data_CrN2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.78
_cell_length_b   7.78
_cell_length_c   7.8
_cell_angle_alpha   104.44
_cell_angle_beta   104.44
_cell_angle_gamma   119.95
_symmetry_Int_Tables_number   1
_chemical_formula_structural   CrN2
_chemical_formula_sum   'Cr8 N16'
_cell_volume   354.5
_cell_formula_units_Z   8
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  1  0.87  0.45  0.88  1.0
  Cr  Cr1  1  0.08  0.45  0.26  1.0
  Cr  Cr2  1  0.02  0.55  0.88  1.0
  Cr  Cr3  1  0.82  0.55  0.5  1.0
  Cr  Cr4  1  0.78  0.11  0.25  1.0
  Cr  Cr5  1  0.06  0.11  0.13  1.0
  Cr  Cr6  1  0.11  0.89  0.51  1.0
  Cr  Cr7  1  0.84  0.89  0.63  1.0
  N  N8  1  0.06  0.0  0.38  1.0
  N  N9  1  0.0  0.0  0.0  1.0
  N  N10  1  0.92  0.67  0.69  1.0
  N  N11  1  0.98  0.33  0.07  1.0
  N  N12  1  0.4  0.58  0.1  1.0
  N  N13  1  0.44  0.58  0.28  1.0
  N  N14  1  0.49  0.42  0.67  1.0
  N  N15  1  0.46  0.42  0.48  1.0
  N  N16  1  0.15  0.48  0.58  1.0
  N  N17  1  0.81  0.48  0.56  1.0
  N  N18  1  0.75  0.52  0.18  1.0
  N  N19  1  0.09  0.52  0.2  1.0
  N  N20  1  0.08  0.17  0.62  1.0
  N  N21  1  0.87  0.17  0.52  1.0
  N  N22  1  0.81  0.83  0.14  1.0
  N  N23  1  0.03  0.83  0.24  1.0

data_CrN2
_symmetry_space_group_name_H-M   P1
_cell_length_a   7.78
_cell_length_b   7.78
_cell_length_c   7.8
_cell_angle_alpha   104.44
_cell_angle_beta   104.44
_cell_angle_gamma   119.95
_symmetry_Int_Tables_number   1
_chemical_formula_structural   CrN2
_chemical_formula_sum   'Cr8 N16'
_cell_volume   354.5
_cell_formula_units_Z   8
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  1  0.02  0.55  0.88  1.0
  Cr  Cr1  1  0.06  0.11  0.13  1.0
  Cr  Cr2  1  0.08  0.45  0.26  1.0
  Cr  Cr3  1  0.11  0.89  0.51  1.0
  Cr  Cr4  1  0.78  0.11  0.25  1.0
  Cr  Cr5  1  0.82  0.55  0.5  1.0
  Cr  Cr6  1  0.84  0.89  0.63  1.0
  Cr  Cr7  1  0.87  0.45  0.88  1.0
  N  N8  1  0.0  0.0  0.0  1.0
  N  N9  1  0.03  0.83  0.24  1.0
  N  N10  1  0.06  0.0  0.38  1.0
  N  N11  1  0.08  0.17  0.62  1.0
  N  N12  1  0.09  0.52  0.2  1.0
  N  N13  1  0.15  0.48  0.58  1.0
  N  N14  1  0.4  0.58  0.1  1.0
  N  N15  1  0.44  0.58  0.28  1.0
  N  N16  1  0.46  0.42  0.48  1.0
  N  N17  1  0.49  0.42  0.67  1.0
  N  N18  1  0.75  0.52  0.18  1.0
  N  N19  1  0.81  0.48  0.56  1.0
  N  N20  1  0.81  0.83  0.14  1.0
  N  N21  1  0.87  0.17  0.52  1.0
  N  N22  1  0.92  0.67  0.69  1.0
  N  N23  1  0.98  0.33  0.07  1.0

Cr Cr Cr Cr Cr Cr Cr Cr N N N N N N N N N N N N N N N N
Cr Cr Cr Cr Cr Cr Cr Cr N N N N N N N N N N N N N N N N 0 2 + o o 0 18 o o + 1 19 o o o 1 11 - o o 1 16 o o o 2 16 o o o 3 17 o o o 3 7 o o o 3 10 o o o 3 18 o o o 4 22 o - o 4 21 o o o 4 16 + o o 5 9 o o o 6 23 o o o 6 8 o + o 6 7 - o o 6 18 - o o 7 21 o + o 7 10 o o o 7 20 + + o 7 9 + + + 8 23 o - o 8 20 o o o 8 22 - - o 10 17 o o o 11 19 + o o 12 13 o o o 14 15 o o o 16 21 - o o 16 17 - o o 16 20 o o o 18 22 o o o 18 23 + o o 18 19 + o o 20 21 - o o 22 23 + o o 