The material described by Ca3La5Mn6(CuO12)2 is Orthorhombic Perovskite-derived structured and crystallizes in the triclinic P1 space group. There are three inequivalent Ca sites. In the first Ca site, Ca(1) is bonded in a 8-coordinate geometry to one O(14), one O(16), one O(18), one O(2), one O(5), one O(6), one O(8), and one O(9) atom. In the second Ca site, Ca(2) is bonded in a 9-coordinate geometry to one O(11), one O(16), one O(17), one O(19), one O(20), one O(7), one O(9), and two equivalent O(24) atoms. In the third Ca site, Ca(3) is bonded in a 8-coordinate geometry to one O(14), one O(16), one O(18), one O(19), one O(2), one O(22), one O(5), and one O(6) atom. There are five inequivalent La sites. In the first La site, La(1) is bonded in a 12-coordinate geometry to one O(16), one O(17), one O(19), one O(20), one O(4), one O(6), one O(7), one O(9), two equivalent O(11), and two equivalent O(24) atoms. In the second La site, La(2) is bonded in a 9-coordinate geometry to one O(10), one O(21), one O(22), one O(23), one O(3), one O(5), one O(8), and two equivalent O(12) atoms. In the third La site, La(3) is bonded in a 9-coordinate geometry to one O(10), one O(13), one O(15), one O(17), one O(3), one O(4), one O(7), and two equivalent O(1) atoms. In the fourth La site, La(4) is bonded in a 9-coordinate geometry to one O(10), one O(12), one O(15), one O(18), one O(21), one O(22), one O(8), and two equivalent O(23) atoms. In the fifth La site, La(5) is bonded in a 9-coordinate geometry to one O(1), one O(15), one O(17), one O(20), one O(21), one O(3), one O(4), and two equivalent O(13) atoms. There are six inequivalent Mn sites. In the first Mn site, Mn(1) is bonded to one O(11), one O(13), one O(17), one O(20), one O(4), and one O(7) atom to form MnO6 octahedra that share  a cornercorner with one Mn(3)O6 octahedra,  a cornercorner with one Cu(1)O6 octahedra, and corners with four equivalent Mn(4)O6 octahedra. The corner-sharing octahedral tilt angles range from 20-26°. In the second Mn site, Mn(2) is bonded to one O(12), one O(14), one O(18), one O(22), one O(5), and one O(8) atom to form MnO6 octahedra that share  a cornercorner with one Mn(3)O6 octahedra,  a cornercorner with one Cu(1)O6 octahedra, and corners with four equivalent Mn(6)O6 octahedra. The corner-sharing octahedral tilt angles range from 21-29°. In the third Mn site, Mn(3) is bonded to one O(11), one O(14), one O(16), one O(19), one O(6), and one O(9) atom to form corner-sharing MnO6 octahedra. The corner-sharing octahedral tilt angles range from 21-29°. In the fourth Mn site, Mn(4) is bonded to one O(1), one O(17), one O(20), one O(24), one O(4), and one O(7) atom to form MnO6 octahedra that share  a cornercorner with one Mn(5)O6 octahedra,  a cornercorner with one Cu(2)O6 octahedra, and corners with four equivalent Mn(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 20-24°. In the fifth Mn site, Mn(5) is bonded to one O(16), one O(19), one O(2), one O(24), one O(6), and one O(9) atom to form corner-sharing MnO6 octahedra. The corner-sharing octahedral tilt angles range from 21-29°. In the sixth Mn site, Mn(6) is bonded to one O(18), one O(2), one O(22), one O(23), one O(5), and one O(8) atom to form MnO6 octahedra that share  a cornercorner with one Mn(5)O6 octahedra,  a cornercorner with one Cu(2)O6 octahedra, and corners with four equivalent Mn(2)O6 octahedra. The corner-sharing octahedral tilt angles range from 21-29°. There are two inequivalent Cu sites. In the first Cu site, Cu(1) is bonded to one O(10), one O(12), one O(13), one O(15), one O(21), and one O(3) atom to form CuO6 octahedra that share  a cornercorner with one Mn(1)O6 octahedra,  a cornercorner with one Mn(2)O6 octahedra, and corners with four equivalent Cu(2)O6 octahedra. The corner-sharing octahedral tilt angles range from 18-21°. In the second Cu site, Cu(2) is bonded to one O(1), one O(10), one O(15), one O(21), one O(23), and one O(3) atom to form CuO6 octahedra that share  a cornercorner with one Mn(4)O6 octahedra,  a cornercorner with one Mn(6)O6 octahedra, and corners with four equivalent Cu(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 18-21°. There are twenty-four inequivalent O sites. In the first O site, O(1) is bonded in a 4-coordinate geometry to one La(5), two equivalent La(3), one Mn(4), and one Cu(2) atom. In the second O site, O(2) is bonded in a 4-coordinate geometry to one Ca(1), one Ca(3), one Mn(5), and one Mn(6) atom. In the third O site, O(3) is bonded in a 5-coordinate geometry to one La(2), one La(3), one La(5), one Cu(1), and one Cu(2) atom. In the fourth O site, O(4) is bonded in a 5-coordinate geometry to one La(1), one La(3), one La(5), one Mn(1), and one Mn(4) atom. In the fifth O site, O(5) is bonded in a 5-coordinate geometry to one Ca(1), one Ca(3), one La(2), one Mn(2), and one Mn(6) atom. In the sixth O site, O(6) is bonded in a 5-coordinate geometry to one Ca(1), one Ca(3), one La(1), one Mn(3), and one Mn(5) atom. In the seventh O site, O(7) is bonded in a 5-coordinate geometry to one Ca(2), one La(1), one La(3), one Mn(1), and one Mn(4) atom. In the eighth O site, O(8) is bonded in a 5-coordinate geometry to one Ca(1), one La(2), one La(4), one Mn(2), and one Mn(6) atom. In the ninth O site, O(9) is bonded in a 5-coordinate geometry to one Ca(1), one Ca(2), one La(1), one Mn(3), and one Mn(5) atom. In the tenth O site, O(10) is bonded in a 2-coordinate geometry to one La(2), one La(3), one La(4), one Cu(1), and one Cu(2) atom. In the eleventh O site, O(11) is bonded in a 4-coordinate geometry to one Ca(2), two equivalent La(1), one Mn(1), and one Mn(3) atom. In the twelfth O site, O(12) is bonded in a 4-coordinate geometry to one La(4), two equivalent La(2), one Mn(2), and one Cu(1) atom. In the thirteenth O site, O(13) is bonded in a 4-coordinate geometry to one La(3), two equivalent La(5), one Mn(1), and one Cu(1) atom. In the fourteenth O site, O(14) is bonded in a 4-coordinate geometry to one Ca(1), one Ca(3), one Mn(2), and one Mn(3) atom. In the fifteenth O site, O(15) is bonded in a 5-coordinate geometry to one La(3), one La(4), one La(5), one Cu(1), and one Cu(2) atom. In the sixteenth O site, O(16) is bonded in a 5-coordinate geometry to one Ca(1), one Ca(2), one Ca(3), one La(1), one Mn(3), and one Mn(5) atom. In the seventeenth O site, O(17) is bonded in a 2-coordinate geometry to one Ca(2), one La(1), one La(3), one La(5), one Mn(1), and one Mn(4) atom. In the eighteenth O site, O(18) is bonded in a 5-coordinate geometry to one Ca(1), one Ca(3), one La(4), one Mn(2), and one Mn(6) atom. In the nineteenth O site, O(19) is bonded in a 5-coordinate geometry to one Ca(2), one Ca(3), one La(1), one Mn(3), and one Mn(5) atom. In the twentieth O site, O(20) is bonded in a 2-coordinate geometry to one Ca(2), one La(1), one La(5), one Mn(1), and one Mn(4) atom. In the twenty-first O site, O(21) is bonded in a 5-coordinate geometry to one La(2), one La(4), one La(5), one Cu(1), and one Cu(2) atom. In the twenty-second O site, O(22) is bonded in a 5-coordinate geometry to one Ca(3), one La(2), one La(4), one Mn(2), and one Mn(6) atom. In the twenty-third O site, O(23) is bonded in a 4-coordinate geometry to one La(2), two equivalent La(4), one Mn(6), and one Cu(2) atom. In the twenty-fourth O site, O(24) is bonded in a 4-coordinate geometry to two equivalent Ca(2), two equivalent La(1), one Mn(4), and one Mn(5) atom. is represented by the CIF file [CIF]
data_Ca3La5Mn6(CuO12)2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.469
_cell_length_b   5.476
_cell_length_c   15.678
_cell_angle_alpha   89.983
_cell_angle_beta   89.974
_cell_angle_gamma   89.982
_symmetry_Int_Tables_number   1
_cell_volume   469.519
_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  0.533  0.510  0.879  1.0
  Ca  Ca1  1  0.467  0.491  0.119  1.0
  Ca  Ca2  1  0.036  0.990  0.876  1.0
  La  La3  1  0.975  0.005  0.119  1.0
  La  La4  1  0.976  0.007  0.626  1.0
  La  La5  1  0.522  0.508  0.377  1.0
  La  La6  1  0.476  0.492  0.625  1.0
  La  La7  1  0.023  0.993  0.379  1.0
  Mn  Mn8  1  0.499  0.003  0.244  1.0
  Mn  Mn9  1  0.502  0.997  0.757  1.0
  Mn  Mn10  1  0.500  0.001  0.997  1.0
  Mn  Mn11  1  0.998  0.498  0.245  1.0
  Mn  Mn12  1  1.000  0.500  0.997  1.0
  Mn  Mn13  1  0.001  0.502  0.757  1.0
  Cu  Cu14  1  0.500  0.999  0.501  1.0
  Cu  Cu15  1  1.000  0.499  0.501  1.0
  O  O16  1  0.990  0.432  0.366  1.0
  O  O17  1  0.978  0.417  0.878  1.0
  O  O18  1  0.771  0.770  0.483  1.0
  O  O19  1  0.775  0.777  0.268  1.0
  O  O20  1  0.782  0.781  0.775  1.0
  O  O21  1  0.785  0.786  0.980  1.0
  O  O22  1  0.722  0.277  0.224  1.0
  O  O23  1  0.725  0.275  0.732  1.0
  O  O24  1  0.721  0.279  0.021  1.0
  O  O25  1  0.728  0.271  0.517  1.0
  O  O26  1  0.509  0.921  0.121  1.0
  O  O27  1  0.508  0.930  0.636  1.0
  O  O28  1  0.493  0.070  0.366  1.0
  O  O29  1  0.480  0.084  0.877  1.0
  O  O30  1  0.272  0.728  0.483  1.0
  O  O31  1  0.279  0.722  0.979  1.0
  O  O32  1  0.270  0.730  0.268  1.0
  O  O33  1  0.282  0.718  0.776  1.0
  O  O34  1  0.223  0.224  0.019  1.0
  O  O35  1  0.224  0.225  0.226  1.0
  O  O36  1  0.227  0.227  0.518  1.0
  O  O37  1  0.225  0.224  0.732  1.0
  O  O38  1  0.008  0.569  0.636  1.0
  O  O39  1  0.016  0.569  0.121  1.0
[/CIF]
.
The material described by Ca3La5Mn6(CuO12)2 is Orthorhombic Perovskite-derived structured and crystallizes in the triclinic P1 space group. There are three inequivalent Ca sites. In the first Ca site, Ca(1) is bonded in a 8-coordinate geometry to one O(14), one O(16), one O(18), one O(2), one O(5), one O(6), one O(8), and one O(9) atom. In the second Ca site, Ca(2) is bonded in a 9-coordinate geometry to one O(11), one O(16), one O(17), one O(19), one O(20), one O(7), one O(9), and two equivalent O(24) atoms. In the third Ca site, Ca(3) is bonded in a 8-coordinate geometry to one O(14), one O(16), one O(18), one O(19), one O(2), one O(22), one O(5), and one O(6) atom. There are five inequivalent La sites. In the first La site, La(1) is bonded in a 12-coordinate geometry to one O(16), one O(17), one O(19), one O(20), one O(4), one O(6), one O(7), one O(9), two equivalent O(11), and two equivalent O(24) atoms. In the second La site, La(2) is bonded in a 9-coordinate geometry to one O(10), one O(21), one O(22), one O(23), one O(3), one O(5), one O(8), and two equivalent O(12) atoms. In the third La site, La(3) is bonded in a 9-coordinate geometry to one O(10), one O(13), one O(15), one O(17), one O(3), one O(4), one O(7), and two equivalent O(1) atoms. In the fourth La site, La(4) is bonded in a 9-coordinate geometry to one O(10), one O(12), one O(15), one O(18), one O(21), one O(22), one O(8), and two equivalent O(23) atoms. In the fifth La site, La(5) is bonded in a 9-coordinate geometry to one O(1), one O(15), one O(17), one O(20), one O(21), one O(3), one O(4), and two equivalent O(13) atoms. There are six inequivalent Mn sites. In the first Mn site, Mn(1) is bonded to one O(11), one O(13), one O(17), one O(20), one O(4), and one O(7) atom to form MnO6 octahedra that share  a cornercorner with one Mn(3)O6 octahedra,  a cornercorner with one Cu(1)O6 octahedra, and corners with four equivalent Mn(4)O6 octahedra. The corner-sharing octahedral tilt angles range from 20-26°. In the second Mn site, Mn(2) is bonded to one O(12), one O(14), one O(18), one O(22), one O(5), and one O(8) atom to form MnO6 octahedra that share  a cornercorner with one Mn(3)O6 octahedra,  a cornercorner with one Cu(1)O6 octahedra, and corners with four equivalent Mn(6)O6 octahedra. The corner-sharing octahedral tilt angles range from 21-29°. In the third Mn site, Mn(3) is bonded to one O(11), one O(14), one O(16), one O(19), one O(6), and one O(9) atom to form corner-sharing MnO6 octahedra. The corner-sharing octahedral tilt angles range from 21-29°. In the fourth Mn site, Mn(4) is bonded to one O(1), one O(17), one O(20), one O(24), one O(4), and one O(7) atom to form MnO6 octahedra that share  a cornercorner with one Mn(5)O6 octahedra,  a cornercorner with one Cu(2)O6 octahedra, and corners with four equivalent Mn(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 20-24°. In the fifth Mn site, Mn(5) is bonded to one O(16), one O(19), one O(2), one O(24), one O(6), and one O(9) atom to form corner-sharing MnO6 octahedra. The corner-sharing octahedral tilt angles range from 21-29°. In the sixth Mn site, Mn(6) is bonded to one O(18), one O(2), one O(22), one O(23), one O(5), and one O(8) atom to form MnO6 octahedra that share  a cornercorner with one Mn(5)O6 octahedra,  a cornercorner with one Cu(2)O6 octahedra, and corners with four equivalent Mn(2)O6 octahedra. The corner-sharing octahedral tilt angles range from 21-29°. There are two inequivalent Cu sites. In the first Cu site, Cu(1) is bonded to one O(10), one O(12), one O(13), one O(15), one O(21), and one O(3) atom to form CuO6 octahedra that share  a cornercorner with one Mn(1)O6 octahedra,  a cornercorner with one Mn(2)O6 octahedra, and corners with four equivalent Cu(2)O6 octahedra. The corner-sharing octahedral tilt angles range from 18-21°. In the second Cu site, Cu(2) is bonded to one O(1), one O(10), one O(15), one O(21), one O(23), and one O(3) atom to form CuO6 octahedra that share  a cornercorner with one Mn(4)O6 octahedra,  a cornercorner with one Mn(6)O6 octahedra, and corners with four equivalent Cu(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 18-21°. There are twenty-four inequivalent O sites. In the first O site, O(1) is bonded in a 4-coordinate geometry to one La(5), two equivalent La(3), one Mn(4), and one Cu(2) atom. In the second O site, O(2) is bonded in a 4-coordinate geometry to one Ca(1), one Ca(3), one Mn(5), and one Mn(6) atom. In the third O site, O(3) is bonded in a 5-coordinate geometry to one La(2), one La(3), one La(5), one Cu(1), and one Cu(2) atom. In the fourth O site, O(4) is bonded in a 5-coordinate geometry to one La(1), one La(3), one La(5), one Mn(1), and one Mn(4) atom. In the fifth O site, O(5) is bonded in a 5-coordinate geometry to one Ca(1), one Ca(3), one La(2), one Mn(2), and one Mn(6) atom. In the sixth O site, O(6) is bonded in a 5-coordinate geometry to one Ca(1), one Ca(3), one La(1), one Mn(3), and one Mn(5) atom. In the seventh O site, O(7) is bonded in a 5-coordinate geometry to one Ca(2), one La(1), one La(3), one Mn(1), and one Mn(4) atom. In the eighth O site, O(8) is bonded in a 5-coordinate geometry to one Ca(1), one La(2), one La(4), one Mn(2), and one Mn(6) atom. In the ninth O site, O(9) is bonded in a 5-coordinate geometry to one Ca(1), one Ca(2), one La(1), one Mn(3), and one Mn(5) atom. In the tenth O site, O(10) is bonded in a 2-coordinate geometry to one La(2), one La(3), one La(4), one Cu(1), and one Cu(2) atom. In the eleventh O site, O(11) is bonded in a 4-coordinate geometry to one Ca(2), two equivalent La(1), one Mn(1), and one Mn(3) atom. In the twelfth O site, O(12) is bonded in a 4-coordinate geometry to one La(4), two equivalent La(2), one Mn(2), and one Cu(1) atom. In the thirteenth O site, O(13) is bonded in a 4-coordinate geometry to one La(3), two equivalent La(5), one Mn(1), and one Cu(1) atom. In the fourteenth O site, O(14) is bonded in a 4-coordinate geometry to one Ca(1), one Ca(3), one Mn(2), and one Mn(3) atom. In the fifteenth O site, O(15) is bonded in a 5-coordinate geometry to one La(3), one La(4), one La(5), one Cu(1), and one Cu(2) atom. In the sixteenth O site, O(16) is bonded in a 5-coordinate geometry to one Ca(1), one Ca(2), one Ca(3), one La(1), one Mn(3), and one Mn(5) atom. In the seventeenth O site, O(17) is bonded in a 2-coordinate geometry to one Ca(2), one La(1), one La(3), one La(5), one Mn(1), and one Mn(4) atom. In the eighteenth O site, O(18) is bonded in a 5-coordinate geometry to one Ca(1), one Ca(3), one La(4), one Mn(2), and one Mn(6) atom. In the nineteenth O site, O(19) is bonded in a 5-coordinate geometry to one Ca(2), one Ca(3), one La(1), one Mn(3), and one Mn(5) atom. In the twentieth O site, O(20) is bonded in a 2-coordinate geometry to one Ca(2), one La(1), one La(5), one Mn(1), and one Mn(4) atom. In the twenty-first O site, O(21) is bonded in a 5-coordinate geometry to one La(2), one La(4), one La(5), one Cu(1), and one Cu(2) atom. In the twenty-second O site, O(22) is bonded in a 5-coordinate geometry to one Ca(3), one La(2), one La(4), one Mn(2), and one Mn(6) atom. In the twenty-third O site, O(23) is bonded in a 4-coordinate geometry to one La(2), two equivalent La(4), one Mn(6), and one Cu(2) atom. In the twenty-fourth O site, O(24) is bonded in a 4-coordinate geometry to two equivalent Ca(2), two equivalent La(1), one Mn(4), and one Mn(5) atom. is represented by the CIF file [CIF]
data_Ca3La5Mn6(CuO12)2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.469
_cell_length_b   5.476
_cell_length_c   15.678
_cell_angle_alpha   89.983
_cell_angle_beta   89.974
_cell_angle_gamma   89.982
_symmetry_Int_Tables_number   1
_cell_volume   469.519
_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  0.533  0.510  0.879  1.0
  Ca  Ca1  1  0.467  0.491  0.119  1.0
  Ca  Ca2  1  0.036  0.990  0.876  1.0
  La  La3  1  0.975  0.005  0.119  1.0
  La  La4  1  0.976  0.007  0.626  1.0
  La  La5  1  0.522  0.508  0.377  1.0
  La  La6  1  0.476  0.492  0.625  1.0
  La  La7  1  0.023  0.993  0.379  1.0
  Mn  Mn8  1  0.499  0.003  0.244  1.0
  Mn  Mn9  1  0.502  0.997  0.757  1.0
  Mn  Mn10  1  0.500  0.001  0.997  1.0
  Mn  Mn11  1  0.998  0.498  0.245  1.0
  Mn  Mn12  1  1.000  0.500  0.997  1.0
  Mn  Mn13  1  0.001  0.502  0.757  1.0
  Cu  Cu14  1  0.500  0.999  0.501  1.0
  Cu  Cu15  1  1.000  0.499  0.501  1.0
  O  O16  1  0.990  0.432  0.366  1.0
  O  O17  1  0.978  0.417  0.878  1.0
  O  O18  1  0.771  0.770  0.483  1.0
  O  O19  1  0.775  0.777  0.268  1.0
  O  O20  1  0.782  0.781  0.775  1.0
  O  O21  1  0.785  0.786  0.980  1.0
  O  O22  1  0.722  0.277  0.224  1.0
  O  O23  1  0.725  0.275  0.732  1.0
  O  O24  1  0.721  0.279  0.021  1.0
  O  O25  1  0.728  0.271  0.517  1.0
  O  O26  1  0.509  0.921  0.121  1.0
  O  O27  1  0.508  0.930  0.636  1.0
  O  O28  1  0.493  0.070  0.366  1.0
  O  O29  1  0.480  0.084  0.877  1.0
  O  O30  1  0.272  0.728  0.483  1.0
  O  O31  1  0.279  0.722  0.979  1.0
  O  O32  1  0.270  0.730  0.268  1.0
  O  O33  1  0.282  0.718  0.776  1.0
  O  O34  1  0.223  0.224  0.019  1.0
  O  O35  1  0.224  0.225  0.226  1.0
  O  O36  1  0.227  0.227  0.518  1.0
  O  O37  1  0.225  0.224  0.732  1.0
  O  O38  1  0.008  0.569  0.636  1.0
  O  O39  1  0.016  0.569  0.121  1.0
[/CIF]
.