The compound described by MnO2 crystallizes in the triclinic P1 space group. There are twelve inequivalent Mn sites. In the first Mn site, Mn(1) is bonded to one O(2), one O(3), one O(4), one O(6), one O(7), and one O(8) atom to form MnO6 octahedra that share  a cornercorner with one Mn(12)O4 tetrahedra,  an edgeedge with one Mn(3)O6 octahedra, edges with two equivalent Mn(4)O6 octahedra, and edges with two equivalent Mn(6)O6 octahedra. In the second Mn site, Mn(2) is bonded to one O(10), one O(15), one O(16), one O(20), one O(5), and one O(9) atom to form edge-sharing MnO6 octahedra. In the third Mn site, Mn(3) is bonded to one O(11), one O(12), one O(5), one O(6), one O(8), and one O(9) atom to form edge-sharing MnO6 octahedra. In the fourth Mn site, Mn(4) is bonded to one O(1), one O(12), one O(3), one O(4), one O(6), and one O(7) atom to form MnO6 octahedra that share  a cornercorner with one Mn(12)O4 tetrahedra,  an edgeedge with one Mn(3)O6 octahedra, edges with two equivalent Mn(1)O6 octahedra, and edges with two equivalent Mn(6)O6 octahedra. In the fifth Mn site, Mn(5) is bonded to one O(10), one O(11), one O(14), one O(15), one O(16), and one O(9) atom to form edge-sharing MnO6 octahedra. In the sixth Mn site, Mn(6) is bonded to one O(1), one O(12), one O(2), one O(3), one O(7), and one O(8) atom to form MnO6 octahedra that share  a cornercorner with one Mn(12)O4 tetrahedra,  an edgeedge with one Mn(3)O6 octahedra, edges with two equivalent Mn(1)O6 octahedra, and edges with two equivalent Mn(4)O6 octahedra. In the seventh Mn site, Mn(7) is bonded to one O(13), one O(14), one O(16), one O(18), one O(19), and one O(20) atom to form edge-sharing MnO6 octahedra. In the eighth Mn site, Mn(8) is bonded to one O(10), one O(11), one O(14), one O(15), one O(20), and one O(5) atom to form edge-sharing MnO6 octahedra. In the ninth Mn site, Mn(9) is bonded to one O(17), one O(18), one O(19), one O(21), one O(22), and one O(23) atom to form MnO6 octahedra that share corners with two equivalent Mn(12)O4 tetrahedra,  an edgeedge with one Mn(7)O6 octahedra, edges with two equivalent Mn(10)O6 octahedra, and edges with two equivalent Mn(11)O6 octahedra. In the tenth Mn site, Mn(10) is bonded to one O(13), one O(17), one O(19), one O(21), one O(23), and one O(24) atom to form MnO6 octahedra that share corners with two equivalent Mn(12)O4 tetrahedra,  an edgeedge with one Mn(7)O6 octahedra, edges with two equivalent Mn(11)O6 octahedra, and edges with two equivalent Mn(9)O6 octahedra. In the eleventh Mn site, Mn(11) is bonded to one O(13), one O(17), one O(18), one O(22), one O(23), and one O(24) atom to form MnO6 octahedra that share corners with two equivalent Mn(12)O4 tetrahedra,  an edgeedge with one Mn(7)O6 octahedra, edges with two equivalent Mn(10)O6 octahedra, and edges with two equivalent Mn(9)O6 octahedra. In the twelfth Mn site, Mn(12) is bonded to one O(21), one O(22), one O(24), and one O(7) atom to form corner-sharing MnO4 tetrahedra. The corner-sharing octahedral tilt angles range from 55-59°. There are twenty-four inequivalent O sites. In the first O site, O(1) is bonded in a water-like geometry to one Mn(4) and one Mn(6) atom. In the second O site, O(2) is bonded in a water-like geometry to one Mn(1) and one Mn(6) atom. In the third O site, O(3) is bonded in a distorted T-shaped geometry to one Mn(1), one Mn(4), and one Mn(6) atom. In the fourth O site, O(4) is bonded in a water-like geometry to one Mn(1) and one Mn(4) atom. In the fifth O site, O(5) is bonded in a distorted T-shaped geometry to one Mn(2), one Mn(3), and one Mn(8) atom. In the sixth O site, O(6) is bonded in a distorted trigonal non-coplanar geometry to one Mn(1), one Mn(3), and one Mn(4) atom. In the seventh O site, O(7) is bonded in a distorted trigonal pyramidal geometry to one Mn(1), one Mn(12), one Mn(4), and one Mn(6) atom. In the eighth O site, O(8) is bonded in a distorted trigonal non-coplanar geometry to one Mn(1), one Mn(3), and one Mn(6) atom. In the ninth O site, O(9) is bonded in a distorted T-shaped geometry to one Mn(2), one Mn(3), and one Mn(5) atom. In the tenth O site, O(10) is bonded in a distorted T-shaped geometry to one Mn(2), one Mn(5), and one Mn(8) atom. In the eleventh O site, O(11) is bonded in a distorted T-shaped geometry to one Mn(3), one Mn(5), and one Mn(8) atom. In the twelfth O site, O(12) is bonded in a distorted trigonal non-coplanar geometry to one Mn(3), one Mn(4), and one Mn(6) atom. In the thirteenth O site, O(13) is bonded in a distorted T-shaped geometry to one Mn(10), one Mn(11), and one Mn(7) atom. In the fourteenth O site, O(14) is bonded in a distorted T-shaped geometry to one Mn(5), one Mn(7), and one Mn(8) atom. In the fifteenth O site, O(15) is bonded in a distorted T-shaped geometry to one Mn(2), one Mn(5), and one Mn(8) atom. In the sixteenth O site, O(16) is bonded in a distorted T-shaped geometry to one Mn(2), one Mn(5), and one Mn(7) atom. In the seventeenth O site, O(17) is bonded in a distorted T-shaped geometry to one Mn(10), one Mn(11), and one Mn(9) atom. In the eighteenth O site, O(18) is bonded in a distorted T-shaped geometry to one Mn(11), one Mn(7), and one Mn(9) atom. In the nineteenth O site, O(19) is bonded in a distorted T-shaped geometry to one Mn(10), one Mn(7), and one Mn(9) atom. In the twentieth O site, O(20) is bonded in a distorted T-shaped geometry to one Mn(2), one Mn(7), and one Mn(8) atom. In the twenty-first O site, O(21) is bonded in a trigonal planar geometry to one Mn(10), one Mn(12), and one Mn(9) atom. In the twenty-second O site, O(22) is bonded in a trigonal planar geometry to one Mn(11), one Mn(12), and one Mn(9) atom. In the twenty-third O site, O(23) is bonded in a distorted trigonal non-coplanar geometry to one Mn(10), one Mn(11), and one Mn(9) atom. In the twenty-fourth O site, O(24) is bonded in a trigonal planar geometry to one Mn(10), one Mn(11), and one Mn(12) atom. is represented by the CIF file [CIF]
data_MnO2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.819
_cell_length_b   5.818
_cell_length_c   17.516
_cell_angle_alpha   59.977
_cell_angle_beta   60.239
_cell_angle_gamma   59.970
_symmetry_Int_Tables_number   1
_cell_volume   419.880
_cell_formula_units_Z   12
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  0.494  0.494  0.168  1.0
  Mn  Mn1  1  0.002  0.501  0.499  1.0
  Mn  Mn2  1  0.502  0.500  0.332  1.0
  Mn  Mn3  1  0.494  0.009  0.167  1.0
  Mn  Mn4  1  0.501  0.501  0.499  1.0
  Mn  Mn5  1  0.005  0.494  0.169  1.0
  Mn  Mn6  1  0.502  0.505  0.664  1.0
  Mn  Mn7  1  0.501  0.002  0.499  1.0
  Mn  Mn8  1  0.502  0.502  0.831  1.0
  Mn  Mn9  1  0.502  0.005  0.830  1.0
  Mn  Mn10  1  0.002  0.502  0.831  1.0
  Mn  Mn11  1  0.882  0.872  0.955  1.0
  O  O12  1  0.238  0.238  0.104  1.0
  O  O13  1  0.238  0.712  0.103  1.0
  O  O14  1  0.261  0.260  0.239  1.0
  O  O15  1  0.711  0.238  0.104  1.0
  O  O16  1  0.264  0.265  0.422  1.0
  O  O17  1  0.298  0.732  0.246  1.0
  O  O18  1  0.736  0.741  0.095  1.0
  O  O19  1  0.733  0.296  0.246  1.0
  O  O20  1  0.265  0.705  0.422  1.0
  O  O21  1  0.267  0.266  0.567  1.0
  O  O22  1  0.706  0.264  0.422  1.0
  O  O23  1  0.733  0.731  0.246  1.0
  O  O24  1  0.267  0.269  0.753  1.0
  O  O25  1  0.296  0.737  0.577  1.0
  O  O26  1  0.735  0.736  0.431  1.0
  O  O27  1  0.735  0.297  0.578  1.0
  O  O28  1  0.267  0.266  0.900  1.0
  O  O29  1  0.267  0.707  0.753  1.0
  O  O30  1  0.707  0.267  0.753  1.0
  O  O31  1  0.737  0.736  0.577  1.0
  O  O32  1  0.282  0.755  0.902  1.0
  O  O33  1  0.758  0.282  0.901  1.0
  O  O34  1  0.734  0.736  0.765  1.0
  O  O35  1  0.756  0.753  0.903  1.0
[/CIF]
.
The compound described by MnO2 crystallizes in the triclinic P1 space group. There are twelve inequivalent Mn sites. In the first Mn site, Mn(1) is bonded to one O(2), one O(3), one O(4), one O(6), one O(7), and one O(8) atom to form MnO6 octahedra that share  a cornercorner with one Mn(12)O4 tetrahedra,  an edgeedge with one Mn(3)O6 octahedra, edges with two equivalent Mn(4)O6 octahedra, and edges with two equivalent Mn(6)O6 octahedra. In the second Mn site, Mn(2) is bonded to one O(10), one O(15), one O(16), one O(20), one O(5), and one O(9) atom to form edge-sharing MnO6 octahedra. In the third Mn site, Mn(3) is bonded to one O(11), one O(12), one O(5), one O(6), one O(8), and one O(9) atom to form edge-sharing MnO6 octahedra. In the fourth Mn site, Mn(4) is bonded to one O(1), one O(12), one O(3), one O(4), one O(6), and one O(7) atom to form MnO6 octahedra that share  a cornercorner with one Mn(12)O4 tetrahedra,  an edgeedge with one Mn(3)O6 octahedra, edges with two equivalent Mn(1)O6 octahedra, and edges with two equivalent Mn(6)O6 octahedra. In the fifth Mn site, Mn(5) is bonded to one O(10), one O(11), one O(14), one O(15), one O(16), and one O(9) atom to form edge-sharing MnO6 octahedra. In the sixth Mn site, Mn(6) is bonded to one O(1), one O(12), one O(2), one O(3), one O(7), and one O(8) atom to form MnO6 octahedra that share  a cornercorner with one Mn(12)O4 tetrahedra,  an edgeedge with one Mn(3)O6 octahedra, edges with two equivalent Mn(1)O6 octahedra, and edges with two equivalent Mn(4)O6 octahedra. In the seventh Mn site, Mn(7) is bonded to one O(13), one O(14), one O(16), one O(18), one O(19), and one O(20) atom to form edge-sharing MnO6 octahedra. In the eighth Mn site, Mn(8) is bonded to one O(10), one O(11), one O(14), one O(15), one O(20), and one O(5) atom to form edge-sharing MnO6 octahedra. In the ninth Mn site, Mn(9) is bonded to one O(17), one O(18), one O(19), one O(21), one O(22), and one O(23) atom to form MnO6 octahedra that share corners with two equivalent Mn(12)O4 tetrahedra,  an edgeedge with one Mn(7)O6 octahedra, edges with two equivalent Mn(10)O6 octahedra, and edges with two equivalent Mn(11)O6 octahedra. In the tenth Mn site, Mn(10) is bonded to one O(13), one O(17), one O(19), one O(21), one O(23), and one O(24) atom to form MnO6 octahedra that share corners with two equivalent Mn(12)O4 tetrahedra,  an edgeedge with one Mn(7)O6 octahedra, edges with two equivalent Mn(11)O6 octahedra, and edges with two equivalent Mn(9)O6 octahedra. In the eleventh Mn site, Mn(11) is bonded to one O(13), one O(17), one O(18), one O(22), one O(23), and one O(24) atom to form MnO6 octahedra that share corners with two equivalent Mn(12)O4 tetrahedra,  an edgeedge with one Mn(7)O6 octahedra, edges with two equivalent Mn(10)O6 octahedra, and edges with two equivalent Mn(9)O6 octahedra. In the twelfth Mn site, Mn(12) is bonded to one O(21), one O(22), one O(24), and one O(7) atom to form corner-sharing MnO4 tetrahedra. The corner-sharing octahedral tilt angles range from 55-59°. There are twenty-four inequivalent O sites. In the first O site, O(1) is bonded in a water-like geometry to one Mn(4) and one Mn(6) atom. In the second O site, O(2) is bonded in a water-like geometry to one Mn(1) and one Mn(6) atom. In the third O site, O(3) is bonded in a distorted T-shaped geometry to one Mn(1), one Mn(4), and one Mn(6) atom. In the fourth O site, O(4) is bonded in a water-like geometry to one Mn(1) and one Mn(4) atom. In the fifth O site, O(5) is bonded in a distorted T-shaped geometry to one Mn(2), one Mn(3), and one Mn(8) atom. In the sixth O site, O(6) is bonded in a distorted trigonal non-coplanar geometry to one Mn(1), one Mn(3), and one Mn(4) atom. In the seventh O site, O(7) is bonded in a distorted trigonal pyramidal geometry to one Mn(1), one Mn(12), one Mn(4), and one Mn(6) atom. In the eighth O site, O(8) is bonded in a distorted trigonal non-coplanar geometry to one Mn(1), one Mn(3), and one Mn(6) atom. In the ninth O site, O(9) is bonded in a distorted T-shaped geometry to one Mn(2), one Mn(3), and one Mn(5) atom. In the tenth O site, O(10) is bonded in a distorted T-shaped geometry to one Mn(2), one Mn(5), and one Mn(8) atom. In the eleventh O site, O(11) is bonded in a distorted T-shaped geometry to one Mn(3), one Mn(5), and one Mn(8) atom. In the twelfth O site, O(12) is bonded in a distorted trigonal non-coplanar geometry to one Mn(3), one Mn(4), and one Mn(6) atom. In the thirteenth O site, O(13) is bonded in a distorted T-shaped geometry to one Mn(10), one Mn(11), and one Mn(7) atom. In the fourteenth O site, O(14) is bonded in a distorted T-shaped geometry to one Mn(5), one Mn(7), and one Mn(8) atom. In the fifteenth O site, O(15) is bonded in a distorted T-shaped geometry to one Mn(2), one Mn(5), and one Mn(8) atom. In the sixteenth O site, O(16) is bonded in a distorted T-shaped geometry to one Mn(2), one Mn(5), and one Mn(7) atom. In the seventeenth O site, O(17) is bonded in a distorted T-shaped geometry to one Mn(10), one Mn(11), and one Mn(9) atom. In the eighteenth O site, O(18) is bonded in a distorted T-shaped geometry to one Mn(11), one Mn(7), and one Mn(9) atom. In the nineteenth O site, O(19) is bonded in a distorted T-shaped geometry to one Mn(10), one Mn(7), and one Mn(9) atom. In the twentieth O site, O(20) is bonded in a distorted T-shaped geometry to one Mn(2), one Mn(7), and one Mn(8) atom. In the twenty-first O site, O(21) is bonded in a trigonal planar geometry to one Mn(10), one Mn(12), and one Mn(9) atom. In the twenty-second O site, O(22) is bonded in a trigonal planar geometry to one Mn(11), one Mn(12), and one Mn(9) atom. In the twenty-third O site, O(23) is bonded in a distorted trigonal non-coplanar geometry to one Mn(10), one Mn(11), and one Mn(9) atom. In the twenty-fourth O site, O(24) is bonded in a trigonal planar geometry to one Mn(10), one Mn(11), and one Mn(12) atom. is represented by the CIF file [CIF]
data_MnO2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.819
_cell_length_b   5.818
_cell_length_c   17.516
_cell_angle_alpha   59.977
_cell_angle_beta   60.239
_cell_angle_gamma   59.970
_symmetry_Int_Tables_number   1
_cell_volume   419.880
_cell_formula_units_Z   12
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  0.494  0.494  0.168  1.0
  Mn  Mn1  1  0.002  0.501  0.499  1.0
  Mn  Mn2  1  0.502  0.500  0.332  1.0
  Mn  Mn3  1  0.494  0.009  0.167  1.0
  Mn  Mn4  1  0.501  0.501  0.499  1.0
  Mn  Mn5  1  0.005  0.494  0.169  1.0
  Mn  Mn6  1  0.502  0.505  0.664  1.0
  Mn  Mn7  1  0.501  0.002  0.499  1.0
  Mn  Mn8  1  0.502  0.502  0.831  1.0
  Mn  Mn9  1  0.502  0.005  0.830  1.0
  Mn  Mn10  1  0.002  0.502  0.831  1.0
  Mn  Mn11  1  0.882  0.872  0.955  1.0
  O  O12  1  0.238  0.238  0.104  1.0
  O  O13  1  0.238  0.712  0.103  1.0
  O  O14  1  0.261  0.260  0.239  1.0
  O  O15  1  0.711  0.238  0.104  1.0
  O  O16  1  0.264  0.265  0.422  1.0
  O  O17  1  0.298  0.732  0.246  1.0
  O  O18  1  0.736  0.741  0.095  1.0
  O  O19  1  0.733  0.296  0.246  1.0
  O  O20  1  0.265  0.705  0.422  1.0
  O  O21  1  0.267  0.266  0.567  1.0
  O  O22  1  0.706  0.264  0.422  1.0
  O  O23  1  0.733  0.731  0.246  1.0
  O  O24  1  0.267  0.269  0.753  1.0
  O  O25  1  0.296  0.737  0.577  1.0
  O  O26  1  0.735  0.736  0.431  1.0
  O  O27  1  0.735  0.297  0.578  1.0
  O  O28  1  0.267  0.266  0.900  1.0
  O  O29  1  0.267  0.707  0.753  1.0
  O  O30  1  0.707  0.267  0.753  1.0
  O  O31  1  0.737  0.736  0.577  1.0
  O  O32  1  0.282  0.755  0.902  1.0
  O  O33  1  0.758  0.282  0.901  1.0
  O  O34  1  0.734  0.736  0.765  1.0
  O  O35  1  0.756  0.753  0.903  1.0
[/CIF]
.