data_CaLa2Mn3O9
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   16.63
_cell_length_b   7.74
_cell_length_c   5.56
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   CaLa2Mn3O9
_chemical_formula_sum   'Ca4 La8 Mn12 O36'
_cell_volume   715.18
_cell_formula_units_Z   4
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  0.62  0.81  0.04  1.0
  Ca  Ca1  1  0.93  0.81  0.74  1.0
  Ca  Ca2  1  0.01  0.94  0.52  1.0
  Ca  Ca3  1  0.7  0.94  0.82  1.0
  La  La4  1  0.22  0.81  0.02  1.0
  La  La5  1  0.7  0.81  0.04  1.0
  La  La6  1  0.39  0.81  0.74  1.0
  La  La7  1  0.53  0.81  0.76  1.0
  La  La8  1  0.93  0.94  0.52  1.0
  La  La9  1  0.41  0.94  0.54  1.0
  La  La10  1  0.1  0.94  0.8  1.0
  La  La11  1  0.24  0.94  0.82  1.0
  Mn  Mn12  1  0.78  0.88  0.78  1.0
  Mn  Mn13  1  0.31  0.87  0.78  1.0
  Mn  Mn14  1  0.84  0.86  0.78  1.0
  Mn  Mn15  1  0.53  0.01  0.55  1.0
  Mn  Mn16  1  0.1  0.73  0.0  1.0
  Mn  Mn17  1  0.0  0.0  0.0  1.0
  Mn  Mn18  1  0.78  0.73  0.78  1.0
  Mn  Mn19  1  0.31  0.0  0.78  1.0
  Mn  Mn20  1  0.84  0.01  0.78  1.0
  Mn  Mn21  1  0.0  0.87  0.0  1.0
  Mn  Mn22  1  0.53  0.86  0.55  1.0
  Mn  Mn23  1  0.1  0.88  0.0  1.0
  O  O24  1  0.33  0.56  1.0  1.0
  O  O25  1  0.84  0.57  0.05  1.0
  O  O26  1  0.41  0.61  0.01  1.0
  O  O27  1  0.53  0.3  0.29  1.0
  O  O28  1  0.09  0.26  0.32  1.0
  O  O29  1  0.65  0.31  0.34  1.0
  O  O30  1  0.22  0.48  0.55  1.0
  O  O31  1  0.79  0.44  0.51  1.0
  O  O32  1  0.3  0.43  0.56  1.0
  O  O33  1  0.98  0.18  0.22  1.0
  O  O34  1  0.54  0.13  0.23  1.0
  O  O35  1  0.1  0.17  0.27  1.0
  O  O36  1  0.22  0.13  0.55  1.0
  O  O37  1  0.79  0.17  0.51  1.0
  O  O38  1  0.3  0.18  0.56  1.0
  O  O39  1  0.98  0.43  0.22  1.0
  O  O40  1  0.54  0.48  0.23  1.0
  O  O41  1  0.1  0.44  0.27  1.0
  O  O42  1  0.33  0.31  1.0  1.0
  O  O43  1  0.84  0.3  0.05  1.0
  O  O44  1  0.41  0.26  0.01  1.0
  O  O45  1  0.53  0.57  0.29  1.0
  O  O46  1  0.09  0.61  0.32  1.0
  O  O47  1  0.65  0.56  0.34  1.0
  O  O48  1  0.05  0.81  0.18  1.0
  O  O49  1  0.65  0.81  0.16  1.0
  O  O50  1  0.15  0.81  0.12  1.0
  O  O51  1  0.84  0.81  0.21  1.0
  O  O52  1  0.36  0.81  0.15  1.0
  O  O53  1  0.96  0.81  0.17  1.0
  O  O54  1  0.48  0.94  0.43  1.0
  O  O55  1  0.98  0.94  0.39  1.0
  O  O56  1  0.58  0.94  0.37  1.0
  O  O57  1  0.67  0.94  0.39  1.0
  O  O58  1  0.27  0.94  0.41  1.0
  O  O59  1  0.79  0.94  0.34  1.0

data_CaLa2Mn3O9
_symmetry_space_group_name_H-M   P1
_cell_length_a   5.56
_cell_length_b   7.74
_cell_length_c   16.63
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   CaLa2Mn3O9
_chemical_formula_sum   'Ca4 La8 Mn12 O36'
_cell_volume   715.18
_cell_formula_units_Z   4
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  0.18  0.06  0.3  1.0
  Ca  Ca1  1  0.26  0.19  0.07  1.0
  Ca  Ca2  1  0.48  0.06  0.99  1.0
  Ca  Ca3  1  0.96  0.19  0.38  1.0
  La  La4  1  0.18  0.06  0.76  1.0
  La  La5  1  0.2  0.06  0.9  1.0
  La  La6  1  0.24  0.19  0.47  1.0
  La  La7  1  0.26  0.19  0.61  1.0
  La  La8  1  0.46  0.06  0.59  1.0
  La  La9  1  0.48  0.06  0.07  1.0
  La  La10  1  0.96  0.19  0.3  1.0
  La  La11  1  0.98  0.19  0.78  1.0
  Mn  Mn12  1  0.0  0.0  0.0  1.0
  Mn  Mn13  1  0.0  0.13  0.0  1.0
  Mn  Mn14  1  0.22  0.14  0.16  1.0
  Mn  Mn15  1  0.22  0.99  0.16  1.0
  Mn  Mn16  1  0.22  0.0  0.69  1.0
  Mn  Mn17  1  0.22  0.13  0.69  1.0
  Mn  Mn18  1  0.22  0.12  0.22  1.0
  Mn  Mn19  1  0.22  0.27  0.22  1.0
  Mn  Mn20  1  0.45  0.14  0.47  1.0
  Mn  Mn21  1  0.45  0.99  0.47  1.0
  Mn  Mn22  1  1.0  0.12  0.9  1.0
  Mn  Mn23  1  1.0  0.27  0.9  1.0
  O  O24  1  0.0  0.44  0.67  1.0
  O  O25  1  0.0  0.69  0.67  1.0
  O  O26  1  0.44  0.57  0.7  1.0
  O  O27  1  0.44  0.82  0.7  1.0
  O  O28  1  0.45  0.52  0.78  1.0
  O  O29  1  0.45  0.87  0.78  1.0
  O  O30  1  0.49  0.56  0.21  1.0
  O  O31  1  0.49  0.83  0.21  1.0
  O  O32  1  0.57  0.06  0.52  1.0
  O  O33  1  0.59  0.06  0.73  1.0
  O  O34  1  0.61  0.06  0.02  1.0
  O  O35  1  0.61  0.06  0.33  1.0
  O  O36  1  0.63  0.06  0.42  1.0
  O  O37  1  0.66  0.06  0.21  1.0
  O  O38  1  0.66  0.44  0.35  1.0
  O  O39  1  0.66  0.69  0.35  1.0
  O  O40  1  0.68  0.39  0.91  1.0
  O  O41  1  0.68  0.74  0.91  1.0
  O  O42  1  0.71  0.43  0.47  1.0
  O  O43  1  0.71  0.7  0.47  1.0
  O  O44  1  0.73  0.56  0.9  1.0
  O  O45  1  0.73  0.83  0.9  1.0
  O  O46  1  0.77  0.52  0.46  1.0
  O  O47  1  0.77  0.87  0.46  1.0
  O  O48  1  0.78  0.57  0.02  1.0
  O  O49  1  0.78  0.82  0.02  1.0
  O  O50  1  0.79  0.19  0.16  1.0
  O  O51  1  0.82  0.19  0.95  1.0
  O  O52  1  0.83  0.19  0.04  1.0
  O  O53  1  0.84  0.19  0.35  1.0
  O  O54  1  0.85  0.19  0.64  1.0
  O  O55  1  0.88  0.19  0.85  1.0
  O  O56  1  0.95  0.43  0.16  1.0
  O  O57  1  0.95  0.7  0.16  1.0
  O  O58  1  0.99  0.39  0.59  1.0
  O  O59  1  0.99  0.74  0.59  1.0

Ca Ca Ca Ca La La La La La La La La Mn Mn Mn Mn Mn Mn Mn Mn Mn Mn Mn Mn O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O
Ca Ca Ca Ca La La La La La La La La Mn Mn Mn Mn Mn Mn Mn Mn Mn Mn Mn Mn O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 0 49 o o o 0 5 o o o 1 8 o o o 1 14 o o o 2 55 - o o 2 8 - o o 3 12 o o o 3 5 o o + 4 50 o o o 5 49 o o o 6 13 o o o 6 52 o o + 7 22 o o o 8 55 o o o 9 54 o o o 9 58 o o o 10 23 o o + 11 13 o o o 11 19 o + o 11 58 o o o 12 18 o o o 12 14 o o o 13 19 o + o 13 52 o o + 13 58 o o o 14 20 o + o 15 54 o - o 15 22 o - o 15 56 o - o 16 50 o o o 16 23 o o o 16 48 o o o 17 21 o - o 17 33 - o o 18 25 o o + 19 58 o - o 20 37 o o o 21 48 o o o 21 53 - o o 22 54 o o o 22 56 o o o 23 50 o o o 23 48 o o o 24 26 o o + 24 52 o o + 25 51 o o o 25 43 o o o 26 52 o o o 27 34 o o o 27 40 o o o 27 29 o o o 28 35 o o o 28 33 - o o 28 39 - o o 28 41 o o o 29 40 o o o 29 47 o o o 30 32 o o o 31 37 o o o 33 35 + o o 33 55 o - o 33 39 o o o 36 38 o o o 36 58 o - o 37 59 o - o 38 58 o - o 39 41 + o o 40 45 o o o 40 47 o o o 41 46 o o o 42 44 o o + 45 47 o o o 47 49 o o o 48 53 - o o 49 57 o o o 51 59 o o o 52 58 o o o 56 57 o o o 
CaLa2Mn3O9 crystallizes in the triclinic P1 space group. There are four inequivalent Ca sites. In the first Ca site, Ca(1) is bonded in a single-bond geometry to one O(26) atom. The Ca(1)-O(26) bond length is 0.83 Å. In the second Ca site, Ca(2) is bonded in a 3-coordinate geometry to one La(5), one Mn(10), and one Mn(3) atom. The Ca(2)-La(5) bond length is 1.58 Å. The Ca(2)-Mn(10) bond length is 1.90 Å. The Ca(2)-Mn(3) bond length is 1.55 Å. In the third Ca site, Ca(3) is bonded in a single-bond geometry to one O(32) atom. The Ca(3)-O(32) bond length is 0.83 Å. In the fourth Ca site, Ca(4) is bonded in a 3-coordinate geometry to one La(2), one Mn(1), and one O(34) atom. The Ca(4)-La(2) bond length is 1.58 Å. The Ca(4)-Mn(1) bond length is 1.55 Å. The Ca(4)-O(34) bond length is 2.45 Å. There are eight inequivalent La sites. In the first La site, La(1) is bonded in a single-bond geometry to one La(8), one O(1), one O(27), one O(29), and one O(35) atom. The La(1)-La(8) bond length is 1.58 Å. The La(1)-O(1) bond length is 2.74 Å. The La(1)-O(27) bond length is 1.20 Å. The La(1)-O(29) bond length is 2.50 Å. The La(1)-O(35) bond length is 2.54 Å. In the second La site, La(2) is bonded in a single-bond geometry to one Ca(4); one Mn(7,9); one O(26); one O(28); and one O(36) atom. The La(2)-Mn(7,9) bond length is 2.10 Å. The La(2)-O(26) bond length is 1.13 Å. The La(2)-O(28) bond length is 2.50 Å. The La(2)-O(36) bond length is 2.49 Å. In the third La site, La(3) is bonded in a 1-coordinate geometry to one Mn(2), one O(1), one O(29), and one O(3) atom. The La(3)-Mn(2) bond length is 1.29 Å. The La(3)-O(1) bond length is 2.55 Å. The La(3)-O(29) bond length is 2.30 Å. The La(3)-O(3) bond length is 2.14 Å. In the fourth La site, La(4) is bonded in a single-bond geometry to one Mn(11) and one O(3) atom. The La(4)-Mn(11) bond length is 1.23 Å. The La(4)-O(3) bond length is 2.91 Å. In the fifth La site, La(5) is bonded in a single-bond geometry to one Ca(2); one Mn(7,9); one O(28); one O(32); and one O(36) atom. The La(5)-Mn(7,9) bond length is 2.10 Å. The La(5)-O(28) bond length is 2.49 Å. The La(5)-O(32) bond length is 1.13 Å. The La(5)-O(36) bond length is 2.50 Å. In the sixth La site, La(6) is bonded in a single-bond geometry to one O(29), one O(31), and one O(35) atom. The La(6)-O(29) bond length is 2.54 Å. The La(6)-O(31) bond length is 1.20 Å. The La(6)-O(35) bond length is 2.50 Å. In the seventh La site, La(7) is bonded in a single-bond geometry to one Mn(12) atom. The La(7)-Mn(12) bond length is 1.23 Å. In the eighth La site, La(8) is bonded in a 5-coordinate geometry to one La(1), one Mn(2), one Mn(8), one O(13), and one O(35) atom. The La(8)-Mn(2) bond length is 1.29 Å. The La(8)-Mn(8) bond length is 1.29 Å. The La(8)-O(13) bond length is 2.14 Å. The La(8)-O(35) bond length is 2.30 Å. There are eleven inequivalent Mn sites. In the first Mn site, Mn(1) is bonded in a 3-coordinate geometry to one Ca(4); one Mn(3); two equivalent Mn(7,9); and one O(36) atom. The Mn(1)-Mn(3) bond length is 1.01 Å. There is one shorter (1.12 Å) and one longer (1.42 Å) Mn(1)-Mn(7,9) bond length. The Mn(1)-O(36) bond length is 2.44 Å. In the second Mn site, Mn(2) is bonded in a 3-coordinate geometry to one La(3), one La(8), one Mn(8), one O(1), one O(29), and one O(35) atom. The Mn(2)-Mn(8) bond length is 1.00 Å. The Mn(2)-O(1) bond length is 2.74 Å. The Mn(2)-O(29) bond length is 2.26 Å. The Mn(2)-O(35) bond length is 2.26 Å. In the third Mn site, Mn(3) is bonded in a 3-coordinate geometry to one Ca(2); one Mn(1); two equivalent Mn(7,9); and one O(28) atom. There is one shorter (1.12 Å) and one longer (1.42 Å) Mn(3)-Mn(7,9) bond length. The Mn(3)-O(28) bond length is 2.44 Å. In the fourth Mn site, Mn(4) is bonded in a 4-coordinate geometry to one Mn(11), one O(11), one O(31), and one O(33) atom. The Mn(4)-Mn(11) bond length is 1.12 Å. The Mn(4)-O(11) bond length is 2.02 Å. The Mn(4)-O(31) bond length is 1.25 Å. The Mn(4)-O(33) bond length is 1.46 Å. In the fifth Mn site, Mn(5) is bonded in a 4-coordinate geometry to one Mn(12), one O(23), one O(25), and one O(27) atom. The Mn(5)-Mn(12) bond length is 1.12 Å. The Mn(5)-O(23) bond length is 2.02 Å. The Mn(5)-O(25) bond length is 1.46 Å. The Mn(5)-O(27) bond length is 1.25 Å. In the sixth Mn site, Mn(6) is bonded in a 2-coordinate geometry to one Mn(10) and one O(10) atom. The Mn(6)-Mn(10) bond length is 1.00 Å. The Mn(6)-O(10) bond length is 1.90 Å. In the seventh Mn site, Mn(7,9) is bonded in a 5-coordinate geometry to one La(2), one Mn(1), one Mn(3), one O(2), and one O(8) atom. The Mn(7,9)-O(2) bond length is 2.18 Å. The Mn(7,9)-O(8) bond length is 2.71 Å. In the eighth Mn site, Mn(8) is bonded in a 3-coordinate geometry to one La(8), one Mn(2), one O(15), one O(19), one O(21), and one O(35) atom. The Mn(8)-O(15) bond length is 1.90 Å. The Mn(8)-O(19) bond length is 2.74 Å. The Mn(8)-O(21) bond length is 2.82 Å. The Mn(8)-O(35) bond length is 2.26 Å. In the ninth Mn site, Mn(10) is bonded in a 2-coordinate geometry to one Ca(2), one Mn(6), one O(25), and one O(30) atom. The Mn(10)-O(25) bond length is 1.38 Å. The Mn(10)-O(30) bond length is 1.25 Å. In the tenth Mn site, Mn(11) is bonded in a 3-coordinate geometry to one La(4), one Mn(4), one O(31), and one O(33) atom. The Mn(11)-O(31) bond length is 1.25 Å. The Mn(11)-O(33) bond length is 1.46 Å. In the eleventh Mn site, Mn(12) is bonded in a 4-coordinate geometry to one La(7), one Mn(5), one O(25), and one O(27) atom. The Mn(12)-O(25) bond length is 1.46 Å. The Mn(12)-O(27) bond length is 1.25 Å. There are thirty-six inequivalent O sites. In the first O site, O(1) is bonded in a 5-coordinate geometry to one La(1), one La(3), one Mn(2), one O(19), and one O(3) atom. The O(1)-O(19) bond length is 1.87 Å. The O(1)-O(3) bond length is 1.29 Å. In the second O site, O(2) is bonded in a single-bond geometry to one Mn(7,9) atom. In the third O site, O(3) is bonded in a 4-coordinate geometry to one La(3), one La(4), one O(1), and one O(29) atom. The O(3)-O(29) bond length is 1.84 Å. In the fourth O site, O(4) is bonded in a distorted bent 150 degrees geometry to one O(11), one O(17), and one O(6) atom. The O(4)-O(11) bond length is 1.40 Å. The O(4)-O(17) bond length is 1.45 Å. The O(4)-O(6) bond length is 2.04 Å. In the fifth O site, O(5) is bonded in a distorted single-bond geometry to one O(12) and one O(18) atom. The O(5)-O(12) bond length is 0.76 Å. The O(5)-O(18) bond length is 1.45 Å. In the sixth O site, O(6) is bonded in a distorted L-shaped geometry to one O(24) and one O(4) atom. The O(6)-O(24) bond length is 1.87 Å. In the seventh O site, O(7) is bonded in a single-bond geometry to one O(9) atom. The O(7)-O(9) bond length is 1.29 Å. In the eighth O site, O(8) is bonded in a single-bond geometry to one Mn(7,9) atom. In the ninth O site, O(9) is bonded in a distorted water-like geometry to one O(15) and one O(7) atom. The O(9)-O(15) bond length is 1.87 Å. In the tenth O site, O(10) is bonded in a single-bond geometry to one Mn(6) and one O(16) atom. The O(10)-O(16) bond length is 1.87 Å. In the eleventh O site, O(11) is bonded in a 3-coordinate geometry to one Mn(4), one O(33), and one O(4) atom. The O(11)-O(33) bond length is 1.84 Å. In the twelfth O site, O(12) is bonded in a distorted single-bond geometry to one O(5) atom. In the thirteenth O site, O(13) is bonded in a 2-coordinate geometry to one La(8), one O(15), and one O(35) atom. The O(13)-O(15) bond length is 1.29 Å. The O(13)-O(35) bond length is 1.84 Å. In the fourteenth O site, O(14) is bonded in a single-bond geometry to one Mn(7,9) atom. The O(14)-Mn(7,9) bond length is 2.18 Å. In the fifteenth O site, O(15) is bonded in a 1-coordinate geometry to one Mn(8), one O(13), and one O(9) atom. In the sixteenth O site, O(16) is bonded in a distorted L-shaped geometry to one O(10) and one O(18) atom. The O(16)-O(18) bond length is 2.04 Å. In the seventeenth O site, O(17) is bonded in a distorted single-bond geometry to one O(22) and one O(4) atom. The O(17)-O(22) bond length is 0.76 Å. In the eighteenth O site, O(18) is bonded in a distorted bent 150 degrees geometry to one O(16), one O(23), and one O(5) atom. The O(18)-O(23) bond length is 1.40 Å. In the nineteenth O site, O(19) is bonded in a 3-coordinate geometry to one Mn(8), one O(1), and one O(21) atom. The O(19)-O(21) bond length is 1.29 Å. In the twentieth O site, O(20) is bonded in a single-bond geometry to one Mn(7,9) atom. The O(20)-Mn(7,9) bond length is 2.71 Å. In the twenty-first O site, O(21) is bonded in a distorted single-bond geometry to one Mn(8) and one O(19) atom. In the twenty-second O site, O(22) is bonded in a distorted single-bond geometry to one O(17) atom. In the twenty-third O site, O(23) is bonded in a 3-coordinate geometry to one Mn(5), one O(18), and one O(25) atom. The O(23)-O(25) bond length is 1.84 Å. In the twenty-fourth O site, O(24) is bonded in a 1-coordinate geometry to one O(6) atom. In the twenty-fifth O site, O(25) is bonded in a 3-coordinate geometry to one Mn(10), one Mn(12), one Mn(5), and one O(23) atom. In the twenty-sixth O site, O(26) is bonded in a distorted L-shaped geometry to one Ca(1), one La(2), and one O(34) atom. The O(26)-O(34) bond length is 1.63 Å. In the twenty-seventh O site, O(27) is bonded in a distorted trigonal non-coplanar geometry to one La(1), one Mn(12), and one Mn(5) atom. In the twenty-eighth O site, O(28) is bonded in a 4-coordinate geometry to one La(2), one La(5), one Mn(3), and one O(36) atom. The O(28)-O(36) bond length is 1.48 Å. In the twenty-ninth O site, O(29) is bonded in a 5-coordinate geometry to one La(1), one La(3), one La(6), one Mn(2), and one O(3) atom. In the thirtieth O site, O(30) is bonded in a single-bond geometry to one Mn(10) atom. In the thirty-first O site, O(31) is bonded in a distorted trigonal non-coplanar geometry to one La(6), one Mn(11), and one Mn(4) atom. In the thirty-second O site, O(32) is bonded in a distorted L-shaped geometry to one Ca(3) and one La(5) atom. In the thirty-third O site, O(33) is bonded in a 2-coordinate geometry to one Mn(11), one Mn(4), one O(11), and one O(34) atom. The O(33)-O(34) bond length is 1.42 Å. In the thirty-fourth O site, O(34) is bonded in a 3-coordinate geometry to one Ca(4), one O(26), and one O(33) atom. In the thirty-fifth O site, O(35) is bonded in a 6-coordinate geometry to one La(1), one La(6), one La(8), one Mn(2), one Mn(8), and one O(13) atom. In the thirty-sixth O site, O(36) is bonded in a 4-coordinate geometry to one La(2), one La(5), one Mn(1), and one O(28) atom.