The structure described by CH3NH3PbI3 is Orthorhombic Perovskite structured and crystallizes in the orthorhombic Pnma space group. The structure consists of four methylammonium molecules inside a PbI3 framework. In the PbI3 framework, Pb(1) is bonded to two equivalent I(1) and four equivalent I(2) atoms to form corner-sharing PbI6 octahedra. The corner-sharing octahedral tilt angles range from 12-29°. There are two inequivalent I sites. In the first I site, I(1) is bonded in a distorted linear geometry to two equivalent Pb(1) atoms. In the second I site, I(2) is bonded in a bent 150 degrees geometry to two equivalent Pb(1) atoms. is represented by the Crystallographic Information File (CIF) [CIF]
data_H6PbCI3N
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   8.557
_cell_length_b   9.250
_cell_length_c   12.964
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   1026.120
_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
  H  H0  1  0.494  0.143  0.315  1.0
  H  H1  1  0.506  0.857  0.685  1.0
  H  H2  1  0.006  0.643  0.685  1.0
  H  H3  1  0.994  0.357  0.315  1.0
  H  H4  1  0.506  0.857  0.815  1.0
  H  H5  1  0.494  0.143  0.185  1.0
  H  H6  1  0.994  0.357  0.185  1.0
  H  H7  1  0.006  0.643  0.815  1.0
  H  H8  1  0.338  0.079  0.250  1.0
  H  H9  1  0.662  0.921  0.750  1.0
  H  H10  1  0.162  0.579  0.750  1.0
  H  H11  1  0.838  0.421  0.250  1.0
  H  H12  1  0.495  0.880  0.319  1.0
  H  H13  1  0.505  0.120  0.681  1.0
  H  H14  1  0.005  0.380  0.681  1.0
  H  H15  1  0.995  0.620  0.319  1.0
  H  H16  1  0.505  0.120  0.819  1.0
  H  H17  1  0.495  0.880  0.181  1.0
  H  H18  1  0.995  0.620  0.181  1.0
  H  H19  1  0.005  0.380  0.819  1.0
  H  H20  1  0.660  0.950  0.250  1.0
  H  H21  1  0.340  0.050  0.750  1.0
  H  H22  1  0.840  0.450  0.750  1.0
  H  H23  1  0.160  0.550  0.250  1.0
  Pb  Pb24  1  0.500  0.500  0.000  1.0
  Pb  Pb25  1  0.000  0.000  0.000  1.0
  Pb  Pb26  1  0.500  0.500  0.500  1.0
  Pb  Pb27  1  0.000  0.000  0.500  1.0
  C  C28  1  0.532  0.938  0.250  1.0
  C  C29  1  0.468  0.062  0.750  1.0
  C  C30  1  0.968  0.438  0.750  1.0
  C  C31  1  0.032  0.562  0.250  1.0
  I  I32  1  0.538  0.513  0.250  1.0
  I  I33  1  0.462  0.487  0.750  1.0
  I  I34  1  0.962  0.013  0.750  1.0
  I  I35  1  0.038  0.987  0.250  1.0
  I  I36  1  0.816  0.693  0.978  1.0
  I  I37  1  0.184  0.307  0.022  1.0
  I  I38  1  0.684  0.193  0.022  1.0
  I  I39  1  0.316  0.807  0.978  1.0
  I  I40  1  0.184  0.307  0.478  1.0
  I  I41  1  0.816  0.693  0.522  1.0
  I  I42  1  0.316  0.807  0.522  1.0
  I  I43  1  0.684  0.193  0.478  1.0
  N  N44  1  0.460  0.085  0.250  1.0
  N  N45  1  0.540  0.915  0.750  1.0
  N  N46  1  0.040  0.585  0.750  1.0
  N  N47  1  0.960  0.415  0.250  1.0
[/CIF]
.
The structure described by CH3NH3PbI3 is Orthorhombic Perovskite structured and crystallizes in the orthorhombic Pnma space group. The structure consists of four methylammonium molecules inside a PbI3 framework. In the PbI3 framework, Pb(1) is bonded to two equivalent I(1) and four equivalent I(2) atoms to form corner-sharing PbI6 octahedra. The corner-sharing octahedral tilt angles range from 12-29°. There are two inequivalent I sites. In the first I site, I(1) is bonded in a distorted linear geometry to two equivalent Pb(1) atoms. In the second I site, I(2) is bonded in a bent 150 degrees geometry to two equivalent Pb(1) atoms. is represented by the Crystallographic Information File (CIF) [CIF]
data_H6PbCI3N
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   8.557
_cell_length_b   9.250
_cell_length_c   12.964
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   1026.120
_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
  H  H0  1  0.494  0.143  0.315  1.0
  H  H1  1  0.506  0.857  0.685  1.0
  H  H2  1  0.006  0.643  0.685  1.0
  H  H3  1  0.994  0.357  0.315  1.0
  H  H4  1  0.506  0.857  0.815  1.0
  H  H5  1  0.494  0.143  0.185  1.0
  H  H6  1  0.994  0.357  0.185  1.0
  H  H7  1  0.006  0.643  0.815  1.0
  H  H8  1  0.338  0.079  0.250  1.0
  H  H9  1  0.662  0.921  0.750  1.0
  H  H10  1  0.162  0.579  0.750  1.0
  H  H11  1  0.838  0.421  0.250  1.0
  H  H12  1  0.495  0.880  0.319  1.0
  H  H13  1  0.505  0.120  0.681  1.0
  H  H14  1  0.005  0.380  0.681  1.0
  H  H15  1  0.995  0.620  0.319  1.0
  H  H16  1  0.505  0.120  0.819  1.0
  H  H17  1  0.495  0.880  0.181  1.0
  H  H18  1  0.995  0.620  0.181  1.0
  H  H19  1  0.005  0.380  0.819  1.0
  H  H20  1  0.660  0.950  0.250  1.0
  H  H21  1  0.340  0.050  0.750  1.0
  H  H22  1  0.840  0.450  0.750  1.0
  H  H23  1  0.160  0.550  0.250  1.0
  Pb  Pb24  1  0.500  0.500  0.000  1.0
  Pb  Pb25  1  0.000  0.000  0.000  1.0
  Pb  Pb26  1  0.500  0.500  0.500  1.0
  Pb  Pb27  1  0.000  0.000  0.500  1.0
  C  C28  1  0.532  0.938  0.250  1.0
  C  C29  1  0.468  0.062  0.750  1.0
  C  C30  1  0.968  0.438  0.750  1.0
  C  C31  1  0.032  0.562  0.250  1.0
  I  I32  1  0.538  0.513  0.250  1.0
  I  I33  1  0.462  0.487  0.750  1.0
  I  I34  1  0.962  0.013  0.750  1.0
  I  I35  1  0.038  0.987  0.250  1.0
  I  I36  1  0.816  0.693  0.978  1.0
  I  I37  1  0.184  0.307  0.022  1.0
  I  I38  1  0.684  0.193  0.022  1.0
  I  I39  1  0.316  0.807  0.978  1.0
  I  I40  1  0.184  0.307  0.478  1.0
  I  I41  1  0.816  0.693  0.522  1.0
  I  I42  1  0.316  0.807  0.522  1.0
  I  I43  1  0.684  0.193  0.478  1.0
  N  N44  1  0.460  0.085  0.250  1.0
  N  N45  1  0.540  0.915  0.750  1.0
  N  N46  1  0.040  0.585  0.750  1.0
  N  N47  1  0.960  0.415  0.250  1.0
[/CIF]
.