The structure described by YMnO3 crystallizes in the hexagonal P6_3cm space group. There are two inequivalent Y sites. In the first Y site, Y(1) is bonded in a 7-coordinate geometry to one O(1), three equivalent O(3), and three equivalent O(4) atoms. In the second Y site, Y(2) is bonded to one O(2), three equivalent O(3), and three equivalent O(4) atoms to form distorted YO7 pentagonal bipyramids that share corners with three equivalent Mn(1)O5 trigonal bipyramids and edges with three equivalent Mn(1)O5 trigonal bipyramids. Mn(1) is bonded to one O(2), one O(3), one O(4), and two equivalent O(1) atoms to form MnO5 trigonal bipyramids that share  a cornercorner with one Y(2)O7 pentagonal bipyramid, corners with six equivalent Mn(1)O5 trigonal bipyramids, and  an edgeedge with one Y(2)O7 pentagonal bipyramid. There are four inequivalent O sites. In the first O site, O(1) is bonded to one Y(1) and three equivalent Mn(1) atoms to form OYMn3 trigonal pyramids that share corners with six equivalent O(3)Y3Mn tetrahedra, corners with three equivalent O(1)YMn3 trigonal pyramids, corners with three equivalent O(2)YMn3 trigonal pyramids, and edges with three equivalent O(4)Y3Mn tetrahedra. In the second O site, O(2) is bonded to one Y(2) and three equivalent Mn(1) atoms to form OYMn3 trigonal pyramids that share corners with six equivalent O(4)Y3Mn tetrahedra, corners with six equivalent O(1)YMn3 trigonal pyramids, and edges with three equivalent O(3)Y3Mn tetrahedra. In the third O site, O(3) is bonded to one Y(2), two equivalent Y(1), and one Mn(1) atom to form distorted OY3Mn tetrahedra that share corners with four equivalent O(4)Y3Mn tetrahedra, corners with six equivalent O(3)Y3Mn tetrahedra, corners with four equivalent O(1)YMn3 trigonal pyramids, edges with three equivalent O(4)Y3Mn tetrahedra, and  an edgeedge with one O(2)YMn3 trigonal pyramid. In the fourth O site, O(4) is bonded to one Y(2), two equivalent Y(1), and one Mn(1) atom to form OY3Mn tetrahedra that share corners with four equivalent O(3)Y3Mn tetrahedra, corners with six equivalent O(4)Y3Mn tetrahedra, corners with two equivalent O(2)YMn3 trigonal pyramids, edges with three equivalent O(3)Y3Mn tetrahedra, and edges with two equivalent O(1)YMn3 trigonal pyramids. is represented by the CIF card [CIF]
data_YMnO3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.138
_cell_length_b   6.138
_cell_length_c   11.440
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   119.999
_symmetry_Int_Tables_number   1
_cell_volume   373.274
_cell_formula_units_Z   6
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
  Y  Y0  1  0.667  0.333  0.233  1.0
  Y  Y1  1  0.333  0.667  0.733  1.0
  Y  Y2  1  0.667  0.333  0.733  1.0
  Y  Y3  1  0.333  0.667  0.233  1.0
  Y  Y4  1  1.000  1.000  0.777  1.0
  Y  Y5  1  0.000  0.000  0.277  1.0
  Mn  Mn6  1  0.666  1.000  0.501  1.0
  Mn  Mn7  1  0.666  0.666  0.001  1.0
  Mn  Mn8  1  0.000  0.334  0.001  1.0
  Mn  Mn9  1  1.000  0.666  0.501  1.0
  Mn  Mn10  1  0.334  0.334  0.501  1.0
  Mn  Mn11  1  0.334  0.000  0.001  1.0
  O  O12  1  0.667  0.333  0.020  1.0
  O  O13  1  0.333  0.667  0.520  1.0
  O  O14  1  0.667  0.333  0.520  1.0
  O  O15  1  0.333  0.667  0.020  1.0
  O  O16  1  1.000  1.000  0.979  1.0
  O  O17  1  0.000  0.000  0.479  1.0
  O  O18  1  0.359  0.000  0.838  1.0
  O  O19  1  0.359  0.359  0.338  1.0
  O  O20  1  1.000  0.641  0.338  1.0
  O  O21  1  0.000  0.359  0.838  1.0
  O  O22  1  0.641  0.641  0.838  1.0
  O  O23  1  0.641  1.000  0.338  1.0
  O  O24  1  0.307  0.000  0.165  1.0
  O  O25  1  0.307  0.307  0.665  1.0
  O  O26  1  1.000  0.693  0.665  1.0
  O  O27  1  0.000  0.307  0.165  1.0
  O  O28  1  0.693  0.693  0.165  1.0
  O  O29  1  0.693  1.000  0.665  1.0
[/CIF]
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The structure described by YMnO3 crystallizes in the hexagonal P6_3cm space group. There are two inequivalent Y sites. In the first Y site, Y(1) is bonded in a 7-coordinate geometry to one O(1), three equivalent O(3), and three equivalent O(4) atoms. In the second Y site, Y(2) is bonded to one O(2), three equivalent O(3), and three equivalent O(4) atoms to form distorted YO7 pentagonal bipyramids that share corners with three equivalent Mn(1)O5 trigonal bipyramids and edges with three equivalent Mn(1)O5 trigonal bipyramids. Mn(1) is bonded to one O(2), one O(3), one O(4), and two equivalent O(1) atoms to form MnO5 trigonal bipyramids that share  a cornercorner with one Y(2)O7 pentagonal bipyramid, corners with six equivalent Mn(1)O5 trigonal bipyramids, and  an edgeedge with one Y(2)O7 pentagonal bipyramid. There are four inequivalent O sites. In the first O site, O(1) is bonded to one Y(1) and three equivalent Mn(1) atoms to form OYMn3 trigonal pyramids that share corners with six equivalent O(3)Y3Mn tetrahedra, corners with three equivalent O(1)YMn3 trigonal pyramids, corners with three equivalent O(2)YMn3 trigonal pyramids, and edges with three equivalent O(4)Y3Mn tetrahedra. In the second O site, O(2) is bonded to one Y(2) and three equivalent Mn(1) atoms to form OYMn3 trigonal pyramids that share corners with six equivalent O(4)Y3Mn tetrahedra, corners with six equivalent O(1)YMn3 trigonal pyramids, and edges with three equivalent O(3)Y3Mn tetrahedra. In the third O site, O(3) is bonded to one Y(2), two equivalent Y(1), and one Mn(1) atom to form distorted OY3Mn tetrahedra that share corners with four equivalent O(4)Y3Mn tetrahedra, corners with six equivalent O(3)Y3Mn tetrahedra, corners with four equivalent O(1)YMn3 trigonal pyramids, edges with three equivalent O(4)Y3Mn tetrahedra, and  an edgeedge with one O(2)YMn3 trigonal pyramid. In the fourth O site, O(4) is bonded to one Y(2), two equivalent Y(1), and one Mn(1) atom to form OY3Mn tetrahedra that share corners with four equivalent O(3)Y3Mn tetrahedra, corners with six equivalent O(4)Y3Mn tetrahedra, corners with two equivalent O(2)YMn3 trigonal pyramids, edges with three equivalent O(3)Y3Mn tetrahedra, and edges with two equivalent O(1)YMn3 trigonal pyramids. is represented by the CIF card [CIF]
data_YMnO3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.138
_cell_length_b   6.138
_cell_length_c   11.440
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   119.999
_symmetry_Int_Tables_number   1
_cell_volume   373.274
_cell_formula_units_Z   6
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
  Y  Y0  1  0.667  0.333  0.233  1.0
  Y  Y1  1  0.333  0.667  0.733  1.0
  Y  Y2  1  0.667  0.333  0.733  1.0
  Y  Y3  1  0.333  0.667  0.233  1.0
  Y  Y4  1  1.000  1.000  0.777  1.0
  Y  Y5  1  0.000  0.000  0.277  1.0
  Mn  Mn6  1  0.666  1.000  0.501  1.0
  Mn  Mn7  1  0.666  0.666  0.001  1.0
  Mn  Mn8  1  0.000  0.334  0.001  1.0
  Mn  Mn9  1  1.000  0.666  0.501  1.0
  Mn  Mn10  1  0.334  0.334  0.501  1.0
  Mn  Mn11  1  0.334  0.000  0.001  1.0
  O  O12  1  0.667  0.333  0.020  1.0
  O  O13  1  0.333  0.667  0.520  1.0
  O  O14  1  0.667  0.333  0.520  1.0
  O  O15  1  0.333  0.667  0.020  1.0
  O  O16  1  1.000  1.000  0.979  1.0
  O  O17  1  0.000  0.000  0.479  1.0
  O  O18  1  0.359  0.000  0.838  1.0
  O  O19  1  0.359  0.359  0.338  1.0
  O  O20  1  1.000  0.641  0.338  1.0
  O  O21  1  0.000  0.359  0.838  1.0
  O  O22  1  0.641  0.641  0.838  1.0
  O  O23  1  0.641  1.000  0.338  1.0
  O  O24  1  0.307  0.000  0.165  1.0
  O  O25  1  0.307  0.307  0.665  1.0
  O  O26  1  1.000  0.693  0.665  1.0
  O  O27  1  0.000  0.307  0.165  1.0
  O  O28  1  0.693  0.693  0.165  1.0
  O  O29  1  0.693  1.000  0.665  1.0
[/CIF]
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