data_[Ti16Cr8Au12N12]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Ti  1.5400  1.4000  0.8517
  Cr  1.6600  1.4000  0.9400
  Au  2.5400  1.3500  1.0700
  N  3.0400  0.6500  0.6300
]
_symmetry_space_group_name_H-M [C2/c]
_cell_length_a [9.0311]
_cell_length_b [5.2250]
_cell_length_c [13.5214]
_cell_angle_alpha [90.0000]
_cell_angle_beta [102.7041]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [15]
_chemical_formula_structural [Ti4Cr2(AuN)3]
_chemical_formula_sum '[Ti16 Cr8 Au12 N12]'
_cell_volume [622.4172]
_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  8  0.1113  0.0872  0.5858  1
  Ti  Ti1  8  0.2235  0.0818  0.9144  1
  Cr  Cr2  8  0.0580  0.4193  0.4320  1
  Au  Au3  8  0.1578  0.4264  0.7510  1
  Au  Au4  4  0.0000  0.1017  0.2500  1
  N  N5  8  0.0855  0.2438  0.0002  1
  N  N6  4  0.2500  0.2500  0.5000  1
]