data_Sr6CaMn4O13
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.9
_cell_length_b   9.91
_cell_length_c   10.2
_cell_angle_alpha   90.0
_cell_angle_beta   94.03
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Sr6CaMn4O13
_chemical_formula_sum   'Sr12 Ca2 Mn8 O26'
_cell_volume   695.93
_cell_formula_units_Z   2
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
  Sr  Sr0  1  1.0  0.36  0.53  1.0
  Sr  Sr1  1  0.19  0.4  0.64  1.0
  Sr  Sr2  1  0.54  0.57  0.52  1.0
  Sr  Sr3  1  0.65  0.52  0.66  1.0
  Sr  Sr4  1  0.06  0.08  0.91  1.0
  Sr  Sr5  1  0.13  0.13  0.27  1.0
  Sr  Sr6  1  0.48  0.85  0.17  1.0
  Sr  Sr7  1  0.71  0.81  0.0  1.0
  Sr  Sr8  1  0.92  0.95  0.63  1.0
  Sr  Sr9  1  0.27  0.91  0.55  1.0
  Sr  Sr10  1  0.54  0.69  0.25  1.0
  Sr  Sr11  1  0.65  0.74  0.92  1.0
  Ca  Ca12  1  0.29  0.2  0.03  1.0
  Ca  Ca13  1  0.89  0.15  0.14  1.0
  Mn  Mn14  1  0.65  0.69  0.88  1.0
  Mn  Mn15  1  0.53  0.74  0.3  1.0
  Mn  Mn16  1  0.18  0.2  0.42  1.0
  Mn  Mn17  1  0.01  0.15  0.75  1.0
  Mn  Mn18  1  0.83  0.62  0.77  1.0
  Mn  Mn19  1  0.36  0.67  0.4  1.0
  Mn  Mn20  1  0.7  0.32  0.33  1.0
  Mn  Mn21  1  0.48  0.27  0.84  1.0
  O  O22  1  0.26  0.18  0.86  1.0
  O  O23  1  0.93  0.23  0.31  1.0
  O  O24  1  0.57  0.63  0.48  1.0
  O  O25  1  0.62  0.59  0.69  1.0
  O  O26  1  0.8  0.02  0.92  1.0
  O  O27  1  0.38  0.06  0.25  1.0
  O  O28  1  0.03  0.91  0.35  1.0
  O  O29  1  0.16  0.86  0.83  1.0
  O  O30  1  0.69  0.92  0.73  1.0
  O  O31  1  0.49  0.96  0.44  1.0
  O  O32  1  0.86  0.05  0.39  1.0
  O  O33  1  0.33  0.01  0.79  1.0
  O  O34  1  0.24  0.66  0.91  1.0
  O  O35  1  0.94  0.71  0.27  1.0
  O  O36  1  0.56  0.26  0.32  1.0
  O  O37  1  0.62  0.21  0.85  1.0
  O  O38  1  0.12  0.42  0.1  1.0
  O  O39  1  0.07  0.46  0.07  1.0
  O  O40  1  0.37  0.5  0.98  1.0
  O  O41  1  0.82  0.46  0.2  1.0
  O  O42  1  0.38  0.65  0.67  1.0
  O  O43  1  0.81  0.69  0.5  1.0
  O  O44  1  0.45  0.26  0.66  1.0
  O  O45  1  0.74  0.21  0.51  1.0
  O  O46  1  0.28  0.96  0.54  1.0
  O  O47  1  0.91  0.01  0.63  1.0

data_Sr6CaMn4O13
_symmetry_space_group_name_H-M   P1
_cell_length_a   6.9
_cell_length_b   9.91
_cell_length_c   10.2
_cell_angle_alpha   90.0
_cell_angle_beta   94.03
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Sr6CaMn4O13
_chemical_formula_sum   'Sr12 Ca2 Mn8 O26'
_cell_volume   695.93
_cell_formula_units_Z   2
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
  Sr  Sr0  1  0.06  0.08  0.91  1.0
  Sr  Sr1  1  0.13  0.13  0.27  1.0
  Sr  Sr2  1  0.19  0.4  0.64  1.0
  Sr  Sr3  1  0.27  0.91  0.55  1.0
  Sr  Sr4  1  0.48  0.85  0.17  1.0
  Sr  Sr5  1  0.54  0.69  0.25  1.0
  Sr  Sr6  1  0.54  0.57  0.52  1.0
  Sr  Sr7  1  0.65  0.52  0.66  1.0
  Sr  Sr8  1  0.65  0.74  0.92  1.0
  Sr  Sr9  1  0.71  0.81  0.0  1.0
  Sr  Sr10  1  0.92  0.95  0.63  1.0
  Sr  Sr11  1  1.0  0.36  0.53  1.0
  Ca  Ca12  1  0.29  0.2  0.03  1.0
  Ca  Ca13  1  0.89  0.15  0.14  1.0
  Mn  Mn14  1  0.01  0.15  0.75  1.0
  Mn  Mn15  1  0.18  0.2  0.42  1.0
  Mn  Mn16  1  0.36  0.67  0.4  1.0
  Mn  Mn17  1  0.48  0.27  0.84  1.0
  Mn  Mn18  1  0.53  0.74  0.3  1.0
  Mn  Mn19  1  0.65  0.69  0.88  1.0
  Mn  Mn20  1  0.7  0.32  0.33  1.0
  Mn  Mn21  1  0.83  0.62  0.77  1.0
  O  O22  1  0.03  0.91  0.35  1.0
  O  O23  1  0.07  0.46  0.07  1.0
  O  O24  1  0.12  0.42  0.1  1.0
  O  O25  1  0.16  0.86  0.83  1.0
  O  O26  1  0.24  0.66  0.91  1.0
  O  O27  1  0.26  0.18  0.86  1.0
  O  O28  1  0.28  0.96  0.54  1.0
  O  O29  1  0.33  0.01  0.79  1.0
  O  O30  1  0.37  0.5  0.98  1.0
  O  O31  1  0.38  0.65  0.67  1.0
  O  O32  1  0.38  0.06  0.25  1.0
  O  O33  1  0.45  0.26  0.66  1.0
  O  O34  1  0.49  0.96  0.44  1.0
  O  O35  1  0.56  0.26  0.32  1.0
  O  O36  1  0.57  0.63  0.48  1.0
  O  O37  1  0.62  0.59  0.69  1.0
  O  O38  1  0.62  0.21  0.85  1.0
  O  O39  1  0.69  0.92  0.73  1.0
  O  O40  1  0.74  0.21  0.51  1.0
  O  O41  1  0.8  0.02  0.92  1.0
  O  O42  1  0.81  0.69  0.5  1.0
  O  O43  1  0.82  0.46  0.2  1.0
  O  O44  1  0.86  0.05  0.39  1.0
  O  O45  1  0.91  0.01  0.63  1.0
  O  O46  1  0.93  0.23  0.31  1.0
  O  O47  1  0.94  0.71  0.27  1.0

Sr Sr Sr Sr Sr Sr Sr Sr Sr Sr Sr Sr Ca Ca 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
Sr6CaMn4O13 crystallizes in the triclinic P1 space group. There are twelve inequivalent Sr sites. In the first Sr site, Sr(1) is bonded in a 1-coordinate geometry to one Sr(2) and one O(24) atom. The Sr(1)-Sr(2) bond length is 1.68 Å. The Sr(1)-O(24) bond length is 2.31 Å. In the second Sr site, Sr(2) is bonded in a 3-coordinate geometry to one Sr(1), one O(21), and one O(23) atom. The Sr(2)-O(21) bond length is 2.78 Å. The Sr(2)-O(23) bond length is 2.31 Å. In the third Sr site, Sr(3) is bonded in a single-bond geometry to one O(21) and one O(3) atom. The Sr(3)-O(21) bond length is 2.19 Å. The Sr(3)-O(3) bond length is 0.78 Å. In the fourth Sr site, Sr(4) is bonded in a single-bond geometry to one O(22) and one O(4) atom. The Sr(4)-O(22) bond length is 2.64 Å. The Sr(4)-O(4) bond length is 0.78 Å. In the fifth Sr site, Sr(5) is bonded in a 3-coordinate geometry to one Mn(4), one O(1), one O(12), one O(5), and one O(8) atom. The Sr(5)-Mn(4) bond length is 1.75 Å. The Sr(5)-O(1) bond length is 1.81 Å. The Sr(5)-O(12) bond length is 2.42 Å. The Sr(5)-O(5) bond length is 1.88 Å. The Sr(5)-O(8) bond length is 2.46 Å. In the sixth Sr site, Sr(6) is bonded in a 3-coordinate geometry to one Mn(3), one O(11), one O(2), one O(6), and one O(7) atom. The Sr(6)-Mn(3) bond length is 1.75 Å. The Sr(6)-O(11) bond length is 2.42 Å. The Sr(6)-O(2) bond length is 1.81 Å. The Sr(6)-O(6) bond length is 1.88 Å. The Sr(6)-O(7) bond length is 2.46 Å. In the seventh Sr site, Sr(7) is bonded in a distorted water-like geometry to one Mn(2), one O(10), and one O(6) atom. The Sr(7)-Mn(2) bond length is 1.73 Å. The Sr(7)-O(10) bond length is 2.97 Å. The Sr(7)-O(6) bond length is 2.34 Å. In the eighth Sr site, Sr(8) is bonded in a 2-coordinate geometry to one Sr(12), one O(14), and one O(5) atom. The Sr(8)-Sr(12) bond length is 1.14 Å. The Sr(8)-O(14) bond length is 3.20 Å. The Sr(8)-O(5) bond length is 2.34 Å. In the ninth Sr site, Sr(9) is bonded in a single-bond geometry to one O(11), one O(22), one O(26), one O(7), one O(8), and one O(9) atom. The Sr(9)-O(11) bond length is 2.66 Å. The Sr(9)-O(22) bond length is 2.95 Å. The Sr(9)-O(26) bond length is 0.59 Å. The Sr(9)-O(7) bond length is 3.05 Å. The Sr(9)-O(8) bond length is 2.68 Å. The Sr(9)-O(9) bond length is 1.99 Å. In the tenth Sr site, Sr(10) is bonded in a single-bond geometry to one O(10), one O(12), one O(21), one O(25), one O(7), and one O(8) atom. The Sr(10)-O(10) bond length is 2.05 Å. The Sr(10)-O(12) bond length is 2.66 Å. The Sr(10)-O(21) bond length is 2.95 Å. The Sr(10)-O(25) bond length is 0.59 Å. The Sr(10)-O(7) bond length is 2.54 Å. The Sr(10)-O(8) bond length is 3.05 Å. In the eleventh Sr site, Sr(11) is bonded in a single-bond geometry to one Mn(2) and one O(14) atom. The Sr(11)-Mn(2) bond length is 0.61 Å. The Sr(11)-O(14) bond length is 2.79 Å. In the twelfth Sr site, Sr(12) is bonded in a single-bond geometry to one Sr(8), one Mn(1), and one O(13) atom. The Sr(12)-Mn(1) bond length is 0.62 Å. The Sr(12)-O(13) bond length is 2.89 Å. There are two inequivalent Ca sites. In the first Ca site, Ca(1) is bonded in a distorted single-bond geometry to one O(1), one O(17), and one O(6) atom. The Ca(1)-O(1) bond length is 1.72 Å. The Ca(1)-O(17) bond length is 2.62 Å. The Ca(1)-O(6) bond length is 2.65 Å. In the second Ca site, Ca(2) is bonded in a distorted single-bond geometry to one O(11), one O(2), and one O(5) atom. The Ca(2)-O(11) bond length is 2.69 Å. The Ca(2)-O(2) bond length is 1.87 Å. The Ca(2)-O(5) bond length is 2.65 Å. There are eight inequivalent Mn sites. In the first Mn site, Mn(1) is bonded in a single-bond geometry to one Sr(12) and one O(21) atom. The Mn(1)-O(21) bond length is 2.76 Å. In the second Mn site, Mn(2) is bonded in a single-bond geometry to one Sr(11), one Sr(7), one O(10), and one O(22) atom. The Mn(2)-O(10) bond length is 2.70 Å. The Mn(2)-O(22) bond length is 2.76 Å. In the third Mn site, Mn(3) is bonded in a 2-coordinate geometry to one Sr(6), one O(11), and one O(2) atom. The Mn(3)-O(11) bond length is 2.62 Å. The Mn(3)-O(2) bond length is 2.00 Å. In the fourth Mn site, Mn(4) is bonded in a 3-coordinate geometry to one Sr(5), one O(1), one O(12), and one O(26) atom. The Mn(4)-O(1) bond length is 2.00 Å. The Mn(4)-O(12) bond length is 2.62 Å. The Mn(4)-O(26) bond length is 2.00 Å. In the fifth Mn site, Mn(5) is bonded in a single-bond geometry to one O(22) and one O(4) atom. The Mn(5)-O(22) bond length is 2.85 Å. The Mn(5)-O(4) bond length is 1.64 Å. In the sixth Mn site, Mn(6) is bonded in a single-bond geometry to one O(21) and one O(3) atom. The Mn(6)-O(21) bond length is 2.77 Å. The Mn(6)-O(3) bond length is 1.64 Å. In the seventh Mn site, Mn(7) is bonded in a 4-coordinate geometry to one O(15), one O(2), one O(20), and one O(24) atom. The Mn(7)-O(15) bond length is 1.14 Å. The Mn(7)-O(2) bond length is 1.80 Å. The Mn(7)-O(20) bond length is 2.16 Å. The Mn(7)-O(24) bond length is 2.13 Å. In the eighth Mn site, Mn(8) is bonded in a 3-coordinate geometry to one O(1), one O(16), one O(19), and one O(23) atom. The Mn(8)-O(1) bond length is 1.80 Å. The Mn(8)-O(16) bond length is 1.14 Å. The Mn(8)-O(19) bond length is 2.82 Å. The Mn(8)-O(23) bond length is 1.88 Å. There are twenty-six inequivalent O sites. In the first O site, O(1) is bonded in a distorted rectangular see-saw-like geometry to one Sr(5), one Ca(1), one Mn(4), one Mn(8), and one O(12) atom. The O(1)-O(12) bond length is 1.99 Å. In the second O site, O(2) is bonded in a 4-coordinate geometry to one Sr(6), one Ca(2), one Mn(3), one Mn(7), and one O(11) atom. The O(2)-O(11) bond length is 1.99 Å. In the third O site, O(3) is bonded in a distorted single-bond geometry to one Sr(3), one Mn(6), and one O(22) atom. The O(3)-O(22) bond length is 1.78 Å. In the fourth O site, O(4) is bonded in a distorted single-bond geometry to one Sr(4), one Mn(5), and one O(21) atom. The O(4)-O(21) bond length is 1.78 Å. In the fifth O site, O(5) is bonded in a 3-coordinate geometry to one Sr(5), one Sr(8), and one Ca(2) atom. In the sixth O site, O(6) is bonded in a 3-coordinate geometry to one Sr(6), one Sr(7), and one Ca(1) atom. In the seventh O site, O(7) is bonded in a 4-coordinate geometry to one Sr(10), one Sr(6), one Sr(9), and one O(11) atom. The O(7)-O(11) bond length is 1.89 Å. In the eighth O site, O(8) is bonded in a 4-coordinate geometry to one Sr(10), one Sr(5), one Sr(9), and one O(12) atom. The O(8)-O(12) bond length is 1.89 Å. In the ninth O site, O(9) is bonded in a distorted single-bond geometry to one Sr(9) atom. In the tenth O site, O(10) is bonded in a 4-coordinate geometry to one Sr(10), one Sr(7), one Mn(2), and one O(25) atom. The O(10)-O(25) bond length is 1.88 Å. In the eleventh O site, O(11) is bonded in a 6-coordinate geometry to one Sr(6), one Sr(9), one Ca(2), one Mn(3), one O(2), and one O(7) atom. In the twelfth O site, O(12) is bonded in a 5-coordinate geometry to one Sr(10), one Sr(5), one Mn(4), one O(1), and one O(8) atom. In the thirteenth O site, O(13) is bonded in a 2-coordinate geometry to one Sr(12) and one O(19) atom. The O(13)-O(19) bond length is 1.88 Å. In the fourteenth O site, O(14) is bonded in a 2-coordinate geometry to one Sr(11) and one Sr(8) atom. In the fifteenth O site, O(15) is bonded in a single-bond geometry to one Mn(7) atom. In the sixteenth O site, O(16) is bonded in a single-bond geometry to one Mn(8) atom. In the seventeenth O site, O(17) is bonded in a 2-coordinate geometry to one Ca(1) and one O(18) atom. The O(17)-O(18) bond length is 0.62 Å. In the eighteenth O site, O(18) is bonded in a single-bond geometry to one O(17) atom. In the nineteenth O site, O(19) is bonded in a 2-coordinate geometry to one Mn(8) and one O(13) atom. In the twentieth O site, O(20) is bonded in a distorted single-bond geometry to one Mn(7) atom. In the twenty-first O site, O(21) is bonded in a 6-coordinate geometry to one Sr(10), one Sr(2), one Sr(3), one Mn(1), one Mn(6), and one O(4) atom. In the twenty-second O site, O(22) is bonded in a 5-coordinate geometry to one Sr(4), one Sr(9), one Mn(2), one Mn(5), and one O(3) atom. In the twenty-third O site, O(23) is bonded in a 2-coordinate geometry to one Sr(2) and one Mn(8) atom. In the twenty-fourth O site, O(24) is bonded in an L-shaped geometry to one Sr(1) and one Mn(7) atom. In the twenty-fifth O site, O(25) is bonded in a single-bond geometry to one Sr(10) and one O(10) atom. In the twenty-sixth O site, O(26) is bonded in a single-bond geometry to one Sr(9) and one Mn(4) atom.