data_NiN2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.35
_cell_length_b   4.35
_cell_length_c   2.94
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   NiN2
_chemical_formula_sum   'Ni2 N4'
_cell_volume   55.47
_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  Ni4  1  0.0  0.0  0.0  1.0
  Ni  Ni5  1  0.17  0.17  0.47  1.0
  N  N0  1  0.32  0.32  0.0  1.0
  N  N1  1  0.03  0.03  0.0  1.0
  N  N2  1  0.49  0.85  0.47  1.0
  N  N3  1  0.85  0.49  0.47  1.0

data_NiN2
_symmetry_space_group_name_H-M   Cm
_cell_length_a   6.15
_cell_length_b   6.15
_cell_length_c   2.94
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   8
_chemical_formula_structural   NiN2
_chemical_formula_sum   'Ni4 N8'
_cell_volume   110.95
_cell_formula_units_Z   4
loop_
 _symmetry_equiv_pos_site_id
 _symmetry_equiv_pos_as_xyz
  1  'x, y, z'
  2  'x, -y, z'
  3  'x+1/2, y+1/2, z'
  4  'x+1/2, -y+1/2, 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  0.0  0.0  0.0  1.0
  Ni  Ni1  2  0.17  0.0  0.47  1.0
  N  N2  4  0.17  0.32  0.47  1.0
  N  N3  2  0.03  0.0  0.0  1.0
  N  N4  2  0.32  0.0  0.0  1.0

Ni Ni N N N N
Ni Ni N N N N 0 3 o o o 0 1 o o o 0 1 o o - 0 2 o o o 0 4 o - o 0 4 o - - 0 4 - - o 0 4 - - - 0 5 - o o 0 5 - o - 0 5 - - o 0 5 - - - 1 3 o o o 1 3 o o + 1 5 - o o 1 4 o - o 1 2 o o o 1 2 o o + 2 3 o o o 2 4 o o o 2 4 o - o 2 4 o - - 2 5 o o o 2 5 - o o 2 5 - o - 3 4 o - o 3 4 o - - 3 4 - - o 3 5 - o o 3 5 - o - 3 5 - - o 4 5 o o o 