data_NiC4Br3N
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   9.33
_cell_length_b   6.52
_cell_length_c   9.52
_cell_angle_alpha   90.0
_cell_angle_beta   117.17
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   NiC4Br3N
_chemical_formula_sum   'Ni2 C8 Br6 N2'
_cell_volume   515.24
_cell_formula_units_Z   2
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  0.97  0.31  0.45  1.0
  Ni  Ni1  1  0.01  0.05  0.01  1.0
  C  C2  1  0.85  0.65  0.86  1.0
  C  C3  1  0.13  0.91  0.61  1.0
  C  C4  1  0.69  0.28  0.67  1.0
  C  C5  1  0.92  0.85  0.55  1.0
  C  C6  1  0.41  0.35  0.47  1.0
  C  C7  1  0.29  0.02  0.8  1.0
  C  C8  1  0.07  0.59  0.92  1.0
  C  C9  1  0.57  0.09  0.0  1.0
  Br  Br10  1  0.53  0.69  0.65  1.0
  Br  Br11  1  0.96  0.9  0.49  1.0
  Br  Br12  1  0.74  0.67  0.48  1.0
  Br  Br13  1  0.45  0.95  0.82  1.0
  Br  Br14  1  0.03  0.16  0.98  1.0
  Br  Br15  1  0.25  0.93  0.99  1.0
  N  N16  1  0.78  0.11  0.79  1.0
  N  N17  1  0.2  0.37  0.68  1.0

data_NiC4Br3N
_symmetry_space_group_name_H-M   P1
_cell_length_a   6.52
_cell_length_b   9.33
_cell_length_c   9.52
_cell_angle_alpha   117.17
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   NiC4Br3N
_chemical_formula_sum   'Ni2 C8 Br6 N2'
_cell_volume   515.24
_cell_formula_units_Z   2
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  0.69  0.03  0.55  1.0
  Ni  Ni1  1  0.95  0.99  0.99  1.0
  C  C2  1  0.09  0.87  0.39  1.0
  C  C3  1  0.15  0.08  0.45  1.0
  C  C4  1  0.35  0.15  0.14  1.0
  C  C5  1  0.41  0.93  0.08  1.0
  C  C6  1  0.65  0.59  0.53  1.0
  C  C7  1  0.72  0.31  0.33  1.0
  C  C8  1  0.91  0.43  1.0  1.0
  C  C9  1  0.98  0.71  0.2  1.0
  Br  Br10  1  0.05  0.55  0.18  1.0
  Br  Br11  1  0.07  0.75  0.01  1.0
  Br  Br12  1  0.1  0.04  0.51  1.0
  Br  Br13  1  0.31  0.47  0.35  1.0
  Br  Br14  1  0.33  0.26  0.52  1.0
  Br  Br15  1  0.84  0.97  0.02  1.0
  N  N16  1  0.63  0.8  0.32  1.0
  N  N17  1  0.89  0.22  0.21  1.0

Ni Ni C C C C C C C C Br Br Br Br Br Br N N
Ni Ni C C C C C C C C Br Br Br Br Br Br N N 0 11 o - o 0 17 + o o 1 14 o o - 1 15 o - - 2 8 + o o 2 10 o o o 3 11 - o o 3 5 - o o 4 16 o o o 4 6 o o o 4 10 o o o 5 11 o o o 5 12 o o o 6 10 o o o 7 13 o - o 7 15 o - o 7 17 o o o 8 15 o o o 9 13 o - - 10 13 o o o 10 12 o o o 14 15 o - o 