The crystal structure described by CH3NH3PbBr3 crystallizes in the triclinic P1 space group. The structure consists of one methylammonium molecule inside a Pb4C3H18(NBr4)3 framework. In the Pb4C3H18(NBr4)3 framework, there are four inequivalent Pb sites. In the first Pb site, Pb(1) is bonded to one Br(1), one Br(11), one Br(3), one Br(5), one Br(7), and one Br(9) atom to form corner-sharing PbBr6 octahedra. The corner-sharing octahedral tilt angles range from 0-11°. In the second Pb site, Pb(2) is bonded to one Br(10), one Br(12), one Br(2), one Br(4), one Br(6), and one Br(8) atom to form corner-sharing PbBr6 octahedra. The corner-sharing octahedral tilt angles range from 0-11°. In the third Pb site, Pb(3) is bonded to one Br(1), one Br(10), one Br(12), one Br(3), one Br(6), and one Br(8) atom to form corner-sharing PbBr6 octahedra. The corner-sharing octahedral tilt angles range from 0-11°. In the fourth Pb site, Pb(4) is bonded to one Br(11), one Br(2), one Br(4), one Br(5), one Br(7), and one Br(9) atom to form corner-sharing PbBr6 octahedra. The corner-sharing octahedral tilt angles range from 0-11°. There are three inequivalent C sites. In the first C site, C(1) is bonded in a tetrahedral geometry to one N(1); one H(17); one H(24); and one H(6,16) atom. In the second C site, C(2) is bonded in a tetrahedral geometry to one N(2); one H(22); one H(6,16); and one H(7) atom. In the third C site, C(3) is bonded in a tetrahedral geometry to one N(3), one H(11), one H(12), and one H(21) atom. There are three inequivalent N sites. In the first N site, N(1) is bonded in a distorted tetrahedral geometry to one C(1), one H(18), one H(19), and one H(20) atom. In the second N site, N(2) is bonded in a distorted tetrahedral geometry to one C(2), one H(10), one H(8), and one H(9) atom. In the third N site, N(3) is bonded in a distorted tetrahedral geometry to one C(3), one H(13), one H(14), and one H(15) atom. There are seventeen inequivalent H sites. In the first H site, H(6,16) is bonded in a single-bond geometry to one C(2) atom. In the second H site, H(7) is bonded in a single-bond geometry to one C(2) atom. In the third H site, H(8) is bonded in a single-bond geometry to one N(2) atom. In the fourth H site, H(9) is bonded in a single-bond geometry to one N(2) and one Br(5) atom. In the fifth H site, H(10) is bonded in a single-bond geometry to one N(2) atom. In the sixth H site, H(11) is bonded in a single-bond geometry to one C(3) atom. In the seventh H site, H(12) is bonded in a single-bond geometry to one C(3) atom. In the eighth H site, H(13) is bonded in a single-bond geometry to one N(3) and one Br(8) atom. In the ninth H site, H(14) is bonded in a single-bond geometry to one N(3) atom. In the tenth H site, H(15) is bonded in a single-bond geometry to one N(3) atom. In the eleventh H site, H(17) is bonded in a single-bond geometry to one C(1) atom. In the twelfth H site, H(18) is bonded in a single-bond geometry to one N(1) atom. In the thirteenth H site, H(19) is bonded in a single-bond geometry to one N(1) and one Br(6) atom. In the fourteenth H site, H(20) is bonded in a single-bond geometry to one N(1) atom. In the fifteenth H site, H(21) is bonded in a single-bond geometry to one C(3) atom. In the sixteenth H site, H(22) is bonded in a single-bond geometry to one C(2) atom. In the seventeenth H site, H(24) is bonded in a single-bond geometry to one C(1) atom. There are twelve inequivalent Br sites. In the first Br site, Br(1) is bonded in a linear geometry to one Pb(1) and one Pb(3) atom. In the second Br site, Br(2) is bonded in a linear geometry to one Pb(2) and one Pb(4) atom. In the third Br site, Br(3) is bonded in a linear geometry to one Pb(1) and one Pb(3) atom. In the fourth Br site, Br(4) is bonded in a linear geometry to one Pb(2) and one Pb(4) atom. In the fifth Br site, Br(5) is bonded in a distorted T-shaped geometry to one Pb(1), one Pb(4), and one H(9) atom. In the sixth Br site, Br(6) is bonded in a distorted T-shaped geometry to one Pb(2), one Pb(3), and one H(19) atom. In the seventh Br site, Br(7) is bonded in a distorted linear geometry to one Pb(1) and one Pb(4) atom. In the eighth Br site, Br(8) is bonded in a distorted T-shaped geometry to one Pb(2), one Pb(3), and one H(13) atom. In the ninth Br site, Br(9) is bonded in a linear geometry to one Pb(1) and one Pb(4) atom. In the tenth Br site, Br(10) is bonded in a linear geometry to one Pb(2) and one Pb(3) atom. In the eleventh Br site, Br(11) is bonded in a distorted linear geometry to one Pb(1) and one Pb(4) atom. In the twelfth Br site, Br(12) is bonded in a linear geometry to one Pb(2) and one Pb(3) atom. is represented by the Crystallographic Information File (CIF) [CIF]
data_H6PbCBr3N
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   8.587
_cell_length_b   8.591
_cell_length_c   12.208
_cell_angle_alpha   89.431
_cell_angle_beta   89.522
_cell_angle_gamma   89.924
_symmetry_Int_Tables_number   1
_cell_volume   900.540
_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  0.584  0.082  0.704  1.0
  H  H1  1  0.379  0.036  0.707  1.0
  H  H2  1  0.606  0.967  0.887  1.0
  H  H3  1  0.419  0.918  0.887  1.0
  H  H4  1  0.464  0.104  0.889  1.0
  H  H5  1  0.080  0.585  0.702  1.0
  H  H6  1  0.878  0.530  0.707  1.0
  H  H7  1  0.109  0.478  0.884  1.0
  H  H8  1  0.925  0.416  0.890  1.0
  H  H9  1  0.965  0.606  0.886  1.0
  H  H10  1  0.117  0.510  0.203  1.0
  H  H11  1  0.930  0.604  0.206  1.0
  H  H12  1  0.069  0.409  0.386  1.0
  H  H13  1  0.890  0.490  0.388  1.0
  H  H14  1  0.046  0.602  0.385  1.0
  H  H15  1  0.579  0.085  0.203  1.0
  H  H16  1  0.378  0.025  0.207  1.0
  H  H17  1  0.609  0.982  0.386  1.0
  H  H18  1  0.425  0.916  0.391  1.0
  H  H19  1  0.462  0.107  0.386  1.0
  H  H20  1  0.941  0.396  0.205  1.0
  H  H21  1  0.025  0.383  0.705  1.0
  H  H22  1  0.519  0.882  0.705  1.0
  H  H23  1  0.530  0.881  0.207  1.0
  Pb  Pb24  1  0.002  0.000  0.007  1.0
  Pb  Pb25  1  0.502  0.501  0.507  1.0
  Pb  Pb26  1  0.997  0.001  0.507  1.0
  Pb  Pb27  1  0.501  0.501  0.007  1.0
  C  C28  1  0.496  0.998  0.234  1.0
  C  C29  1  0.995  0.499  0.733  1.0
  C  C30  1  0.997  0.502  0.233  1.0
  C  C31  1  0.496  0.000  0.734  1.0
  Br  Br32  1  0.999  1.000  0.250  1.0
  Br  Br33  1  0.499  0.501  0.750  1.0
  Br  Br34  1  0.000  1.000  0.750  1.0
  Br  Br35  1  0.501  0.500  0.250  1.0
  Br  Br36  1  0.775  0.273  0.004  1.0
  Br  Br37  1  0.271  0.772  0.502  1.0
  Br  Br38  1  0.731  0.777  0.003  1.0
  Br  Br39  1  0.226  0.272  0.502  1.0
  Br  Br40  1  0.230  0.728  0.002  1.0
  Br  Br41  1  0.726  0.227  0.504  1.0
  Br  Br42  1  0.278  0.231  0.003  1.0
  Br  Br43  1  0.773  0.726  0.504  1.0
  N  N44  1  0.499  0.001  0.356  1.0
  N  N45  1  0.999  0.500  0.855  1.0
  N  N46  1  0.000  0.501  0.355  1.0
  N  N47  1  0.497  0.998  0.856  1.0
[/CIF]
.
The crystal structure described by CH3NH3PbBr3 crystallizes in the triclinic P1 space group. The structure consists of one methylammonium molecule inside a Pb4C3H18(NBr4)3 framework. In the Pb4C3H18(NBr4)3 framework, there are four inequivalent Pb sites. In the first Pb site, Pb(1) is bonded to one Br(1), one Br(11), one Br(3), one Br(5), one Br(7), and one Br(9) atom to form corner-sharing PbBr6 octahedra. The corner-sharing octahedral tilt angles range from 0-11°. In the second Pb site, Pb(2) is bonded to one Br(10), one Br(12), one Br(2), one Br(4), one Br(6), and one Br(8) atom to form corner-sharing PbBr6 octahedra. The corner-sharing octahedral tilt angles range from 0-11°. In the third Pb site, Pb(3) is bonded to one Br(1), one Br(10), one Br(12), one Br(3), one Br(6), and one Br(8) atom to form corner-sharing PbBr6 octahedra. The corner-sharing octahedral tilt angles range from 0-11°. In the fourth Pb site, Pb(4) is bonded to one Br(11), one Br(2), one Br(4), one Br(5), one Br(7), and one Br(9) atom to form corner-sharing PbBr6 octahedra. The corner-sharing octahedral tilt angles range from 0-11°. There are three inequivalent C sites. In the first C site, C(1) is bonded in a tetrahedral geometry to one N(1); one H(17); one H(24); and one H(6,16) atom. In the second C site, C(2) is bonded in a tetrahedral geometry to one N(2); one H(22); one H(6,16); and one H(7) atom. In the third C site, C(3) is bonded in a tetrahedral geometry to one N(3), one H(11), one H(12), and one H(21) atom. There are three inequivalent N sites. In the first N site, N(1) is bonded in a distorted tetrahedral geometry to one C(1), one H(18), one H(19), and one H(20) atom. In the second N site, N(2) is bonded in a distorted tetrahedral geometry to one C(2), one H(10), one H(8), and one H(9) atom. In the third N site, N(3) is bonded in a distorted tetrahedral geometry to one C(3), one H(13), one H(14), and one H(15) atom. There are seventeen inequivalent H sites. In the first H site, H(6,16) is bonded in a single-bond geometry to one C(2) atom. In the second H site, H(7) is bonded in a single-bond geometry to one C(2) atom. In the third H site, H(8) is bonded in a single-bond geometry to one N(2) atom. In the fourth H site, H(9) is bonded in a single-bond geometry to one N(2) and one Br(5) atom. In the fifth H site, H(10) is bonded in a single-bond geometry to one N(2) atom. In the sixth H site, H(11) is bonded in a single-bond geometry to one C(3) atom. In the seventh H site, H(12) is bonded in a single-bond geometry to one C(3) atom. In the eighth H site, H(13) is bonded in a single-bond geometry to one N(3) and one Br(8) atom. In the ninth H site, H(14) is bonded in a single-bond geometry to one N(3) atom. In the tenth H site, H(15) is bonded in a single-bond geometry to one N(3) atom. In the eleventh H site, H(17) is bonded in a single-bond geometry to one C(1) atom. In the twelfth H site, H(18) is bonded in a single-bond geometry to one N(1) atom. In the thirteenth H site, H(19) is bonded in a single-bond geometry to one N(1) and one Br(6) atom. In the fourteenth H site, H(20) is bonded in a single-bond geometry to one N(1) atom. In the fifteenth H site, H(21) is bonded in a single-bond geometry to one C(3) atom. In the sixteenth H site, H(22) is bonded in a single-bond geometry to one C(2) atom. In the seventeenth H site, H(24) is bonded in a single-bond geometry to one C(1) atom. There are twelve inequivalent Br sites. In the first Br site, Br(1) is bonded in a linear geometry to one Pb(1) and one Pb(3) atom. In the second Br site, Br(2) is bonded in a linear geometry to one Pb(2) and one Pb(4) atom. In the third Br site, Br(3) is bonded in a linear geometry to one Pb(1) and one Pb(3) atom. In the fourth Br site, Br(4) is bonded in a linear geometry to one Pb(2) and one Pb(4) atom. In the fifth Br site, Br(5) is bonded in a distorted T-shaped geometry to one Pb(1), one Pb(4), and one H(9) atom. In the sixth Br site, Br(6) is bonded in a distorted T-shaped geometry to one Pb(2), one Pb(3), and one H(19) atom. In the seventh Br site, Br(7) is bonded in a distorted linear geometry to one Pb(1) and one Pb(4) atom. In the eighth Br site, Br(8) is bonded in a distorted T-shaped geometry to one Pb(2), one Pb(3), and one H(13) atom. In the ninth Br site, Br(9) is bonded in a linear geometry to one Pb(1) and one Pb(4) atom. In the tenth Br site, Br(10) is bonded in a linear geometry to one Pb(2) and one Pb(3) atom. In the eleventh Br site, Br(11) is bonded in a distorted linear geometry to one Pb(1) and one Pb(4) atom. In the twelfth Br site, Br(12) is bonded in a linear geometry to one Pb(2) and one Pb(3) atom. is represented by the Crystallographic Information File (CIF) [CIF]
data_H6PbCBr3N
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   8.587
_cell_length_b   8.591
_cell_length_c   12.208
_cell_angle_alpha   89.431
_cell_angle_beta   89.522
_cell_angle_gamma   89.924
_symmetry_Int_Tables_number   1
_cell_volume   900.540
_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  0.584  0.082  0.704  1.0
  H  H1  1  0.379  0.036  0.707  1.0
  H  H2  1  0.606  0.967  0.887  1.0
  H  H3  1  0.419  0.918  0.887  1.0
  H  H4  1  0.464  0.104  0.889  1.0
  H  H5  1  0.080  0.585  0.702  1.0
  H  H6  1  0.878  0.530  0.707  1.0
  H  H7  1  0.109  0.478  0.884  1.0
  H  H8  1  0.925  0.416  0.890  1.0
  H  H9  1  0.965  0.606  0.886  1.0
  H  H10  1  0.117  0.510  0.203  1.0
  H  H11  1  0.930  0.604  0.206  1.0
  H  H12  1  0.069  0.409  0.386  1.0
  H  H13  1  0.890  0.490  0.388  1.0
  H  H14  1  0.046  0.602  0.385  1.0
  H  H15  1  0.579  0.085  0.203  1.0
  H  H16  1  0.378  0.025  0.207  1.0
  H  H17  1  0.609  0.982  0.386  1.0
  H  H18  1  0.425  0.916  0.391  1.0
  H  H19  1  0.462  0.107  0.386  1.0
  H  H20  1  0.941  0.396  0.205  1.0
  H  H21  1  0.025  0.383  0.705  1.0
  H  H22  1  0.519  0.882  0.705  1.0
  H  H23  1  0.530  0.881  0.207  1.0
  Pb  Pb24  1  0.002  0.000  0.007  1.0
  Pb  Pb25  1  0.502  0.501  0.507  1.0
  Pb  Pb26  1  0.997  0.001  0.507  1.0
  Pb  Pb27  1  0.501  0.501  0.007  1.0
  C  C28  1  0.496  0.998  0.234  1.0
  C  C29  1  0.995  0.499  0.733  1.0
  C  C30  1  0.997  0.502  0.233  1.0
  C  C31  1  0.496  0.000  0.734  1.0
  Br  Br32  1  0.999  1.000  0.250  1.0
  Br  Br33  1  0.499  0.501  0.750  1.0
  Br  Br34  1  0.000  1.000  0.750  1.0
  Br  Br35  1  0.501  0.500  0.250  1.0
  Br  Br36  1  0.775  0.273  0.004  1.0
  Br  Br37  1  0.271  0.772  0.502  1.0
  Br  Br38  1  0.731  0.777  0.003  1.0
  Br  Br39  1  0.226  0.272  0.502  1.0
  Br  Br40  1  0.230  0.728  0.002  1.0
  Br  Br41  1  0.726  0.227  0.504  1.0
  Br  Br42  1  0.278  0.231  0.003  1.0
  Br  Br43  1  0.773  0.726  0.504  1.0
  N  N44  1  0.499  0.001  0.356  1.0
  N  N45  1  0.999  0.500  0.855  1.0
  N  N46  1  0.000  0.501  0.355  1.0
  N  N47  1  0.497  0.998  0.856  1.0
[/CIF]
.