The material structure described by ScMnO3 crystallizes in the hexagonal P6_3cm space group. There are two inequivalent Sc sites. In the first Sc site, Sc(1) is bonded to one O(2), three equivalent O(3), and three equivalent O(4) atoms to form distorted ScO7 pentagonal bipyramids that share corners with three equivalent Mn(1)O5 trigonal bipyramids, edges with six equivalent Sc(2)O7 pentagonal bipyramids, and edges with three equivalent Mn(1)O5 trigonal bipyramids. In the second Sc site, Sc(2) is bonded to one O(1), three equivalent O(3), and three equivalent O(4) atoms to form distorted ScO7 pentagonal bipyramids that share corners with three equivalent Mn(1)O5 trigonal bipyramids, edges with three equivalent Sc(1)O7 pentagonal bipyramids, edges with three equivalent Sc(2)O7 pentagonal 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 Sc(1)O7 pentagonal bipyramid, corners with two equivalent Sc(2)O7 pentagonal bipyramids, corners with six equivalent Mn(1)O5 trigonal bipyramids,  an edgeedge with one Sc(1)O7 pentagonal bipyramid, and edges with two equivalent Sc(2)O7 pentagonal bipyramids. There are four inequivalent O sites. In the first O site, O(1) is bonded to one Sc(2) and three equivalent Mn(1) atoms to form OScMn3 trigonal pyramids that share corners with six equivalent O(3)Sc3Mn tetrahedra, corners with three equivalent O(1)ScMn3 trigonal pyramids, corners with three equivalent O(2)ScMn3 trigonal pyramids, and edges with three equivalent O(4)Sc3Mn tetrahedra. In the second O site, O(2) is bonded to one Sc(1) and three equivalent Mn(1) atoms to form OScMn3 trigonal pyramids that share corners with six equivalent O(4)Sc3Mn tetrahedra, corners with six equivalent O(1)ScMn3 trigonal pyramids, and edges with three equivalent O(3)Sc3Mn tetrahedra. In the third O site, O(3) is bonded to one Sc(1), two equivalent Sc(2), and one Mn(1) atom to form distorted OSc3Mn tetrahedra that share corners with four equivalent O(4)Sc3Mn tetrahedra, corners with six equivalent O(3)Sc3Mn tetrahedra, corners with four equivalent O(1)ScMn3 trigonal pyramids, edges with three equivalent O(4)Sc3Mn tetrahedra, and  an edgeedge with one O(2)ScMn3 trigonal pyramid. In the fourth O site, O(4) is bonded to one Sc(1), two equivalent Sc(2), and one Mn(1) atom to form OSc3Mn tetrahedra that share corners with four equivalent O(3)Sc3Mn tetrahedra, corners with six equivalent O(4)Sc3Mn tetrahedra, corners with two equivalent O(2)ScMn3 trigonal pyramids, edges with three equivalent O(3)Sc3Mn tetrahedra, and edges with two equivalent O(1)ScMn3 trigonal pyramids. is represented by the Crystallographic Information File (CIF) [CIF]
data_ScMnO3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.857
_cell_length_b   5.857
_cell_length_c   11.182
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   120.000
_symmetry_Int_Tables_number   1
_cell_volume   332.262
_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
  Sc  Sc0  1  0.000  0.000  0.275  1.0
  Sc  Sc1  1  1.000  1.000  0.775  1.0
  Sc  Sc2  1  0.333  0.667  0.230  1.0
  Sc  Sc3  1  0.667  0.333  0.730  1.0
  Sc  Sc4  1  0.333  0.667  0.730  1.0
  Sc  Sc5  1  0.667  0.333  0.230  1.0
  Mn  Mn6  1  0.333  1.000  0.000  1.0
  Mn  Mn7  1  0.333  0.333  0.500  1.0
  Mn  Mn8  1  0.000  0.667  0.500  1.0
  Mn  Mn9  1  1.000  0.333  0.000  1.0
  Mn  Mn10  1  0.667  0.667  0.000  1.0
  Mn  Mn11  1  0.667  0.000  0.500  1.0
  O  O12  1  0.667  0.333  0.026  1.0
  O  O13  1  0.333  0.667  0.526  1.0
  O  O14  1  0.667  0.333  0.526  1.0
  O  O15  1  0.333  0.667  0.026  1.0
  O  O16  1  0.000  0.000  0.969  1.0
  O  O17  1  1.000  1.000  0.469  1.0
  O  O18  1  0.365  1.000  0.833  1.0
  O  O19  1  0.365  0.365  0.333  1.0
  O  O20  1  0.000  0.635  0.333  1.0
  O  O21  1  1.000  0.365  0.833  1.0
  O  O22  1  0.635  0.635  0.833  1.0
  O  O23  1  0.635  0.000  0.333  1.0
  O  O24  1  0.302  1.000  0.168  1.0
  O  O25  1  0.303  0.303  0.668  1.0
  O  O26  1  0.000  0.697  0.668  1.0
  O  O27  1  1.000  0.302  0.168  1.0
  O  O28  1  0.698  0.698  0.168  1.0
  O  O29  1  0.697  0.000  0.668  1.0
[/CIF]
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The material structure described by ScMnO3 crystallizes in the hexagonal P6_3cm space group. There are two inequivalent Sc sites. In the first Sc site, Sc(1) is bonded to one O(2), three equivalent O(3), and three equivalent O(4) atoms to form distorted ScO7 pentagonal bipyramids that share corners with three equivalent Mn(1)O5 trigonal bipyramids, edges with six equivalent Sc(2)O7 pentagonal bipyramids, and edges with three equivalent Mn(1)O5 trigonal bipyramids. In the second Sc site, Sc(2) is bonded to one O(1), three equivalent O(3), and three equivalent O(4) atoms to form distorted ScO7 pentagonal bipyramids that share corners with three equivalent Mn(1)O5 trigonal bipyramids, edges with three equivalent Sc(1)O7 pentagonal bipyramids, edges with three equivalent Sc(2)O7 pentagonal 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 Sc(1)O7 pentagonal bipyramid, corners with two equivalent Sc(2)O7 pentagonal bipyramids, corners with six equivalent Mn(1)O5 trigonal bipyramids,  an edgeedge with one Sc(1)O7 pentagonal bipyramid, and edges with two equivalent Sc(2)O7 pentagonal bipyramids. There are four inequivalent O sites. In the first O site, O(1) is bonded to one Sc(2) and three equivalent Mn(1) atoms to form OScMn3 trigonal pyramids that share corners with six equivalent O(3)Sc3Mn tetrahedra, corners with three equivalent O(1)ScMn3 trigonal pyramids, corners with three equivalent O(2)ScMn3 trigonal pyramids, and edges with three equivalent O(4)Sc3Mn tetrahedra. In the second O site, O(2) is bonded to one Sc(1) and three equivalent Mn(1) atoms to form OScMn3 trigonal pyramids that share corners with six equivalent O(4)Sc3Mn tetrahedra, corners with six equivalent O(1)ScMn3 trigonal pyramids, and edges with three equivalent O(3)Sc3Mn tetrahedra. In the third O site, O(3) is bonded to one Sc(1), two equivalent Sc(2), and one Mn(1) atom to form distorted OSc3Mn tetrahedra that share corners with four equivalent O(4)Sc3Mn tetrahedra, corners with six equivalent O(3)Sc3Mn tetrahedra, corners with four equivalent O(1)ScMn3 trigonal pyramids, edges with three equivalent O(4)Sc3Mn tetrahedra, and  an edgeedge with one O(2)ScMn3 trigonal pyramid. In the fourth O site, O(4) is bonded to one Sc(1), two equivalent Sc(2), and one Mn(1) atom to form OSc3Mn tetrahedra that share corners with four equivalent O(3)Sc3Mn tetrahedra, corners with six equivalent O(4)Sc3Mn tetrahedra, corners with two equivalent O(2)ScMn3 trigonal pyramids, edges with three equivalent O(3)Sc3Mn tetrahedra, and edges with two equivalent O(1)ScMn3 trigonal pyramids. is represented by the Crystallographic Information File (CIF) [CIF]
data_ScMnO3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.857
_cell_length_b   5.857
_cell_length_c   11.182
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   120.000
_symmetry_Int_Tables_number   1
_cell_volume   332.262
_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
  Sc  Sc0  1  0.000  0.000  0.275  1.0
  Sc  Sc1  1  1.000  1.000  0.775  1.0
  Sc  Sc2  1  0.333  0.667  0.230  1.0
  Sc  Sc3  1  0.667  0.333  0.730  1.0
  Sc  Sc4  1  0.333  0.667  0.730  1.0
  Sc  Sc5  1  0.667  0.333  0.230  1.0
  Mn  Mn6  1  0.333  1.000  0.000  1.0
  Mn  Mn7  1  0.333  0.333  0.500  1.0
  Mn  Mn8  1  0.000  0.667  0.500  1.0
  Mn  Mn9  1  1.000  0.333  0.000  1.0
  Mn  Mn10  1  0.667  0.667  0.000  1.0
  Mn  Mn11  1  0.667  0.000  0.500  1.0
  O  O12  1  0.667  0.333  0.026  1.0
  O  O13  1  0.333  0.667  0.526  1.0
  O  O14  1  0.667  0.333  0.526  1.0
  O  O15  1  0.333  0.667  0.026  1.0
  O  O16  1  0.000  0.000  0.969  1.0
  O  O17  1  1.000  1.000  0.469  1.0
  O  O18  1  0.365  1.000  0.833  1.0
  O  O19  1  0.365  0.365  0.333  1.0
  O  O20  1  0.000  0.635  0.333  1.0
  O  O21  1  1.000  0.365  0.833  1.0
  O  O22  1  0.635  0.635  0.833  1.0
  O  O23  1  0.635  0.000  0.333  1.0
  O  O24  1  0.302  1.000  0.168  1.0
  O  O25  1  0.303  0.303  0.668  1.0
  O  O26  1  0.000  0.697  0.668  1.0
  O  O27  1  1.000  0.302  0.168  1.0
  O  O28  1  0.698  0.698  0.168  1.0
  O  O29  1  0.697  0.000  0.668  1.0
[/CIF]
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