The crystal structure described by (CH3NH3)2PbI6 is Indium-derived structured and crystallizes in the triclinic P1 space group. The structure is zero-dimensional and consists of four methylammonium molecules and two PbI6 clusters. In each PbI6 cluster, Pb(1) is bonded in an octahedral geometry to one I(10), one I(5), one I(6), one I(7), one I(8), and one I(9) atom. There are six inequivalent I sites. In the first I site, I(5) is bonded in a single-bond geometry to one Pb(1) atom. In the second I site, I(6) is bonded in a single-bond geometry to one Pb(1) atom. In the third I site, I(7) is bonded in a single-bond geometry to one Pb(1) atom. In the fourth I site, I(8) is bonded in a single-bond geometry to one Pb(1) atom. In the fifth I site, I(9) is bonded in a single-bond geometry to one Pb(1) atom. In the sixth I site, I(10) is bonded in a distorted single-bond geometry to one Pb(1) atom. is represented by the CIF card [CIF]
data_H12PbC2(I3N)2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   8.698
_cell_length_b   8.721
_cell_length_c   13.055
_cell_angle_alpha   88.843
_cell_angle_beta   89.974
_cell_angle_gamma   89.990
_symmetry_Int_Tables_number   1
_cell_volume   990.175
_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
  H  H0  1  0.651  0.980  0.771  1.0
  H  H1  1  0.517  0.966  0.667  1.0
  H  H2  1  0.501  0.839  0.776  1.0
  H  H3  1  0.453  0.179  0.780  1.0
  H  H4  1  0.439  0.059  0.880  1.0
  H  H5  1  0.313  0.046  0.785  1.0
  H  H6  1  0.935  0.403  0.883  1.0
  H  H7  1  0.952  0.279  0.788  1.0
  H  H8  1  0.811  0.412  0.786  1.0
  H  H9  1  0.148  0.479  0.773  1.0
  H  H10  1  0.998  0.620  0.770  1.0
  H  H11  1  0.016  0.487  0.667  1.0
  H  H12  1  0.954  0.687  0.281  1.0
  H  H13  1  0.944  0.565  0.381  1.0
  H  H14  1  0.821  0.547  0.284  1.0
  H  H15  1  0.163  0.499  0.273  1.0
  H  H16  1  0.031  0.480  0.168  1.0
  H  H17  1  0.021  0.350  0.276  1.0
  H  H18  1  0.721  0.047  0.288  1.0
  H  H19  1  0.593  0.066  0.382  1.0
  H  H20  1  0.589  0.189  0.284  1.0
  H  H21  1  0.520  0.852  0.275  1.0
  H  H22  1  0.516  0.983  0.167  1.0
  H  H23  1  0.380  0.002  0.270  1.0
  Pb  Pb24  1  0.520  0.483  0.508  1.0
  Pb  Pb25  1  0.015  0.972  0.007  1.0
  C  C26  1  0.030  0.503  0.750  1.0
  C  C27  1  0.532  0.955  0.750  1.0
  C  C28  1  0.045  0.468  0.251  1.0
  C  C29  1  0.498  0.970  0.250  1.0
  I  I30  1  0.724  0.162  0.007  1.0
  I  I31  1  0.305  0.791  0.006  1.0
  I  I32  1  0.202  0.263  0.006  1.0
  I  I33  1  0.831  0.682  0.010  1.0
  I  I34  1  0.343  0.188  0.510  1.0
  I  I35  1  0.713  0.769  0.505  1.0
  I  I36  1  0.815  0.300  0.509  1.0
  I  I37  1  0.235  0.671  0.505  1.0
  I  I38  1  0.523  0.472  0.744  1.0
  I  I39  1  0.531  0.479  0.271  1.0
  I  I40  1  0.007  0.975  0.243  1.0
  I  I41  1  0.019  0.991  0.770  1.0
  N  N42  1  0.926  0.393  0.805  1.0
  N  N43  1  0.428  0.067  0.802  1.0
  N  N44  1  0.935  0.573  0.302  1.0
  N  N45  1  0.607  0.074  0.304  1.0
[/CIF]
.
The crystal structure described by (CH3NH3)2PbI6 is Indium-derived structured and crystallizes in the triclinic P1 space group. The structure is zero-dimensional and consists of four methylammonium molecules and two PbI6 clusters. In each PbI6 cluster, Pb(1) is bonded in an octahedral geometry to one I(10), one I(5), one I(6), one I(7), one I(8), and one I(9) atom. There are six inequivalent I sites. In the first I site, I(5) is bonded in a single-bond geometry to one Pb(1) atom. In the second I site, I(6) is bonded in a single-bond geometry to one Pb(1) atom. In the third I site, I(7) is bonded in a single-bond geometry to one Pb(1) atom. In the fourth I site, I(8) is bonded in a single-bond geometry to one Pb(1) atom. In the fifth I site, I(9) is bonded in a single-bond geometry to one Pb(1) atom. In the sixth I site, I(10) is bonded in a distorted single-bond geometry to one Pb(1) atom. is represented by the CIF card [CIF]
data_H12PbC2(I3N)2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   8.698
_cell_length_b   8.721
_cell_length_c   13.055
_cell_angle_alpha   88.843
_cell_angle_beta   89.974
_cell_angle_gamma   89.990
_symmetry_Int_Tables_number   1
_cell_volume   990.175
_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
  H  H0  1  0.651  0.980  0.771  1.0
  H  H1  1  0.517  0.966  0.667  1.0
  H  H2  1  0.501  0.839  0.776  1.0
  H  H3  1  0.453  0.179  0.780  1.0
  H  H4  1  0.439  0.059  0.880  1.0
  H  H5  1  0.313  0.046  0.785  1.0
  H  H6  1  0.935  0.403  0.883  1.0
  H  H7  1  0.952  0.279  0.788  1.0
  H  H8  1  0.811  0.412  0.786  1.0
  H  H9  1  0.148  0.479  0.773  1.0
  H  H10  1  0.998  0.620  0.770  1.0
  H  H11  1  0.016  0.487  0.667  1.0
  H  H12  1  0.954  0.687  0.281  1.0
  H  H13  1  0.944  0.565  0.381  1.0
  H  H14  1  0.821  0.547  0.284  1.0
  H  H15  1  0.163  0.499  0.273  1.0
  H  H16  1  0.031  0.480  0.168  1.0
  H  H17  1  0.021  0.350  0.276  1.0
  H  H18  1  0.721  0.047  0.288  1.0
  H  H19  1  0.593  0.066  0.382  1.0
  H  H20  1  0.589  0.189  0.284  1.0
  H  H21  1  0.520  0.852  0.275  1.0
  H  H22  1  0.516  0.983  0.167  1.0
  H  H23  1  0.380  0.002  0.270  1.0
  Pb  Pb24  1  0.520  0.483  0.508  1.0
  Pb  Pb25  1  0.015  0.972  0.007  1.0
  C  C26  1  0.030  0.503  0.750  1.0
  C  C27  1  0.532  0.955  0.750  1.0
  C  C28  1  0.045  0.468  0.251  1.0
  C  C29  1  0.498  0.970  0.250  1.0
  I  I30  1  0.724  0.162  0.007  1.0
  I  I31  1  0.305  0.791  0.006  1.0
  I  I32  1  0.202  0.263  0.006  1.0
  I  I33  1  0.831  0.682  0.010  1.0
  I  I34  1  0.343  0.188  0.510  1.0
  I  I35  1  0.713  0.769  0.505  1.0
  I  I36  1  0.815  0.300  0.509  1.0
  I  I37  1  0.235  0.671  0.505  1.0
  I  I38  1  0.523  0.472  0.744  1.0
  I  I39  1  0.531  0.479  0.271  1.0
  I  I40  1  0.007  0.975  0.243  1.0
  I  I41  1  0.019  0.991  0.770  1.0
  N  N42  1  0.926  0.393  0.805  1.0
  N  N43  1  0.428  0.067  0.802  1.0
  N  N44  1  0.935  0.573  0.302  1.0
  N  N45  1  0.607  0.074  0.304  1.0
[/CIF]
.