The crystal structure described by MnO2 crystallizes in the monoclinic Cm space group. There are twelve inequivalent Mn sites. In the first Mn site, Mn(1) is bonded to one O(1), one O(2), one O(3), one O(4), one O(6), and one O(8) atom to form MnO6 octahedra that share  a cornercorner with one Mn(12)O4 tetrahedra, corners with two equivalent Mn(5)O4 tetrahedra,  an edgeedge with one Mn(11)O6 octahedra,  an edgeedge with one Mn(2)O6 octahedra, and edges with two equivalent Mn(1)O6 octahedra. In the second Mn site, Mn(2) is bonded to one O(4), one O(9), two equivalent O(5), and two equivalent O(6) atoms to form MnO6 octahedra that share corners with three equivalent Mn(5)O4 tetrahedra, edges with two equivalent Mn(1)O6 octahedra, and edges with two equivalent Mn(4)O6 octahedra. In the third Mn site, Mn(3) is bonded to one O(15), one O(7), and two equivalent O(10) atoms to form corner-sharing MnO4 tetrahedra. The corner-sharing octahedral tilt angles range from 52-53°. In the fourth Mn site, Mn(4) is bonded to one O(11), one O(12), one O(14), one O(5), one O(7), and one O(9) atom to form MnO6 octahedra that share  a cornercorner with one Mn(3)O4 tetrahedra,  a cornercorner with one Mn(5)O4 tetrahedra, corners with two equivalent Mn(8)O4 tetrahedra,  an edgeedge with one Mn(2)O6 octahedra, and edges with two equivalent Mn(4)O6 octahedra. In the fifth Mn site, Mn(5) is bonded to one O(14), one O(4), and two equivalent O(6) atoms to form corner-sharing MnO4 tetrahedra. The corner-sharing octahedral tilt angles range from 55-68°. In the sixth Mn site, Mn(6) is bonded to one O(13), one O(21), and two equivalent O(17) atoms to form corner-sharing MnO4 tetrahedra. The corner-sharing octahedral tilt angles range from 51-54°. In the seventh Mn site, Mn(7) is bonded to one O(10), one O(13), one O(15), one O(16), one O(18), and one O(20) atom to form MnO6 octahedra that share  a cornercorner with one Mn(6)O4 tetrahedra,  a cornercorner with one Mn(8)O4 tetrahedra, corners with two equivalent Mn(10)O4 tetrahedra, corners with two equivalent Mn(3)O4 tetrahedra, and edges with two equivalent Mn(7)O6 octahedra. In the eighth Mn site, Mn(8) is bonded to one O(11), one O(20), and two equivalent O(12) atoms to form corner-sharing MnO4 tetrahedra. The corner-sharing octahedral tilt angles range from 53-54°. In the ninth Mn site, Mn(9) is bonded to one O(17), one O(19), one O(21), one O(22), one O(23), and one O(24) atom to form MnO6 octahedra that share  a cornercorner with one Mn(10)O4 tetrahedra, corners with two equivalent Mn(12)O4 tetrahedra, corners with two equivalent Mn(6)O4 tetrahedra,  an edgeedge with one Mn(11)O6 octahedra, and edges with two equivalent Mn(9)O6 octahedra. In the tenth Mn site, Mn(10) is bonded to one O(16), one O(24), and two equivalent O(18) atoms to form corner-sharing MnO4 tetrahedra. The corner-sharing octahedral tilt angles range from 52-53°. In the eleventh Mn site, Mn(11) is bonded to one O(22), one O(3), two equivalent O(1), and two equivalent O(23) atoms to form MnO6 octahedra that share corners with three equivalent Mn(12)O4 tetrahedra, edges with two equivalent Mn(1)O6 octahedra, and edges with two equivalent Mn(9)O6 octahedra. In the twelfth Mn site, Mn(12) is bonded to one O(22), one O(8), and two equivalent O(23) atoms to form corner-sharing MnO4 tetrahedra. The corner-sharing octahedral tilt angles range from 55-70°. There are twenty-four inequivalent O sites. In the first O site, O(1) is bonded in a water-like geometry to one Mn(1) and one Mn(11) atom. In the second O site, O(2) is bonded in a water-like geometry to two equivalent Mn(1) atoms. In the third O site, O(3) is bonded in a distorted T-shaped geometry to one Mn(11) and two equivalent Mn(1) atoms. In the fourth O site, O(4) is bonded in a trigonal pyramidal geometry to one Mn(2), one Mn(5), and two equivalent Mn(1) atoms. In the fifth O site, O(5) is bonded in a water-like geometry to one Mn(2) and one Mn(4) atom. In the sixth O site, O(6) is bonded in a trigonal planar geometry to one Mn(1), one Mn(2), and one Mn(5) atom. In the seventh O site, O(7) is bonded in a distorted trigonal planar geometry to one Mn(3) and two equivalent Mn(4) atoms. In the eighth O site, O(8) is bonded in a trigonal planar geometry to one Mn(12) and two equivalent Mn(1) atoms. In the ninth O site, O(9) is bonded in a distorted T-shaped geometry to one Mn(2) and two equivalent Mn(4) atoms. In the tenth O site, O(10) is bonded in a bent 120 degrees geometry to one Mn(3) and one Mn(7) atom. In the eleventh O site, O(11) is bonded in a trigonal planar geometry to one Mn(8) and two equivalent Mn(4) atoms. In the twelfth O site, O(12) is bonded in a bent 120 degrees geometry to one Mn(4) and one Mn(8) atom. In the thirteenth O site, O(13) is bonded in a trigonal planar geometry to one Mn(6) and two equivalent Mn(7) atoms. In the fourteenth O site, O(14) is bonded in a trigonal planar geometry to one Mn(5) and two equivalent Mn(4) atoms. In the fifteenth O site, O(15) is bonded in a distorted trigonal planar geometry to one Mn(3) and two equivalent Mn(7) atoms. In the sixteenth O site, O(16) is bonded in a distorted trigonal planar geometry to one Mn(10) and two equivalent Mn(7) atoms. In the seventeenth O site, O(17) is bonded in a bent 120 degrees geometry to one Mn(6) and one Mn(9) atom. In the eighteenth O site, O(18) is bonded in a bent 120 degrees geometry to one Mn(10) and one Mn(7) atom. In the nineteenth O site, O(19) is bonded in a water-like geometry to two equivalent Mn(9) atoms. In the twentieth O site, O(20) is bonded in a trigonal planar geometry to one Mn(8) and two equivalent Mn(7) atoms. In the twenty-first O site, O(21) is bonded in a distorted trigonal planar geometry to one Mn(6) and two equivalent Mn(9) atoms. In the twenty-second O site, O(22) is bonded in a trigonal pyramidal geometry to one Mn(11), one Mn(12), and two equivalent Mn(9) atoms. In the twenty-third O site, O(23) is bonded in a trigonal planar geometry to one Mn(11), one Mn(12), and one Mn(9) atom. In the twenty-fourth O site, O(24) is bonded in a trigonal planar geometry to one Mn(10) and two equivalent Mn(9) atoms. is represented by the CIF card [CIF]
data_MnO2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.776
_cell_length_b   5.776
_cell_length_c   19.584
_cell_angle_alpha   78.030
_cell_angle_beta   78.030
_cell_angle_gamma   62.519
_symmetry_Int_Tables_number   1
_cell_volume   562.250
_cell_formula_units_Z   16
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
  Mn  Mn0  1  0.237  0.756  0.126  1.0
  Mn  Mn1  1  0.502  0.502  0.255  1.0
  Mn  Mn2  1  0.756  0.237  0.126  1.0
  Mn  Mn3  1  0.309  0.309  0.530  1.0
  Mn  Mn4  1  0.750  0.254  0.379  1.0
  Mn  Mn5  1  0.180  0.180  0.227  1.0
  Mn  Mn6  1  0.812  0.812  0.774  1.0
  Mn  Mn7  1  0.254  0.750  0.379  1.0
  Mn  Mn8  1  0.254  0.756  0.624  1.0
  Mn  Mn9  1  0.697  0.697  0.471  1.0
  Mn  Mn10  1  0.756  0.254  0.624  1.0
  Mn  Mn11  1  0.256  0.745  0.869  1.0
  Mn  Mn12  1  0.745  0.256  0.869  1.0
  Mn  Mn13  1  0.198  0.198  0.721  1.0
  Mn  Mn14  1  0.006  0.006  0.999  1.0
  Mn  Mn15  1  0.685  0.685  0.975  1.0
  O  O16  1  0.675  0.119  0.056  1.0
  O  O17  1  0.901  0.901  0.176  1.0
  O  O18  1  0.119  0.675  0.056  1.0
  O  O19  1  0.106  0.106  0.072  1.0
  O  O20  1  0.390  0.390  0.182  1.0
  O  O21  1  0.173  0.626  0.312  1.0
  O  O22  1  0.383  0.840  0.193  1.0
  O  O23  1  0.398  0.398  0.435  1.0
  O  O24  1  0.626  0.173  0.312  1.0
  O  O25  1  0.599  0.599  0.074  1.0
  O  O26  1  0.606  0.606  0.325  1.0
  O  O27  1  0.840  0.383  0.193  1.0
  O  O28  1  0.615  0.142  0.561  1.0
  O  O29  1  0.889  0.889  0.429  1.0
  O  O30  1  0.873  0.395  0.440  1.0
  O  O31  1  0.898  0.898  0.678  1.0
  O  O32  1  0.142  0.615  0.561  1.0
  O  O33  1  0.108  0.108  0.329  1.0
  O  O34  1  0.118  0.118  0.571  1.0
  O  O35  1  0.395  0.873  0.440  1.0
  O  O36  1  0.391  0.391  0.677  1.0
  O  O37  1  0.109  0.631  0.809  1.0
  O  O38  1  0.367  0.895  0.687  1.0
  O  O39  1  0.400  0.400  0.915  1.0
  O  O40  1  0.631  0.109  0.809  1.0
  O  O41  1  0.611  0.611  0.568  1.0
  O  O42  1  0.617  0.617  0.820  1.0
  O  O43  1  0.895  0.367  0.687  1.0
  O  O44  1  0.894  0.894  0.927  1.0
  O  O45  1  0.878  0.342  0.939  1.0
  O  O46  1  0.106  0.106  0.814  1.0
  O  O47  1  0.342  0.878  0.939  1.0
[/CIF]
.
The crystal structure described by MnO2 crystallizes in the monoclinic Cm space group. There are twelve inequivalent Mn sites. In the first Mn site, Mn(1) is bonded to one O(1), one O(2), one O(3), one O(4), one O(6), and one O(8) atom to form MnO6 octahedra that share  a cornercorner with one Mn(12)O4 tetrahedra, corners with two equivalent Mn(5)O4 tetrahedra,  an edgeedge with one Mn(11)O6 octahedra,  an edgeedge with one Mn(2)O6 octahedra, and edges with two equivalent Mn(1)O6 octahedra. In the second Mn site, Mn(2) is bonded to one O(4), one O(9), two equivalent O(5), and two equivalent O(6) atoms to form MnO6 octahedra that share corners with three equivalent Mn(5)O4 tetrahedra, edges with two equivalent Mn(1)O6 octahedra, and edges with two equivalent Mn(4)O6 octahedra. In the third Mn site, Mn(3) is bonded to one O(15), one O(7), and two equivalent O(10) atoms to form corner-sharing MnO4 tetrahedra. The corner-sharing octahedral tilt angles range from 52-53°. In the fourth Mn site, Mn(4) is bonded to one O(11), one O(12), one O(14), one O(5), one O(7), and one O(9) atom to form MnO6 octahedra that share  a cornercorner with one Mn(3)O4 tetrahedra,  a cornercorner with one Mn(5)O4 tetrahedra, corners with two equivalent Mn(8)O4 tetrahedra,  an edgeedge with one Mn(2)O6 octahedra, and edges with two equivalent Mn(4)O6 octahedra. In the fifth Mn site, Mn(5) is bonded to one O(14), one O(4), and two equivalent O(6) atoms to form corner-sharing MnO4 tetrahedra. The corner-sharing octahedral tilt angles range from 55-68°. In the sixth Mn site, Mn(6) is bonded to one O(13), one O(21), and two equivalent O(17) atoms to form corner-sharing MnO4 tetrahedra. The corner-sharing octahedral tilt angles range from 51-54°. In the seventh Mn site, Mn(7) is bonded to one O(10), one O(13), one O(15), one O(16), one O(18), and one O(20) atom to form MnO6 octahedra that share  a cornercorner with one Mn(6)O4 tetrahedra,  a cornercorner with one Mn(8)O4 tetrahedra, corners with two equivalent Mn(10)O4 tetrahedra, corners with two equivalent Mn(3)O4 tetrahedra, and edges with two equivalent Mn(7)O6 octahedra. In the eighth Mn site, Mn(8) is bonded to one O(11), one O(20), and two equivalent O(12) atoms to form corner-sharing MnO4 tetrahedra. The corner-sharing octahedral tilt angles range from 53-54°. In the ninth Mn site, Mn(9) is bonded to one O(17), one O(19), one O(21), one O(22), one O(23), and one O(24) atom to form MnO6 octahedra that share  a cornercorner with one Mn(10)O4 tetrahedra, corners with two equivalent Mn(12)O4 tetrahedra, corners with two equivalent Mn(6)O4 tetrahedra,  an edgeedge with one Mn(11)O6 octahedra, and edges with two equivalent Mn(9)O6 octahedra. In the tenth Mn site, Mn(10) is bonded to one O(16), one O(24), and two equivalent O(18) atoms to form corner-sharing MnO4 tetrahedra. The corner-sharing octahedral tilt angles range from 52-53°. In the eleventh Mn site, Mn(11) is bonded to one O(22), one O(3), two equivalent O(1), and two equivalent O(23) atoms to form MnO6 octahedra that share corners with three equivalent Mn(12)O4 tetrahedra, edges with two equivalent Mn(1)O6 octahedra, and edges with two equivalent Mn(9)O6 octahedra. In the twelfth Mn site, Mn(12) is bonded to one O(22), one O(8), and two equivalent O(23) atoms to form corner-sharing MnO4 tetrahedra. The corner-sharing octahedral tilt angles range from 55-70°. There are twenty-four inequivalent O sites. In the first O site, O(1) is bonded in a water-like geometry to one Mn(1) and one Mn(11) atom. In the second O site, O(2) is bonded in a water-like geometry to two equivalent Mn(1) atoms. In the third O site, O(3) is bonded in a distorted T-shaped geometry to one Mn(11) and two equivalent Mn(1) atoms. In the fourth O site, O(4) is bonded in a trigonal pyramidal geometry to one Mn(2), one Mn(5), and two equivalent Mn(1) atoms. In the fifth O site, O(5) is bonded in a water-like geometry to one Mn(2) and one Mn(4) atom. In the sixth O site, O(6) is bonded in a trigonal planar geometry to one Mn(1), one Mn(2), and one Mn(5) atom. In the seventh O site, O(7) is bonded in a distorted trigonal planar geometry to one Mn(3) and two equivalent Mn(4) atoms. In the eighth O site, O(8) is bonded in a trigonal planar geometry to one Mn(12) and two equivalent Mn(1) atoms. In the ninth O site, O(9) is bonded in a distorted T-shaped geometry to one Mn(2) and two equivalent Mn(4) atoms. In the tenth O site, O(10) is bonded in a bent 120 degrees geometry to one Mn(3) and one Mn(7) atom. In the eleventh O site, O(11) is bonded in a trigonal planar geometry to one Mn(8) and two equivalent Mn(4) atoms. In the twelfth O site, O(12) is bonded in a bent 120 degrees geometry to one Mn(4) and one Mn(8) atom. In the thirteenth O site, O(13) is bonded in a trigonal planar geometry to one Mn(6) and two equivalent Mn(7) atoms. In the fourteenth O site, O(14) is bonded in a trigonal planar geometry to one Mn(5) and two equivalent Mn(4) atoms. In the fifteenth O site, O(15) is bonded in a distorted trigonal planar geometry to one Mn(3) and two equivalent Mn(7) atoms. In the sixteenth O site, O(16) is bonded in a distorted trigonal planar geometry to one Mn(10) and two equivalent Mn(7) atoms. In the seventeenth O site, O(17) is bonded in a bent 120 degrees geometry to one Mn(6) and one Mn(9) atom. In the eighteenth O site, O(18) is bonded in a bent 120 degrees geometry to one Mn(10) and one Mn(7) atom. In the nineteenth O site, O(19) is bonded in a water-like geometry to two equivalent Mn(9) atoms. In the twentieth O site, O(20) is bonded in a trigonal planar geometry to one Mn(8) and two equivalent Mn(7) atoms. In the twenty-first O site, O(21) is bonded in a distorted trigonal planar geometry to one Mn(6) and two equivalent Mn(9) atoms. In the twenty-second O site, O(22) is bonded in a trigonal pyramidal geometry to one Mn(11), one Mn(12), and two equivalent Mn(9) atoms. In the twenty-third O site, O(23) is bonded in a trigonal planar geometry to one Mn(11), one Mn(12), and one Mn(9) atom. In the twenty-fourth O site, O(24) is bonded in a trigonal planar geometry to one Mn(10) and two equivalent Mn(9) atoms. is represented by the CIF card [CIF]
data_MnO2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.776
_cell_length_b   5.776
_cell_length_c   19.584
_cell_angle_alpha   78.030
_cell_angle_beta   78.030
_cell_angle_gamma   62.519
_symmetry_Int_Tables_number   1
_cell_volume   562.250
_cell_formula_units_Z   16
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
  Mn  Mn0  1  0.237  0.756  0.126  1.0
  Mn  Mn1  1  0.502  0.502  0.255  1.0
  Mn  Mn2  1  0.756  0.237  0.126  1.0
  Mn  Mn3  1  0.309  0.309  0.530  1.0
  Mn  Mn4  1  0.750  0.254  0.379  1.0
  Mn  Mn5  1  0.180  0.180  0.227  1.0
  Mn  Mn6  1  0.812  0.812  0.774  1.0
  Mn  Mn7  1  0.254  0.750  0.379  1.0
  Mn  Mn8  1  0.254  0.756  0.624  1.0
  Mn  Mn9  1  0.697  0.697  0.471  1.0
  Mn  Mn10  1  0.756  0.254  0.624  1.0
  Mn  Mn11  1  0.256  0.745  0.869  1.0
  Mn  Mn12  1  0.745  0.256  0.869  1.0
  Mn  Mn13  1  0.198  0.198  0.721  1.0
  Mn  Mn14  1  0.006  0.006  0.999  1.0
  Mn  Mn15  1  0.685  0.685  0.975  1.0
  O  O16  1  0.675  0.119  0.056  1.0
  O  O17  1  0.901  0.901  0.176  1.0
  O  O18  1  0.119  0.675  0.056  1.0
  O  O19  1  0.106  0.106  0.072  1.0
  O  O20  1  0.390  0.390  0.182  1.0
  O  O21  1  0.173  0.626  0.312  1.0
  O  O22  1  0.383  0.840  0.193  1.0
  O  O23  1  0.398  0.398  0.435  1.0
  O  O24  1  0.626  0.173  0.312  1.0
  O  O25  1  0.599  0.599  0.074  1.0
  O  O26  1  0.606  0.606  0.325  1.0
  O  O27  1  0.840  0.383  0.193  1.0
  O  O28  1  0.615  0.142  0.561  1.0
  O  O29  1  0.889  0.889  0.429  1.0
  O  O30  1  0.873  0.395  0.440  1.0
  O  O31  1  0.898  0.898  0.678  1.0
  O  O32  1  0.142  0.615  0.561  1.0
  O  O33  1  0.108  0.108  0.329  1.0
  O  O34  1  0.118  0.118  0.571  1.0
  O  O35  1  0.395  0.873  0.440  1.0
  O  O36  1  0.391  0.391  0.677  1.0
  O  O37  1  0.109  0.631  0.809  1.0
  O  O38  1  0.367  0.895  0.687  1.0
  O  O39  1  0.400  0.400  0.915  1.0
  O  O40  1  0.631  0.109  0.809  1.0
  O  O41  1  0.611  0.611  0.568  1.0
  O  O42  1  0.617  0.617  0.820  1.0
  O  O43  1  0.895  0.367  0.687  1.0
  O  O44  1  0.894  0.894  0.927  1.0
  O  O45  1  0.878  0.342  0.939  1.0
  O  O46  1  0.106  0.106  0.814  1.0
  O  O47  1  0.342  0.878  0.939  1.0
[/CIF]
.