data_Ni4CN4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   9.05
_cell_length_b   2.77
_cell_length_c   15.19
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Ni4CN4
_chemical_formula_sum   'Ni16 C4 N16'
_cell_volume   381.22
_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
  Ni  Ni0  1  0.36  0.69  0.37  1.0
  Ni  Ni1  1  0.88  0.69  0.23  1.0
  Ni  Ni2  1  0.69  0.08  0.82  1.0
  Ni  Ni3  1  0.17  0.08  0.97  1.0
  Ni  Ni4  1  0.75  0.69  0.52  1.0
  Ni  Ni5  1  0.22  0.69  0.07  1.0
  Ni  Ni6  1  0.3  0.08  0.67  1.0
  Ni  Ni7  1  0.82  0.08  0.12  1.0
  Ni  Ni8  1  0.04  0.69  0.35  1.0
  Ni  Ni9  1  0.56  0.69  0.44  1.0
  Ni  Ni10  1  0.01  0.08  0.84  1.0
  Ni  Ni11  1  0.49  0.08  0.76  1.0
  Ni  Ni12  1  0.7  0.69  0.91  1.0
  Ni  Ni13  1  0.23  0.69  0.87  1.0
  Ni  Ni14  1  0.34  0.08  0.28  1.0
  Ni  Ni15  1  0.82  0.08  0.32  1.0
  C  C16  1  0.01  0.69  0.27  1.0
  C  C17  1  0.53  0.69  0.33  1.0
  C  C18  1  0.04  0.08  0.92  1.0
  C  C19  1  0.51  0.08  0.86  1.0
  N  N20  1  0.02  0.69  0.7  1.0
  N  N21  1  0.5  0.69  0.9  1.0
  N  N22  1  0.02  0.08  0.49  1.0
  N  N23  1  0.55  0.08  0.29  1.0
  N  N24  1  0.84  0.69  0.5  1.0
  N  N25  1  0.37  0.69  0.28  1.0
  N  N26  1  0.2  0.08  0.69  1.0
  N  N27  1  0.68  0.08  0.91  1.0
  N  N28  1  0.85  0.69  0.8  1.0
  N  N29  1  0.37  0.69  0.8  1.0
  N  N30  1  0.2  0.08  0.39  1.0
  N  N31  1  0.67  0.08  0.4  1.0
  N  N32  1  0.09  0.69  0.83  1.0
  N  N33  1  0.61  0.69  0.77  1.0
  N  N34  1  0.96  0.08  0.36  1.0
  N  N35  1  0.43  0.08  0.42  1.0

data_Ni4CN4
_symmetry_space_group_name_H-M   P-1
_cell_length_a   2.77
_cell_length_b   9.05
_cell_length_c   15.19
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   2
_chemical_formula_structural   Ni4CN4
_chemical_formula_sum   'Ni16 C4 N16'
_cell_volume   381.22
_cell_formula_units_Z   4
loop_
 _symmetry_equiv_pos_site_id
 _symmetry_equiv_pos_as_xyz
  1  'x, y, z'
  2  '-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
  Ni  Ni0  2  0.19  0.17  0.23  1.0
  Ni  Ni1  2  0.19  0.3  0.72  1.0
  Ni  Ni2  2  0.19  0.3  0.52  1.0
  Ni  Ni3  2  0.19  0.49  0.24  1.0
  Ni  Ni4  2  0.19  0.64  0.37  1.0
  Ni  Ni5  2  0.19  0.78  0.07  1.0
  Ni  Ni6  2  0.19  0.82  0.68  1.0
  Ni  Ni7  2  0.19  0.96  0.16  1.0
  C  C8  2  0.19  0.51  0.33  1.0
  C  C9  2  0.19  0.99  0.27  1.0
  N  N10  2  0.19  0.02  0.7  1.0
  N  N11  2  0.19  0.15  0.8  1.0
  N  N12  2  0.19  0.16  0.31  1.0
  N  N13  2  0.19  0.43  0.77  1.0
  N  N14  2  0.19  0.5  0.9  1.0
  N  N15  2  0.19  0.67  0.8  1.0
  N  N16  2  0.19  0.68  0.09  1.0
  N  N17  2  0.19  0.91  0.83  1.0

Ni Ni Ni Ni Ni Ni Ni Ni Ni Ni Ni Ni Ni Ni Ni Ni C C C C N N N N N N N N N N N N N N N N
Ni Ni Ni Ni Ni Ni Ni Ni Ni Ni Ni Ni Ni Ni Ni Ni C C C C N N N N N N N N N N N N N N N N 0 25 o o o 0 35 o + o 0 30 o + o 0 30 o o o 1 16 + o o 1 7 o + o 1 7 o o o 2 33 o - o 2 27 o o o 2 28 o o o 2 28 o - o 3 18 o o o 3 5 o o + 3 5 o - + 4 24 o o o 6 26 o o o 8 16 o o o 8 34 - + o 8 22 o + o 8 30 o + o 8 30 o o o 9 35 o + o 9 17 o o o 9 31 o + o 9 31 o o o 10 32 o - o 10 18 o o o 10 20 o - o 10 28 - o o 10 28 - - o 11 29 o - o 11 29 o o o 11 33 o - o 11 19 o o o 12 27 o + o 12 28 o o o 13 32 o o o 13 29 o o o 14 25 o - o 14 30 o o o 15 34 o o o 15 31 o o o 17 23 o + o 17 31 o + o 19 21 o - o 19 29 o - o 20 28 - o o 20 26 o o o 20 26 o + o 20 32 o o o 21 29 o o o 22 24 - - o 22 24 - o o 22 34 - o o 22 30 o o o 23 31 o o o 28 33 o o o 28 32 + o o 30 34 - o o 30 35 o o o 