data_Zr(FeN)4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.41
_cell_length_b   5.47
_cell_length_c   7.52
_cell_angle_alpha   71.79
_cell_angle_beta   83.3
_cell_angle_gamma   60.82
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Zr(FeN)4
_chemical_formula_sum   'Zr2 Fe8 N8'
_cell_volume   184.4
_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
  Zr  Zr0  1  0.02  0.5  0.81  1.0
  Zr  Zr1  1  0.93  0.48  0.33  1.0
  Fe  Fe2  1  0.44  0.41  0.67  1.0
  Fe  Fe3  1  0.52  0.57  0.47  1.0
  Fe  Fe4  1  0.29  0.69  0.01  1.0
  Fe  Fe5  1  0.66  0.29  0.12  1.0
  Fe  Fe6  1  0.19  0.62  0.19  1.0
  Fe  Fe7  1  0.77  0.36  0.95  1.0
  Fe  Fe8  1  0.62  0.42  0.28  1.0
  Fe  Fe9  1  0.34  0.56  0.85  1.0
  N  N10  1  0.82  0.73  0.16  1.0
  N  N11  1  0.14  0.24  0.98  1.0
  N  N12  1  0.18  0.69  0.49  1.0
  N  N13  1  0.77  0.29  0.65  1.0
  N  N14  1  0.92  0.64  0.76  1.0
  N  N15  1  0.03  0.34  0.38  1.0
  N  N16  1  0.98  0.65  0.83  1.0
  N  N17  1  0.97  0.33  0.31  1.0

data_Zr(FeN)4
_symmetry_space_group_name_H-M   P-1
_cell_length_a   5.41
_cell_length_b   5.47
_cell_length_c   7.52
_cell_angle_alpha   71.79
_cell_angle_beta   83.3
_cell_angle_gamma   60.82
_symmetry_Int_Tables_number   2
_chemical_formula_structural   Zr(FeN)4
_chemical_formula_sum   'Zr2 Fe8 N8'
_cell_volume   184.4
_cell_formula_units_Z   2
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  0.45  0.99  0.26  1.0
  Fe  Fe1  2  0.04  0.08  0.4  1.0
  Fe  Fe2  2  0.14  0.93  0.22  1.0
  Fe  Fe3  2  0.19  0.8  0.06  1.0
  Fe  Fe4  2  0.29  0.87  0.88  1.0
  N  N5  2  0.3  0.8  0.58  1.0
  N  N6  2  0.34  0.25  0.09  1.0
  N  N7  2  0.44  0.15  0.69  1.0
  N  N8  2  0.5  0.84  0.24  1.0

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