data_FeSe2NCl6
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   10.22
_cell_length_b   11.82
_cell_length_c   10.93
_cell_angle_alpha   90.0
_cell_angle_beta   114.39
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   FeSe2NCl6
_chemical_formula_sum   'Fe4 Se8 N4 Cl24'
_cell_volume   1203.02
_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  0.42  0.54  0.83  1.0
  Fe  Fe1  1  0.68  0.2  0.86  1.0
  Fe  Fe2  1  0.03  0.63  0.1  1.0
  Fe  Fe3  1  0.28  0.29  0.12  1.0
  Se  Se4  1  0.13  0.08  0.2  1.0
  Se  Se5  1  0.57  0.75  0.76  1.0
  Se  Se6  1  0.85  0.29  0.46  1.0
  Se  Se7  1  0.39  0.66  0.22  1.0
  Se  Se8  1  0.1  0.45  0.48  1.0
  Se  Se9  1  0.6  0.38  0.48  1.0
  Se  Se10  1  0.31  0.16  0.73  1.0
  Se  Se11  1  0.86  0.53  0.5  1.0
  N  N12  1  0.36  0.89  0.66  1.0
  N  N13  1  0.62  0.02  0.69  1.0
  N  N14  1  0.09  0.8  0.27  1.0
  N  N15  1  0.34  0.94  0.29  1.0
  Cl  Cl16  1  0.09  0.84  0.19  1.0
  Cl  Cl17  1  0.35  0.89  0.21  1.0
  Cl  Cl18  1  0.01  0.79  0.51  1.0
  Cl  Cl19  1  0.75  0.13  0.49  1.0
  Cl  Cl20  1  0.72  0.99  0.59  1.0
  Cl  Cl21  1  0.03  0.4  0.3  1.0
  Cl  Cl22  1  0.95  0.7  0.47  1.0
  Cl  Cl23  1  0.29  0.51  0.32  1.0
  Cl  Cl24  1  0.46  0.92  0.57  1.0
  Cl  Cl25  1  0.25  0.33  0.76  1.0
  Cl  Cl26  1  0.61  0.98  0.77  1.0
  Cl  Cl27  1  0.25  0.9  0.38  1.0
  Cl  Cl28  1  0.5  0.58  0.78  1.0
  Cl  Cl29  1  0.99  0.84  0.36  1.0
  Cl  Cl30  1  0.76  0.8  0.87  1.0
  Cl  Cl31  1  0.42  0.32  0.64  1.0
  Cl  Cl32  1  0.51  0.12  0.85  1.0
  Cl  Cl33  1  0.94  0.03  0.09  1.0
  Cl  Cl34  1  0.36  0.93  0.74  1.0
  Cl  Cl35  1  0.2  0.71  0.11  1.0
  Cl  Cl36  1  0.7  0.04  0.44  1.0
  Cl  Cl37  1  0.2  0.24  0.17  1.0
  Cl  Cl38  1  0.46  0.5  0.2  1.0
  Cl  Cl39  1  0.67  0.42  0.66  1.0

data_FeSe2NCl6
_symmetry_space_group_name_H-M   P-1
_cell_length_a   10.22
_cell_length_b   10.93
_cell_length_c   11.82
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   114.39
_symmetry_Int_Tables_number   2
_chemical_formula_structural   FeSe2NCl6
_chemical_formula_sum   'Fe4 Se8 N4 Cl24'
_cell_volume   1203.02
_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  0.17  0.12  0.71  1.0
  Fe  Fe1  2  0.43  0.14  0.37  1.0
  Se  Se2  2  0.01  0.52  0.62  1.0
  Se  Se3  2  0.25  0.5  0.53  1.0
  Se  Se4  2  0.28  0.22  0.16  1.0
  Se  Se5  2  0.46  0.76  0.25  1.0
  N  N6  2  0.23  0.29  0.89  1.0
  N  N7  2  0.49  0.31  0.02  1.0
  Cl  Cl8  2  0.09  0.11  0.12  1.0
  Cl  Cl9  2  0.1  0.49  0.79  1.0
  Cl  Cl10  2  0.14  0.38  0.92  1.0
  Cl  Cl11  2  0.16  0.53  0.87  1.0
  Cl  Cl12  2  0.18  0.32  0.49  1.0
  Cl  Cl13  2  0.24  0.21  0.93  1.0
  Cl  Cl14  2  0.35  0.13  0.8  1.0
  Cl  Cl15  2  0.35  0.2  0.33  1.0
  Cl  Cl16  2  0.39  0.41  0.99  1.0
  Cl  Cl17  2  0.39  0.78  0.42  1.0
  Cl  Cl18  2  0.44  0.34  0.6  1.0
  Cl  Cl19  2  0.5  0.23  0.98  1.0

Fe Fe Fe Fe Se Se Se Se Se Se Se Se N N N N Cl Cl Cl Cl Cl Cl Cl Cl Cl Cl Cl Cl Cl Cl Cl Cl Cl Cl Cl Cl Cl Cl Cl Cl
Fe Fe Fe Fe Se Se Se Se Se Se Se Se N N N N Cl Cl Cl Cl Cl Cl Cl Cl Cl Cl Cl Cl Cl Cl Cl Cl Cl Cl Cl Cl Cl Cl Cl Cl 0 28 o o o 1 32 o o o 1 31 o o o 2 35 o o o 2 23 o o o 3 37 o o o 4 33 - o o 4 37 o o o 5 28 o o o 5 30 o o o 6 19 o o o 6 9 o o o 7 35 o o o 7 38 o o o 7 23 o o o 8 21 o o o 8 11 - o o 8 23 o o o 9 39 o o o 9 31 o o o 10 25 o o o 10 32 o o o 10 31 o o o 11 22 o o o 12 34 o o o 12 24 o o o 13 26 o - o 13 20 o - o 13 24 o - o 14 16 o o o 14 27 o o o 14 29 - o o 15 17 o o o 15 27 o o o 16 27 o o o 16 35 o o o 18 22 - o o 18 29 - o o 19 36 o o o 20 36 o + o 21 23 o o o 23 35 o o o 23 38 o o o 24 26 o o o 25 31 o o o 26 32 o + o 31 32 o o o 31 39 o o o 
Fe2NSe2Cl7NSeCl4SeCl is Indium-derived structured and crystallizes in the triclinic P-1 space group. The structure is zero-dimensional and consists of two chloroselenurane molecules, two Fe2NSe2Cl7 clusters, and two NSeCl4 clusters. In each Fe2NSe2Cl7 cluster, there are two inequivalent Fe sites. In the first Fe site, Fe(1) is bonded in a distorted single-bond geometry to one Cl(10) and one Cl(9) atom. The Fe(1)-Cl(10) bond length is 1.31 Å. The Fe(1)-Cl(9) bond length is 2.97 Å. In the second Fe site, Fe(2) is bonded in a distorted single-bond geometry to one Cl(12) and one Cl(7) atom. The Fe(2)-Cl(12) bond length is 1.97 Å. The Fe(2)-Cl(7) bond length is 3.09 Å. N(1) is bonded in a distorted bent 120 degrees geometry to one Cl(2) and one Cl(8) atom. The N(1)-Cl(2) bond length is 1.02 Å. The N(1)-Cl(8) bond length is 1.74 Å. There are two inequivalent Se sites. In the first Se site, Se(1) is bonded in a distorted bent 120 degrees geometry to one Cl(10) and one Cl(11) atom. The Se(1)-Cl(10) bond length is 2.12 Å. The Se(1)-Cl(11) bond length is 1.92 Å. In the second Se site, Se(3) is bonded in a 4-coordinate geometry to one Cl(12), one Cl(2), one Cl(7), and one Cl(9) atom. The Se(3)-Cl(12) bond length is 1.92 Å. The Se(3)-Cl(2) bond length is 2.79 Å. The Se(3)-Cl(7) bond length is 2.51 Å. The Se(3)-Cl(9) bond length is 2.12 Å. There are seven inequivalent Cl sites. In the first Cl site, Cl(12) is bonded in a bent 120 degrees geometry to one Fe(2) and one Se(3) atom. In the second Cl site, Cl(2) is bonded in a single-bond geometry to one N(1) and one Se(3) atom. In the third Cl site, Cl(7) is bonded in a 3-coordinate geometry to one Fe(2), one Se(3), and one Cl(9) atom. The Cl(7)-Cl(9) bond length is 2.60 Å. In the fourth Cl site, Cl(8) is bonded in a 1-coordinate geometry to one N(1) atom. In the fifth Cl site, Cl(9) is bonded in a 2-coordinate geometry to one Fe(1), one Se(3), and one Cl(7) atom. In the sixth Cl site, Cl(10) is bonded in a distorted bent 150 degrees geometry to one Fe(1) and one Se(1) atom. In the seventh Cl site, Cl(11) is bonded in a single-bond geometry to one Se(1) atom. In each NSeCl4 cluster, N(2) is bonded in a 1-coordinate geometry to one Cl(1) and one Cl(5) atom. The N(2)-Cl(1) bond length is 1.02 Å. The N(2)-Cl(5) bond length is 1.74 Å. Se(2) is bonded in a distorted single-bond geometry to one Cl(4) atom. The Se(2)-Cl(4) bond length is 2.28 Å. There are four inequivalent Cl sites. In the first Cl site, Cl(1) is bonded in a single-bond geometry to one N(2) atom. In the second Cl site, Cl(3) is bonded in an L-shaped geometry to one Cl(4) and one Cl(5) atom. The Cl(3)-Cl(4) bond length is 1.18 Å. The Cl(3)-Cl(5) bond length is 1.69 Å. In the third Cl site, Cl(4) is bonded in a distorted bent 150 degrees geometry to one Se(2) and one Cl(3) atom. In the fourth Cl site, Cl(5) is bonded in a 2-coordinate geometry to one N(2) and one Cl(3) atom.