1/m]
_cell_length_a [6.1513]
_cell_length_b [3.0598]
_cell_length_c [7.5991]
_cell_angle_alpha [90.0000]
_cell_angle_beta [91.5802]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [11]
_chemical_formula_structural [Ti3AuN]
_chemical_formula_sum '[Ti6 Au2 N2]'
_cell_volume [142.9737]
_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  0.1387  0.2500  0.6249  1.0
  Ti  Ti1  2  0.3510  0.7500  0.9043  1.0
  Ti  Ti2  2  0.4000  0.7500  0.3576  1.0
  Au  Au3  2  0.1239  0.2500  0.1475  1.0
  N  N4  2  0.3707  0.7500  0.6323  1.0
]