data_Fe2NiN2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   2.75
_cell_length_b   11.86
_cell_length_c   2.8
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Fe2NiN2
_chemical_formula_sum   'Fe4 Ni2 N4'
_cell_volume   91.5
_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
  Fe  Fe0  1  0.38  0.72  0.76  1.0
  Fe  Fe1  1  0.38  0.14  0.76  1.0
  Fe  Fe2  1  0.0  0.06  0.04  1.0
  Fe  Fe3  1  0.0  0.79  0.04  1.0
  Ni  Ni4  1  0.38  0.93  0.57  1.0
  Ni  Ni5  1  0.0  0.0  0.23  1.0
  N  N6  1  0.38  0.1  0.66  1.0
  N  N7  1  0.38  0.76  0.66  1.0
  N  N8  1  0.0  0.83  0.15  1.0
  N  N9  1  0.0  0.03  0.15  1.0

data_Fe2NiN2
_symmetry_space_group_name_H-M   P1
_cell_length_a   2.75
_cell_length_b   2.8
_cell_length_c   11.86
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Fe2NiN2
_chemical_formula_sum   'Fe4 Ni2 N4'
_cell_volume   91.5
_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
  Fe  Fe0  1  0.0  0.96  0.21  1.0
  Fe  Fe1  1  0.0  0.96  0.94  1.0
  Fe  Fe2  1  0.62  0.24  0.28  1.0
  Fe  Fe3  1  0.62  0.24  0.86  1.0
  Ni  Ni4  1  0.0  0.77  0.0  1.0
  Ni  Ni5  1  0.62  0.43  0.07  1.0
  N  N6  1  0.0  0.85  0.17  1.0
  N  N7  1  0.0  0.85  0.97  1.0
  N  N8  1  0.62  0.34  0.24  1.0
  N  N9  1  0.62  0.34  0.9  1.0

Fe Fe Fe Fe Ni Ni N N N N
Fe Fe Fe Fe Ni Ni N N N N 0 7 o o o 1 6 o o o 2 9 o o o 2 4 o - - 3 8 o o o 3 4 o o - 4 8 o o o 4 8 o o + 4 9 o + o 4 9 o + + 4 5 o + o 4 5 o + + 4 5 + + o 4 7 o o o 4 6 o + o 5 9 o o o 