data_FeN3ClO3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.94
_cell_length_b   6.94
_cell_length_c   5.86
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   FeN3ClO3
_chemical_formula_sum   'Fe2 N6 Cl2 O6'
_cell_volume   244.09
_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  Fe2  1  0.47  0.0  0.74  1.0
  Fe  Fe3  1  0.0  0.0  0.67  1.0
  N  N4  1  0.09  0.21  0.09  1.0
  N  N5  1  0.85  0.21  0.09  1.0
  N  N6  1  0.47  0.59  0.09  1.0
  N  N7  1  0.62  0.8  0.02  1.0
  N  N8  1  0.38  0.8  0.02  1.0
  N  N9  1  0.0  0.41  0.02  1.0
  Cl  Cl0  1  0.0  0.0  0.05  1.0
  Cl  Cl1  1  0.47  0.0  0.98  1.0
  O  O10  1  0.47  0.43  0.27  1.0
  O  O11  1  0.37  0.79  0.27  1.0
  O  O12  1  0.57  0.79  0.27  1.0
  O  O13  1  0.0  0.58  0.2  1.0
  O  O14  1  0.9  0.22  0.2  1.0
  O  O15  1  0.1  0.22  0.2  1.0

data_FeN3ClO3
_symmetry_space_group_name_H-M   P1
_cell_length_a   5.86
_cell_length_b   6.94
_cell_length_c   6.94
_cell_angle_alpha   120.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   FeN3ClO3
_chemical_formula_sum   'Fe2 N6 Cl2 O6'
_cell_volume   244.09
_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  0.67  0.0  0.0  1.0
  Fe  Fe1  1  0.74  0.47  0.0  1.0
  N  N2  1  0.02  0.0  0.41  1.0
  N  N3  1  0.02  0.38  0.8  1.0
  N  N4  1  0.02  0.62  0.8  1.0
  N  N5  1  0.09  0.09  0.21  1.0
  N  N6  1  0.09  0.47  0.59  1.0
  N  N7  1  0.09  0.85  0.21  1.0
  Cl  Cl8  1  0.05  0.0  0.0  1.0
  Cl  Cl9  1  0.98  0.47  0.0  1.0
  O  O10  1  0.2  0.0  0.58  1.0
  O  O11  1  0.2  0.1  0.22  1.0
  O  O12  1  0.2  0.9  0.22  1.0
  O  O13  1  0.27  0.37  0.79  1.0
  O  O14  1  0.27  0.47  0.43  1.0
  O  O15  1  0.27  0.57  0.79  1.0

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