data_CrN2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   16.23
_cell_length_b   16.23
_cell_length_c   16.23
_cell_angle_alpha   159.82
_cell_angle_beta   124.78
_cell_angle_gamma   59.4
_symmetry_Int_Tables_number   1
_chemical_formula_structural   CrN2
_chemical_formula_sum   'Cr16 N32'
_cell_volume   1206.87
_cell_formula_units_Z   16
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  0.84  0.43  0.11  1.0
  Cr  Cr1  1  0.0  0.43  0.99  1.0
  Cr  Cr2  1  0.0  0.09  0.99  1.0
  Cr  Cr3  1  0.84  0.09  0.11  1.0
  Cr  Cr4  1  0.84  0.24  0.38  1.0
  Cr  Cr5  1  0.0  0.28  0.72  1.0
  Cr  Cr6  1  0.0  0.11  0.63  1.0
  Cr  Cr7  1  0.0  0.59  0.57  1.0
  Cr  Cr8  1  0.84  0.41  0.47  1.0
  Cr  Cr9  1  0.84  0.94  0.53  1.0
  Cr  Cr10  1  0.84  0.76  0.23  1.0
  Cr  Cr11  1  0.0  0.76  0.87  1.0
  Cr  Cr12  1  0.84  0.71  0.96  1.0
  Cr  Cr13  1  0.0  0.71  0.14  1.0
  Cr  Cr14  1  0.0  0.81  0.14  1.0
  Cr  Cr15  1  0.84  0.81  0.96  1.0
  N  N16  1  0.84  0.76  0.67  1.0
  N  N17  1  0.0  0.76  0.43  1.0
  N  N18  1  0.84  0.17  0.24  1.0
  N  N19  1  0.0  0.17  0.86  1.0
  N  N20  1  0.0  0.35  0.86  1.0
  N  N21  1  0.84  0.35  0.24  1.0
  N  N22  1  0.42  0.76  0.28  1.0
  N  N23  1  0.43  0.76  0.82  1.0
  N  N24  1  0.42  0.28  0.72  1.0
  N  N25  1  0.43  0.24  0.38  1.0
  N  N26  1  0.58  0.73  0.05  1.0
  N  N27  1  0.42  0.73  0.05  1.0
  N  N28  1  0.42  0.32  0.95  1.0
  N  N29  1  0.42  0.8  0.05  1.0
  N  N30  1  0.84  0.36  0.66  1.0
  N  N31  1  0.0  0.36  0.44  1.0
  N  N32  1  0.0  0.17  0.44  1.0
  N  N33  1  0.84  0.17  0.66  1.0
  N  N34  1  0.0  0.52  0.0  1.0
  N  N35  1  0.0  0.0  0.0  1.0
  N  N36  1  0.84  0.68  0.43  1.0
  N  N37  1  0.0  0.72  0.67  1.0
  N  N38  1  0.0  0.85  0.67  1.0
  N  N39  1  0.84  0.8  0.43  1.0
  N  N40  1  0.42  0.55  0.43  1.0
  N  N41  1  0.42  0.55  0.67  1.0
  N  N42  1  0.58  0.55  0.67  1.0
  N  N43  1  0.42  0.03  0.53  1.0
  N  N44  1  0.42  0.97  0.67  1.0
  N  N45  1  0.42  0.97  0.43  1.0
  N  N46  1  0.27  0.97  0.43  1.0
  N  N47  1  0.42  0.49  0.57  1.0

data_CrN2
_symmetry_space_group_name_H-M   P1
_cell_length_a   5.69
_cell_length_b   15.05
_cell_length_c   16.23
_cell_angle_alpha   117.61
_cell_angle_beta   100.09
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   CrN2
_chemical_formula_sum   'Cr16 N32'
_cell_volume   1206.87
_cell_formula_units_Z   16
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  0.01  0.1  0.1  1.0
  Cr  Cr1  1  0.01  0.44  0.44  1.0
  Cr  Cr2  1  0.13  0.89  0.89  1.0
  Cr  Cr3  1  0.28  0.56  0.56  1.0
  Cr  Cr4  1  0.31  0.4  0.25  1.0
  Cr  Cr5  1  0.37  0.48  0.48  1.0
  Cr  Cr6  1  0.38  0.94  0.79  1.0
  Cr  Cr7  1  0.43  0.02  0.02  1.0
  Cr  Cr8  1  0.47  0.86  0.71  1.0
  Cr  Cr9  1  0.62  0.54  0.38  1.0
  Cr  Cr10  1  0.73  0.32  0.16  1.0
  Cr  Cr11  1  0.73  0.98  0.82  1.0
  Cr  Cr12  1  0.86  0.67  0.67  1.0
  Cr  Cr13  1  0.86  0.58  0.58  1.0
  Cr  Cr14  1  0.88  0.85  0.69  1.0
  Cr  Cr15  1  0.88  0.75  0.6  1.0
  N  N16  1  0.0  0.0  0.0  1.0
  N  N17  1  0.0  0.52  0.52  1.0
  N  N18  1  0.05  0.86  0.29  1.0
  N  N19  1  0.14  0.31  0.31  1.0
  N  N20  1  0.14  0.49  0.49  1.0
  N  N21  1  0.14  0.48  0.9  1.0
  N  N22  1  0.18  0.09  0.94  1.0
  N  N23  1  0.18  0.69  0.54  1.0
  N  N24  1  0.18  0.51  0.35  1.0
  N  N25  1  0.33  0.05  0.05  1.0
  N  N26  1  0.33  0.18  0.18  1.0
  N  N27  1  0.37  0.68  0.1  1.0
  N  N28  1  0.37  0.75  0.17  1.0
  N  N29  1  0.41  0.25  0.09  1.0
  N  N30  1  0.41  0.37  0.22  1.0
  N  N31  1  0.47  0.37  0.79  1.0
  N  N32  1  0.53  0.68  0.25  1.0
  N  N33  1  0.56  0.73  0.73  1.0
  N  N34  1  0.56  0.92  0.92  1.0
  N  N35  1  0.57  0.33  0.33  1.0
  N  N36  1  0.6  0.94  0.36  1.0
  N  N37  1  0.6  0.11  0.96  1.0
  N  N38  1  0.6  0.93  0.78  1.0
  N  N39  1  0.7  0.56  0.98  1.0
  N  N40  1  0.76  0.3  0.73  1.0
  N  N41  1  0.76  0.89  0.31  1.0
  N  N42  1  0.83  0.53  0.8  1.0
  N  N43  1  0.86  0.93  0.35  1.0
  N  N44  1  0.89  0.5  0.92  1.0
  N  N45  1  0.91  0.89  0.47  1.0
  N  N46  1  0.99  0.53  0.96  1.0
  N  N47  1  0.99  0.12  0.54  1.0

Cr Cr Cr Cr Cr Cr Cr Cr Cr Cr Cr Cr Cr Cr Cr Cr N N N N N N N N N N N N N N N N N N N N N N N N N N N N N N N N
Cr Cr Cr Cr Cr Cr Cr Cr Cr Cr Cr Cr Cr Cr Cr Cr N N N N N N N N N N N N N N N N N N N N N N N N N N N N N N N N 0 39 o o o 0 36 o o o 1 20 o o o 1 10 - o + 1 17 o o + 1 19 o o o 1 33 - o o 2 38 o - o 2 35 o o + 3 18 o o o 3 21 o o o 3 31 + o o 4 8 o o o 4 18 o o o 4 32 + o o 5 20 o o o 5 6 o o o 5 30 - o o 6 20 o o o 6 10 - - o 6 17 o - o 6 19 o o o 6 33 - o o 7 37 o o o 7 11 o o o 7 16 - o o 7 21 - o o 7 31 o o o 8 18 o o o 8 11 + o o 8 21 o o o 8 31 + o o 9 39 o o o 9 10 o o o 9 17 + o o 9 19 + + o 9 33 o + o 10 33 o + o 10 39 o o o 10 13 + o o 10 34 + o o 10 17 + o o 11 35 o + + 11 37 o o o 11 31 o o o 11 16 - o o 12 15 o o o 12 30 o o o 13 14 o o o 13 34 o o o 14 32 o + o 16 37 + o o 16 36 o o o 16 21 o o o 16 35 + + + 17 19 o + o 17 39 - o o 17 38 o o o 18 21 o o o 18 31 + o o 19 33 - o o 19 39 - - o 19 20 o o o 19 38 o - o 20 34 o o + 20 33 - o o 21 36 o o o 21 35 + o o 21 37 + o o 21 31 + o o 22 45 o o o 22 43 o + o 22 46 o o o 23 47 o o o 23 41 o o o 23 40 o o o 23 42 o o o 24 43 o o o 24 45 o - o 25 47 o o o 25 41 o o o 26 29 o o o 26 27 o o o 27 29 o o o 28 44 o - o 31 35 o o o 35 37 o - - 36 39 o o o 36 38 + o o 37 38 o o o 40 44 o o o 40 47 o o o 40 42 o o o 40 41 o o o 41 47 o o o 41 42 o o o 42 47 o o o 43 45 o - o 43 46 o - o 45 46 o o o 