data_[Cr32N64]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Cr  1.6600  1.4000  0.9400
  N  3.0400  0.6500  0.6300
]
_symmetry_space_group_name_H-M [C2/m]
_cell_length_a [20.1821]
_cell_length_b [14.8146]
_cell_length_c [8.2678]
_cell_angle_alpha [90.0000]
_cell_angle_beta [101.6507]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [CrN2]
_chemical_formula_sum '[Cr32 N64]'
_cell_volume [2421.0555]
_cell_formula_units_Z [32]
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
[
  Cr  Cr0  8  0.0122  0.3871  0.3023  1
  Cr  Cr1  8  0.1479  0.3865  0.9026  1
  Cr  Cr2  8  0.1608  0.2964  0.2725  1
  Cr  Cr3  8  0.2496  0.3879  0.6239  1
  N  N4  8  0.0645  0.3606  0.8245  1
  N  N5  8  0.0766  0.3149  0.2759  1
  N  N6  8  0.1756  0.3234  0.0804  1
  N  N7  8  0.1829  0.1854  0.3209  1
  N  N8  8  0.1934  0.3664  0.7510  1
  N  N9  8  0.2081  0.3626  0.4252  1
  N  N10  4  0.0000  0.3721  0.5000  1
  N  N11  4  0.0288  0.5000  0.2774  1
  N  N12  4  0.1540  0.5000  0.9479  1
  N  N13  4  0.2261  0.0000  0.3613  1
]