The crystal structure described by CaMn7O12 crystallizes in the monoclinic C2/m space group. There are two inequivalent Ca sites. In the first Ca site, Ca(1) is bonded to two equivalent O(6), two equivalent O(8), four equivalent O(2), and four equivalent O(3) atoms to form CaO12 cuboctahedra that share faces with four equivalent Mn(1)O6 octahedra and faces with four equivalent Mn(2)O6 octahedra. In the second Ca site, Ca(2) is bonded to two equivalent O(5), two equivalent O(7), four equivalent O(1), and four equivalent O(4) atoms to form CaO12 cuboctahedra that share faces with four equivalent Mn(1)O6 octahedra and faces with four equivalent Mn(3)O6 octahedra. There are seven 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(7), and one O(8) atom to form MnO6 octahedra that share corners with two equivalent Mn(1)O6 octahedra, corners with two equivalent Mn(2)O6 octahedra, corners with two equivalent Mn(3)O6 octahedra,  a faceface with one Ca(1)O12 cuboctahedra, and  a faceface with one Ca(2)O12 cuboctahedra. The corner-sharing octahedral tilt angles range from 41-42°. In the second Mn site, Mn(2) is bonded to two equivalent O(2), two equivalent O(3), and two equivalent O(6) atoms to form MnO6 octahedra that share corners with two equivalent Mn(2)O6 octahedra, corners with four equivalent Mn(1)O6 octahedra, and faces with two equivalent Ca(1)O12 cuboctahedra. The corner-sharing octahedral tilt angles are 41°. In the third Mn site, Mn(3) is bonded to two equivalent O(1), two equivalent O(4), and two equivalent O(5) atoms to form MnO6 octahedra that share corners with two equivalent Mn(3)O6 octahedra, corners with four equivalent Mn(1)O6 octahedra, and faces with two equivalent Ca(2)O12 cuboctahedra. The corner-sharing octahedral tilt angles range from 41-42°. In the fourth Mn site, Mn(4) is bonded in a square co-planar geometry to two equivalent O(1) and two equivalent O(2) atoms. In the fifth Mn site, Mn(5) is bonded in a square co-planar geometry to four equivalent O(4) atoms. In the sixth Mn site, Mn(6) is bonded in a square co-planar geometry to one O(5), one O(6), one O(7), and one O(8) atom. In the seventh Mn site, Mn(7) is bonded in a square co-planar geometry to four equivalent O(3) atoms. There are eight inequivalent O sites. In the first O site, O(1) is bonded in a 3-coordinate geometry to one Ca(2), one Mn(1), one Mn(3), and one Mn(4) atom. In the second O site, O(2) is bonded in a 3-coordinate geometry to one Ca(1), one Mn(1), one Mn(2), and one Mn(4) atom. In the third O site, O(3) is bonded in a 3-coordinate geometry to one Ca(1), one Mn(1), one Mn(2), and one Mn(7) atom. In the fourth O site, O(4) is bonded in a 3-coordinate geometry to one Ca(2), one Mn(1), one Mn(3), and one Mn(5) atom. In the fifth O site, O(5) is bonded in a 3-coordinate geometry to one Ca(2), one Mn(6), and two equivalent Mn(3) atoms. In the sixth O site, O(6) is bonded in a 3-coordinate geometry to one Ca(1), one Mn(6), and two equivalent Mn(2) atoms. In the seventh O site, O(7) is bonded in a 3-coordinate geometry to one Ca(2), one Mn(6), and two equivalent Mn(1) atoms. In the eighth O site, O(8) is bonded in a 3-coordinate geometry to one Ca(1), one Mn(6), and two equivalent Mn(1) atoms. is represented by the Crystallographic Information File (CIF) [CIF]
data_CaMn7O12
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.478
_cell_length_b   6.478
_cell_length_c   6.516
_cell_angle_alpha   109.857
_cell_angle_beta   108.757
_cell_angle_gamma   109.568
_symmetry_Int_Tables_number   1
_cell_volume   211.078
_cell_formula_units_Z   1
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
  Ca  Ca0  1  0.000  0.000  0.000  1.0
  Mn  Mn1  1  1.000  0.500  1.000  1.0
  Mn  Mn2  1  0.500  0.500  0.500  1.0
  Mn  Mn3  1  1.000  0.000  0.500  1.0
  Mn  Mn4  1  0.500  1.000  1.000  1.0
  Mn  Mn5  1  0.000  0.500  0.500  1.0
  Mn  Mn6  1  0.500  0.500  1.000  1.0
  Mn  Mn7  1  0.500  1.000  0.500  1.0
  O  O8  1  0.815  0.512  0.683  1.0
  O  O9  1  0.186  0.489  0.318  1.0
  O  O10  1  0.171  0.868  0.683  1.0
  O  O11  1  0.829  0.132  0.317  1.0
  O  O12  1  0.131  0.310  0.825  1.0
  O  O13  1  0.869  0.690  0.175  1.0
  O  O14  1  0.484  0.306  0.175  1.0
  O  O15  1  0.516  0.694  0.825  1.0
  O  O16  1  0.311  0.179  0.491  1.0
  O  O17  1  0.689  0.821  0.509  1.0
  O  O18  1  0.310  0.822  0.131  1.0
  O  O19  1  0.690  0.178  0.869  1.0
[/CIF]
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The crystal structure described by CaMn7O12 crystallizes in the monoclinic C2/m space group. There are two inequivalent Ca sites. In the first Ca site, Ca(1) is bonded to two equivalent O(6), two equivalent O(8), four equivalent O(2), and four equivalent O(3) atoms to form CaO12 cuboctahedra that share faces with four equivalent Mn(1)O6 octahedra and faces with four equivalent Mn(2)O6 octahedra. In the second Ca site, Ca(2) is bonded to two equivalent O(5), two equivalent O(7), four equivalent O(1), and four equivalent O(4) atoms to form CaO12 cuboctahedra that share faces with four equivalent Mn(1)O6 octahedra and faces with four equivalent Mn(3)O6 octahedra. There are seven 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(7), and one O(8) atom to form MnO6 octahedra that share corners with two equivalent Mn(1)O6 octahedra, corners with two equivalent Mn(2)O6 octahedra, corners with two equivalent Mn(3)O6 octahedra,  a faceface with one Ca(1)O12 cuboctahedra, and  a faceface with one Ca(2)O12 cuboctahedra. The corner-sharing octahedral tilt angles range from 41-42°. In the second Mn site, Mn(2) is bonded to two equivalent O(2), two equivalent O(3), and two equivalent O(6) atoms to form MnO6 octahedra that share corners with two equivalent Mn(2)O6 octahedra, corners with four equivalent Mn(1)O6 octahedra, and faces with two equivalent Ca(1)O12 cuboctahedra. The corner-sharing octahedral tilt angles are 41°. In the third Mn site, Mn(3) is bonded to two equivalent O(1), two equivalent O(4), and two equivalent O(5) atoms to form MnO6 octahedra that share corners with two equivalent Mn(3)O6 octahedra, corners with four equivalent Mn(1)O6 octahedra, and faces with two equivalent Ca(2)O12 cuboctahedra. The corner-sharing octahedral tilt angles range from 41-42°. In the fourth Mn site, Mn(4) is bonded in a square co-planar geometry to two equivalent O(1) and two equivalent O(2) atoms. In the fifth Mn site, Mn(5) is bonded in a square co-planar geometry to four equivalent O(4) atoms. In the sixth Mn site, Mn(6) is bonded in a square co-planar geometry to one O(5), one O(6), one O(7), and one O(8) atom. In the seventh Mn site, Mn(7) is bonded in a square co-planar geometry to four equivalent O(3) atoms. There are eight inequivalent O sites. In the first O site, O(1) is bonded in a 3-coordinate geometry to one Ca(2), one Mn(1), one Mn(3), and one Mn(4) atom. In the second O site, O(2) is bonded in a 3-coordinate geometry to one Ca(1), one Mn(1), one Mn(2), and one Mn(4) atom. In the third O site, O(3) is bonded in a 3-coordinate geometry to one Ca(1), one Mn(1), one Mn(2), and one Mn(7) atom. In the fourth O site, O(4) is bonded in a 3-coordinate geometry to one Ca(2), one Mn(1), one Mn(3), and one Mn(5) atom. In the fifth O site, O(5) is bonded in a 3-coordinate geometry to one Ca(2), one Mn(6), and two equivalent Mn(3) atoms. In the sixth O site, O(6) is bonded in a 3-coordinate geometry to one Ca(1), one Mn(6), and two equivalent Mn(2) atoms. In the seventh O site, O(7) is bonded in a 3-coordinate geometry to one Ca(2), one Mn(6), and two equivalent Mn(1) atoms. In the eighth O site, O(8) is bonded in a 3-coordinate geometry to one Ca(1), one Mn(6), and two equivalent Mn(1) atoms. is represented by the Crystallographic Information File (CIF) [CIF]
data_CaMn7O12
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.478
_cell_length_b   6.478
_cell_length_c   6.516
_cell_angle_alpha   109.857
_cell_angle_beta   108.757
_cell_angle_gamma   109.568
_symmetry_Int_Tables_number   1
_cell_volume   211.078
_cell_formula_units_Z   1
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
  Ca  Ca0  1  0.000  0.000  0.000  1.0
  Mn  Mn1  1  1.000  0.500  1.000  1.0
  Mn  Mn2  1  0.500  0.500  0.500  1.0
  Mn  Mn3  1  1.000  0.000  0.500  1.0
  Mn  Mn4  1  0.500  1.000  1.000  1.0
  Mn  Mn5  1  0.000  0.500  0.500  1.0
  Mn  Mn6  1  0.500  0.500  1.000  1.0
  Mn  Mn7  1  0.500  1.000  0.500  1.0
  O  O8  1  0.815  0.512  0.683  1.0
  O  O9  1  0.186  0.489  0.318  1.0
  O  O10  1  0.171  0.868  0.683  1.0
  O  O11  1  0.829  0.132  0.317  1.0
  O  O12  1  0.131  0.310  0.825  1.0
  O  O13  1  0.869  0.690  0.175  1.0
  O  O14  1  0.484  0.306  0.175  1.0
  O  O15  1  0.516  0.694  0.825  1.0
  O  O16  1  0.311  0.179  0.491  1.0
  O  O17  1  0.689  0.821  0.509  1.0
  O  O18  1  0.310  0.822  0.131  1.0
  O  O19  1  0.690  0.178  0.869  1.0
[/CIF]
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