data_FeC2N3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.81
_cell_length_b   6.81
_cell_length_c   5.96
_cell_angle_alpha   99.31
_cell_angle_beta   99.31
_cell_angle_gamma   77.7
_symmetry_Int_Tables_number   1
_chemical_formula_structural   FeC2N3
_chemical_formula_sum   'Fe4 C8 N12'
_cell_volume   263.91
_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
  Fe  Fe0  1  0.99  0.02  0.46  1.0
  Fe  Fe1  1  0.37  0.98  0.37  1.0
  Fe  Fe2  1  0.99  0.96  0.46  1.0
  Fe  Fe3  1  0.37  0.04  0.37  1.0
  C  C4  1  0.31  0.25  0.38  1.0
  C  C5  1  0.68  0.25  0.54  1.0
  C  C6  1  0.06  0.75  0.45  1.0
  C  C7  1  0.69  0.75  0.29  1.0
  C  C8  1  0.31  0.3  0.29  1.0
  C  C9  1  0.67  0.3  0.62  1.0
  C  C10  1  0.05  0.7  0.54  1.0
  C  C11  1  0.7  0.7  0.21  1.0
  N  N12  1  0.38  0.21  0.06  1.0
  N  N13  1  0.6  0.21  0.85  1.0
  N  N14  1  0.98  0.79  0.76  1.0
  N  N15  1  0.77  0.79  0.98  1.0
  N  N16  1  0.2  0.39  0.41  1.0
  N  N17  1  0.78  0.39  0.51  1.0
  N  N18  1  0.16  0.61  0.42  1.0
  N  N19  1  0.58  0.61  0.32  1.0
  N  N20  1  0.57  0.1  0.2  1.0
  N  N21  1  0.17  0.1  0.54  1.0
  N  N22  1  0.79  0.9  0.62  1.0
  N  N23  1  0.19  0.9  0.29  1.0

data_FeC2N3
_symmetry_space_group_name_H-M   P-1
_cell_length_a   5.96
_cell_length_b   6.81
_cell_length_c   6.81
_cell_angle_alpha   77.7
_cell_angle_beta   80.69
_cell_angle_gamma   80.69
_symmetry_Int_Tables_number   2
_chemical_formula_structural   FeC2N3
_chemical_formula_sum   'Fe4 C8 N12'
_cell_volume   263.91
_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
  Fe  Fe0  2  0.04  0.69  0.04  1.0
  Fe  Fe1  2  0.04  0.69  0.98  1.0
  C  C2  2  0.04  0.62  0.25  1.0
  C  C3  2  0.12  0.0  0.75  1.0
  C  C4  2  0.12  0.63  0.3  1.0
  C  C5  2  0.21  0.01  0.7  1.0
  N  N6  2  0.01  0.52  0.39  1.0
  N  N7  2  0.09  0.9  0.61  1.0
  N  N8  2  0.12  0.51  0.9  1.0
  N  N9  2  0.21  0.89  0.1  1.0
  N  N10  2  0.35  0.7  0.21  1.0
  N  N11  2  0.44  0.08  0.79  1.0

Fe Fe Fe Fe C C C C C C C C N N N N N N N N N N N N