The compound 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(2) and four equivalent I(1) atoms to form corner-sharing PbI6 octahedra. The corner-sharing octahedral tilt angles range from 20-25°. There are two inequivalent I sites. In the first I site, I(1) is bonded in a bent 150 degrees 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   8.920
_cell_length_b   9.013
_cell_length_c   12.741
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   1024.208
_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  0.388  0.411  0.321  1.0
  H  H1  1  0.612  0.589  0.679  1.0
  H  H2  1  0.888  0.089  0.679  1.0
  H  H3  1  0.112  0.911  0.321  1.0
  H  H4  1  0.612  0.589  0.821  1.0
  H  H5  1  0.388  0.411  0.179  1.0
  H  H6  1  0.112  0.911  0.179  1.0
  H  H7  1  0.888  0.089  0.821  1.0
  H  H8  1  0.603  0.578  0.315  1.0
  H  H9  1  0.397  0.422  0.685  1.0
  H  H10  1  0.103  0.922  0.685  1.0
  H  H11  1  0.897  0.078  0.315  1.0
  H  H12  1  0.397  0.422  0.815  1.0
  H  H13  1  0.603  0.578  0.185  1.0
  H  H14  1  0.897  0.078  0.185  1.0
  H  H15  1  0.103  0.922  0.815  1.0
  H  H16  1  0.543  0.332  0.250  1.0
  H  H17  1  0.457  0.668  0.750  1.0
  H  H18  1  0.043  0.168  0.750  1.0
  H  H19  1  0.957  0.832  0.250  1.0
  H  H20  1  0.460  0.654  0.250  1.0
  H  H21  1  0.540  0.346  0.750  1.0
  H  H22  1  0.960  0.846  0.750  1.0
  H  H23  1  0.040  0.154  0.250  1.0
  Pb  Pb24  1  0.000  0.500  0.000  1.0
  Pb  Pb25  1  0.500  0.000  0.000  1.0
  Pb  Pb26  1  0.000  0.500  0.500  1.0
  Pb  Pb27  1  0.500  0.000  0.500  1.0
  C  C28  1  0.042  0.919  0.250  1.0
  C  C29  1  0.958  0.081  0.750  1.0
  C  C30  1  0.542  0.581  0.750  1.0
  C  C31  1  0.458  0.419  0.250  1.0
  I  I32  1  0.197  0.199  0.018  1.0
  I  I33  1  0.803  0.801  0.982  1.0
  I  I34  1  0.697  0.301  0.982  1.0
  I  I35  1  0.303  0.699  0.018  1.0
  I  I36  1  0.803  0.801  0.518  1.0
  I  I37  1  0.197  0.199  0.482  1.0
  I  I38  1  0.303  0.699  0.482  1.0
  I  I39  1  0.697  0.301  0.518  1.0
  I  I40  1  0.942  0.478  0.250  1.0
  I  I41  1  0.058  0.522  0.750  1.0
  I  I42  1  0.442  0.022  0.750  1.0
  I  I43  1  0.558  0.978  0.250  1.0
  N  N44  1  0.035  0.934  0.750  1.0
  N  N45  1  0.965  0.066  0.250  1.0
  N  N46  1  0.535  0.566  0.250  1.0
  N  N47  1  0.465  0.434  0.750  1.0
[/CIF]
.
The compound 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(2) and four equivalent I(1) atoms to form corner-sharing PbI6 octahedra. The corner-sharing octahedral tilt angles range from 20-25°. There are two inequivalent I sites. In the first I site, I(1) is bonded in a bent 150 degrees 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   8.920
_cell_length_b   9.013
_cell_length_c   12.741
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   1024.208
_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  0.388  0.411  0.321  1.0
  H  H1  1  0.612  0.589  0.679  1.0
  H  H2  1  0.888  0.089  0.679  1.0
  H  H3  1  0.112  0.911  0.321  1.0
  H  H4  1  0.612  0.589  0.821  1.0
  H  H5  1  0.388  0.411  0.179  1.0
  H  H6  1  0.112  0.911  0.179  1.0
  H  H7  1  0.888  0.089  0.821  1.0
  H  H8  1  0.603  0.578  0.315  1.0
  H  H9  1  0.397  0.422  0.685  1.0
  H  H10  1  0.103  0.922  0.685  1.0
  H  H11  1  0.897  0.078  0.315  1.0
  H  H12  1  0.397  0.422  0.815  1.0
  H  H13  1  0.603  0.578  0.185  1.0
  H  H14  1  0.897  0.078  0.185  1.0
  H  H15  1  0.103  0.922  0.815  1.0
  H  H16  1  0.543  0.332  0.250  1.0
  H  H17  1  0.457  0.668  0.750  1.0
  H  H18  1  0.043  0.168  0.750  1.0
  H  H19  1  0.957  0.832  0.250  1.0
  H  H20  1  0.460  0.654  0.250  1.0
  H  H21  1  0.540  0.346  0.750  1.0
  H  H22  1  0.960  0.846  0.750  1.0
  H  H23  1  0.040  0.154  0.250  1.0
  Pb  Pb24  1  0.000  0.500  0.000  1.0
  Pb  Pb25  1  0.500  0.000  0.000  1.0
  Pb  Pb26  1  0.000  0.500  0.500  1.0
  Pb  Pb27  1  0.500  0.000  0.500  1.0
  C  C28  1  0.042  0.919  0.250  1.0
  C  C29  1  0.958  0.081  0.750  1.0
  C  C30  1  0.542  0.581  0.750  1.0
  C  C31  1  0.458  0.419  0.250  1.0
  I  I32  1  0.197  0.199  0.018  1.0
  I  I33  1  0.803  0.801  0.982  1.0
  I  I34  1  0.697  0.301  0.982  1.0
  I  I35  1  0.303  0.699  0.018  1.0
  I  I36  1  0.803  0.801  0.518  1.0
  I  I37  1  0.197  0.199  0.482  1.0
  I  I38  1  0.303  0.699  0.482  1.0
  I  I39  1  0.697  0.301  0.518  1.0
  I  I40  1  0.942  0.478  0.250  1.0
  I  I41  1  0.058  0.522  0.750  1.0
  I  I42  1  0.442  0.022  0.750  1.0
  I  I43  1  0.558  0.978  0.250  1.0
  N  N44  1  0.035  0.934  0.750  1.0
  N  N45  1  0.965  0.066  0.250  1.0
  N  N46  1  0.535  0.566  0.250  1.0
  N  N47  1  0.465  0.434  0.750  1.0
[/CIF]
.