data_ZrFeN2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.31
_cell_length_b   4.4
_cell_length_c   7.2
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   ZrFeN2
_chemical_formula_sum   'Zr4 Fe4 N8'
_cell_volume   199.87
_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
  Zr  Zr0  1  0.84  0.3  0.52  1.0
  Zr  Zr1  1  0.47  0.1  0.69  1.0
  Zr  Zr2  1  0.62  0.1  0.91  1.0
  Zr  Zr3  1  0.69  0.3  0.29  1.0
  Fe  Fe4  1  0.58  0.3  0.95  1.0
  Fe  Fe5  1  0.73  0.1  0.25  1.0
  Fe  Fe6  1  0.88  0.1  0.55  1.0
  Fe  Fe7  1  0.43  0.3  0.65  1.0
  N  N8  1  0.75  0.1  0.45  1.0
  N  N9  1  0.56  0.3  0.75  1.0
  N  N10  1  0.71  0.3  0.85  1.0
  N  N11  1  0.6  0.1  0.35  1.0
  N  N12  1  0.51  0.1  0.87  1.0
  N  N13  1  0.8  0.3  0.33  1.0
  N  N14  1  0.95  0.3  0.47  1.0
  N  N15  1  0.36  0.1  0.73  1.0

data_ZrFeN2
_symmetry_space_group_name_H-M   P-1
_cell_length_a   4.4
_cell_length_b   6.31
_cell_length_c   7.2
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   2
_chemical_formula_structural   ZrFeN2
_chemical_formula_sum   'Zr4 Fe4 N8'
_cell_volume   199.87
_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
  Zr  Zr0  2  0.4  0.81  0.09  1.0
  Zr  Zr1  2  0.4  0.97  0.31  1.0
  Fe  Fe2  2  0.4  0.07  0.65  1.0
  Fe  Fe3  2  0.4  0.23  0.95  1.0
  N  N4  2  0.4  0.1  0.85  1.0
  N  N5  2  0.4  0.7  0.13  1.0
  N  N6  2  0.4  0.86  0.27  1.0
  N  N7  2  0.4  0.94  0.75  1.0

Zr Zr Zr Zr Fe Fe Fe Fe N N N N N N N N
Zr Zr Zr Zr Fe Fe Fe Fe N N N N N N N N 0 14 o o o 0 6 o o o 0 8 o o o 1 15 o o o 1 7 o o o 1 9 o o o 2 12 o o o 2 4 o o o 2 10 o o o 3 13 o o o 3 5 o o o 3 11 o o o 4 12 o o o 4 10 o o o 5 11 o o o 5 13 o o o 6 8 o o o 6 14 o o o 7 15 o o o 7 9 o o o 8 11 o o o 8 13 o o o 9 12 o o o 9 10 o o o 