The material described by Sr3CaTi3MnO12 is (Cubic) Perovskite-derived structured and crystallizes in the orthorhombic Pma2 space group. There are three inequivalent Sr sites. In the first Sr site, Sr(1) is bonded to one O(10), one O(7), one O(8), one O(9), two equivalent O(1), two equivalent O(2), two equivalent O(3), and two equivalent O(5) atoms to form SrO12 cuboctahedra that share corners with four equivalent Sr(1)O12 cuboctahedra, corners with eight equivalent Sr(3)O12 cuboctahedra, faces with two equivalent Ca(1)O12 cuboctahedra, faces with four equivalent Sr(2)O12 cuboctahedra, faces with two equivalent Ti(1)O6 octahedra, faces with two equivalent Ti(2)O6 octahedra, faces with two equivalent Ti(3)O6 octahedra, and faces with two equivalent Mn(1)O6 octahedra. In the second Sr site, Sr(2) is bonded to one O(10), one O(7), one O(8), one O(9), two equivalent O(1), two equivalent O(2), two equivalent O(3), and two equivalent O(5) atoms to form SrO12 cuboctahedra that share corners with four equivalent Sr(2)O12 cuboctahedra, corners with eight equivalent Ca(1)O12 cuboctahedra, faces with two equivalent Sr(3)O12 cuboctahedra, faces with four equivalent Sr(1)O12 cuboctahedra, faces with two equivalent Ti(1)O6 octahedra, faces with two equivalent Ti(2)O6 octahedra, faces with two equivalent Ti(3)O6 octahedra, and faces with two equivalent Mn(1)O6 octahedra. In the third Sr site, Sr(3) is bonded to one O(10), one O(7), one O(8), one O(9), two equivalent O(1), two equivalent O(2), two equivalent O(4), and two equivalent O(6) atoms to form SrO12 cuboctahedra that share corners with four equivalent Sr(3)O12 cuboctahedra, corners with eight equivalent Sr(1)O12 cuboctahedra, faces with two equivalent Sr(2)O12 cuboctahedra, faces with four equivalent Ca(1)O12 cuboctahedra, faces with two equivalent Ti(1)O6 octahedra, faces with two equivalent Ti(2)O6 octahedra, faces with two equivalent Ti(3)O6 octahedra, and faces with two equivalent Mn(1)O6 octahedra. Ca(1) is bonded to one O(10), one O(7), one O(8), one O(9), two equivalent O(1), two equivalent O(2), two equivalent O(4), and two equivalent O(6) atoms to form CaO12 cuboctahedra that share corners with four equivalent Ca(1)O12 cuboctahedra, corners with eight equivalent Sr(2)O12 cuboctahedra, faces with two equivalent Sr(1)O12 cuboctahedra, faces with four equivalent Sr(3)O12 cuboctahedra, faces with two equivalent Ti(1)O6 octahedra, faces with two equivalent Ti(2)O6 octahedra, faces with two equivalent Ti(3)O6 octahedra, and faces with two equivalent Mn(1)O6 octahedra. There are three inequivalent Ti sites. In the first Ti site, Ti(1) is bonded to one O(3), one O(4), two equivalent O(2), and two equivalent O(8) atoms to form TiO6 octahedra that share corners with two equivalent Ti(1)O6 octahedra, corners with two equivalent Ti(3)O6 octahedra, corners with two equivalent Mn(1)O6 octahedra, faces with two equivalent Sr(1)O12 cuboctahedra, faces with two equivalent Sr(2)O12 cuboctahedra, faces with two equivalent Sr(3)O12 cuboctahedra, and faces with two equivalent Ca(1)O12 cuboctahedra. The corner-sharing octahedral tilt angles range from 0-1°. In the second Ti site, Ti(2) is bonded to one O(5), one O(6), two equivalent O(1), and two equivalent O(9) atoms to form TiO6 octahedra that share corners with two equivalent Ti(2)O6 octahedra, corners with two equivalent Ti(3)O6 octahedra, corners with two equivalent Mn(1)O6 octahedra, faces with two equivalent Sr(1)O12 cuboctahedra, faces with two equivalent Sr(2)O12 cuboctahedra, faces with two equivalent Sr(3)O12 cuboctahedra, and faces with two equivalent Ca(1)O12 cuboctahedra. The corner-sharing octahedral tilt angles range from 0-1°. In the third Ti site, Ti(3) is bonded to one O(5), one O(6), two equivalent O(10), and two equivalent O(2) atoms to form TiO6 octahedra that share corners with two equivalent Ti(1)O6 octahedra, corners with two equivalent Ti(2)O6 octahedra, corners with two equivalent Ti(3)O6 octahedra, faces with two equivalent Sr(1)O12 cuboctahedra, faces with two equivalent Sr(2)O12 cuboctahedra, faces with two equivalent Sr(3)O12 cuboctahedra, and faces with two equivalent Ca(1)O12 cuboctahedra. The corner-sharing octahedral tilt angles range from 0-1°. Mn(1) is bonded to one O(3), one O(4), two equivalent O(1), and two equivalent O(7) atoms to form MnO6 octahedra that share corners with two equivalent Ti(1)O6 octahedra, corners with two equivalent Ti(2)O6 octahedra, corners with two equivalent Mn(1)O6 octahedra, faces with two equivalent Sr(1)O12 cuboctahedra, faces with two equivalent Sr(2)O12 cuboctahedra, faces with two equivalent Sr(3)O12 cuboctahedra, and faces with two equivalent Ca(1)O12 cuboctahedra. The corner-sharing octahedral tilt angles range from 0-2°. There are ten inequivalent O sites. In the first O site, O(7) is bonded to one Sr(1), one Sr(2), one Sr(3), one Ca(1), and two equivalent Mn(1) atoms to form distorted OSr3CaMn2 octahedra that share corners with two equivalent O(7)Sr3CaMn2 octahedra, edges with two equivalent O(8)Sr3CaTi2 octahedra, and edges with two equivalent O(9)Sr3CaTi2 octahedra. The corner-sharing octahedral tilt angles are 1°. In the second O site, O(8) is bonded to one Sr(1), one Sr(2), one Sr(3), one Ca(1), and two equivalent Ti(1) atoms to form distorted OSr3CaTi2 octahedra that share corners with two equivalent O(8)Sr3CaTi2 octahedra, corners with four equivalent O(9)Sr3CaTi2 octahedra, and edges with two equivalent O(7)Sr3CaMn2 octahedra. The corner-sharing octahedral tilt angles range from 0-2°. In the third O site, O(9) is bonded to one Sr(1), one Sr(2), one Sr(3), one Ca(1), and two equivalent Ti(2) atoms to form distorted OSr3CaTi2 octahedra that share corners with two equivalent O(9)Sr3CaTi2 octahedra, corners with four equivalent O(8)Sr3CaTi2 octahedra, and edges with two equivalent O(7)Sr3CaMn2 octahedra. The corner-sharing octahedral tilt angles range from 1-2°. In the fourth O site, O(10) is bonded in a distorted linear geometry to one Sr(1), one Sr(2), one Sr(3), one Ca(1), and two equivalent Ti(3) atoms. In the fifth O site, O(1) is bonded in a distorted linear geometry to one Sr(1), one Sr(2), one Sr(3), one Ca(1), one Ti(2), and one Mn(1) atom. In the sixth O site, O(2) is bonded in a distorted linear geometry to one Sr(1), one Sr(2), one Sr(3), one Ca(1), one Ti(1), and one Ti(3) atom. In the seventh O site, O(3) is bonded in a distorted linear geometry to two equivalent Sr(1), two equivalent Sr(2), one Ti(1), and one Mn(1) atom. In the eighth O site, O(4) is bonded in a distorted linear geometry to two equivalent Sr(3), two equivalent Ca(1), one Ti(1), and one Mn(1) atom. In the ninth O site, O(5) is bonded in a distorted linear geometry to two equivalent Sr(1), two equivalent Sr(2), one Ti(2), and one Ti(3) atom. In the tenth O site, O(6) is bonded in a distorted linear geometry to two equivalent Sr(3), two equivalent Ca(1), one Ti(2), and one Ti(3) atom. is represented by the CIF file [CIF]
data_Sr3CaTi3MnO12
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.794
_cell_length_b   7.799
_cell_length_c   7.890
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   479.564
_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  0.247  0.246  0.250  1.0
  Sr  Sr1  1  0.247  0.247  0.750  1.0
  Sr  Sr2  1  0.246  0.753  0.750  1.0
  Sr  Sr3  1  0.753  0.247  0.250  1.0
  Sr  Sr4  1  0.753  0.246  0.750  1.0
  Sr  Sr5  1  0.754  0.753  0.250  1.0
  Ca  Ca6  1  0.247  0.754  0.250  1.0
  Ca  Ca7  1  0.753  0.754  0.750  1.0
  Ti  Ti8  1  0.000  0.502  0.000  1.0
  Ti  Ti9  1  0.000  0.502  0.500  1.0
  Ti  Ti10  1  0.500  0.999  0.000  1.0
  Ti  Ti11  1  0.500  0.999  0.500  1.0
  Ti  Ti12  1  0.500  0.501  0.000  1.0
  Ti  Ti13  1  0.500  0.501  0.500  1.0
  Mn  Mn14  1  0.000  0.999  0.000  1.0
  Mn  Mn15  1  0.000  0.999  0.500  1.0
  O  O16  1  0.248  0.997  0.002  1.0
  O  O17  1  0.248  0.997  0.498  1.0
  O  O18  1  0.249  0.503  0.002  1.0
  O  O19  1  0.249  0.503  0.498  1.0
  O  O20  1  0.752  0.997  0.998  1.0
  O  O21  1  0.752  0.997  0.502  1.0
  O  O22  1  0.751  0.503  0.998  1.0
  O  O23  1  0.751  0.503  0.502  1.0
  O  O24  1  0.000  0.248  0.000  1.0
  O  O25  1  0.000  0.248  0.500  1.0
  O  O26  1  0.000  0.752  0.000  1.0
  O  O27  1  0.000  0.752  0.500  1.0
  O  O28  1  0.500  0.249  0.000  1.0
  O  O29  1  0.500  0.249  0.500  1.0
  O  O30  1  0.500  0.750  0.000  1.0
  O  O31  1  0.500  0.750  0.500  1.0
  O  O32  1  0.003  0.997  0.250  1.0
  O  O33  1  0.997  0.997  0.750  1.0
  O  O34  1  0.002  0.503  0.250  1.0
  O  O35  1  0.998  0.503  0.750  1.0
  O  O36  1  0.498  0.997  0.250  1.0
  O  O37  1  0.502  0.997  0.750  1.0
  O  O38  1  0.498  0.503  0.250  1.0
  O  O39  1  0.502  0.503  0.750  1.0
[/CIF]
.
The material described by Sr3CaTi3MnO12 is (Cubic) Perovskite-derived structured and crystallizes in the orthorhombic Pma2 space group. There are three inequivalent Sr sites. In the first Sr site, Sr(1) is bonded to one O(10), one O(7), one O(8), one O(9), two equivalent O(1), two equivalent O(2), two equivalent O(3), and two equivalent O(5) atoms to form SrO12 cuboctahedra that share corners with four equivalent Sr(1)O12 cuboctahedra, corners with eight equivalent Sr(3)O12 cuboctahedra, faces with two equivalent Ca(1)O12 cuboctahedra, faces with four equivalent Sr(2)O12 cuboctahedra, faces with two equivalent Ti(1)O6 octahedra, faces with two equivalent Ti(2)O6 octahedra, faces with two equivalent Ti(3)O6 octahedra, and faces with two equivalent Mn(1)O6 octahedra. In the second Sr site, Sr(2) is bonded to one O(10), one O(7), one O(8), one O(9), two equivalent O(1), two equivalent O(2), two equivalent O(3), and two equivalent O(5) atoms to form SrO12 cuboctahedra that share corners with four equivalent Sr(2)O12 cuboctahedra, corners with eight equivalent Ca(1)O12 cuboctahedra, faces with two equivalent Sr(3)O12 cuboctahedra, faces with four equivalent Sr(1)O12 cuboctahedra, faces with two equivalent Ti(1)O6 octahedra, faces with two equivalent Ti(2)O6 octahedra, faces with two equivalent Ti(3)O6 octahedra, and faces with two equivalent Mn(1)O6 octahedra. In the third Sr site, Sr(3) is bonded to one O(10), one O(7), one O(8), one O(9), two equivalent O(1), two equivalent O(2), two equivalent O(4), and two equivalent O(6) atoms to form SrO12 cuboctahedra that share corners with four equivalent Sr(3)O12 cuboctahedra, corners with eight equivalent Sr(1)O12 cuboctahedra, faces with two equivalent Sr(2)O12 cuboctahedra, faces with four equivalent Ca(1)O12 cuboctahedra, faces with two equivalent Ti(1)O6 octahedra, faces with two equivalent Ti(2)O6 octahedra, faces with two equivalent Ti(3)O6 octahedra, and faces with two equivalent Mn(1)O6 octahedra. Ca(1) is bonded to one O(10), one O(7), one O(8), one O(9), two equivalent O(1), two equivalent O(2), two equivalent O(4), and two equivalent O(6) atoms to form CaO12 cuboctahedra that share corners with four equivalent Ca(1)O12 cuboctahedra, corners with eight equivalent Sr(2)O12 cuboctahedra, faces with two equivalent Sr(1)O12 cuboctahedra, faces with four equivalent Sr(3)O12 cuboctahedra, faces with two equivalent Ti(1)O6 octahedra, faces with two equivalent Ti(2)O6 octahedra, faces with two equivalent Ti(3)O6 octahedra, and faces with two equivalent Mn(1)O6 octahedra. There are three inequivalent Ti sites. In the first Ti site, Ti(1) is bonded to one O(3), one O(4), two equivalent O(2), and two equivalent O(8) atoms to form TiO6 octahedra that share corners with two equivalent Ti(1)O6 octahedra, corners with two equivalent Ti(3)O6 octahedra, corners with two equivalent Mn(1)O6 octahedra, faces with two equivalent Sr(1)O12 cuboctahedra, faces with two equivalent Sr(2)O12 cuboctahedra, faces with two equivalent Sr(3)O12 cuboctahedra, and faces with two equivalent Ca(1)O12 cuboctahedra. The corner-sharing octahedral tilt angles range from 0-1°. In the second Ti site, Ti(2) is bonded to one O(5), one O(6), two equivalent O(1), and two equivalent O(9) atoms to form TiO6 octahedra that share corners with two equivalent Ti(2)O6 octahedra, corners with two equivalent Ti(3)O6 octahedra, corners with two equivalent Mn(1)O6 octahedra, faces with two equivalent Sr(1)O12 cuboctahedra, faces with two equivalent Sr(2)O12 cuboctahedra, faces with two equivalent Sr(3)O12 cuboctahedra, and faces with two equivalent Ca(1)O12 cuboctahedra. The corner-sharing octahedral tilt angles range from 0-1°. In the third Ti site, Ti(3) is bonded to one O(5), one O(6), two equivalent O(10), and two equivalent O(2) atoms to form TiO6 octahedra that share corners with two equivalent Ti(1)O6 octahedra, corners with two equivalent Ti(2)O6 octahedra, corners with two equivalent Ti(3)O6 octahedra, faces with two equivalent Sr(1)O12 cuboctahedra, faces with two equivalent Sr(2)O12 cuboctahedra, faces with two equivalent Sr(3)O12 cuboctahedra, and faces with two equivalent Ca(1)O12 cuboctahedra. The corner-sharing octahedral tilt angles range from 0-1°. Mn(1) is bonded to one O(3), one O(4), two equivalent O(1), and two equivalent O(7) atoms to form MnO6 octahedra that share corners with two equivalent Ti(1)O6 octahedra, corners with two equivalent Ti(2)O6 octahedra, corners with two equivalent Mn(1)O6 octahedra, faces with two equivalent Sr(1)O12 cuboctahedra, faces with two equivalent Sr(2)O12 cuboctahedra, faces with two equivalent Sr(3)O12 cuboctahedra, and faces with two equivalent Ca(1)O12 cuboctahedra. The corner-sharing octahedral tilt angles range from 0-2°. There are ten inequivalent O sites. In the first O site, O(7) is bonded to one Sr(1), one Sr(2), one Sr(3), one Ca(1), and two equivalent Mn(1) atoms to form distorted OSr3CaMn2 octahedra that share corners with two equivalent O(7)Sr3CaMn2 octahedra, edges with two equivalent O(8)Sr3CaTi2 octahedra, and edges with two equivalent O(9)Sr3CaTi2 octahedra. The corner-sharing octahedral tilt angles are 1°. In the second O site, O(8) is bonded to one Sr(1), one Sr(2), one Sr(3), one Ca(1), and two equivalent Ti(1) atoms to form distorted OSr3CaTi2 octahedra that share corners with two equivalent O(8)Sr3CaTi2 octahedra, corners with four equivalent O(9)Sr3CaTi2 octahedra, and edges with two equivalent O(7)Sr3CaMn2 octahedra. The corner-sharing octahedral tilt angles range from 0-2°. In the third O site, O(9) is bonded to one Sr(1), one Sr(2), one Sr(3), one Ca(1), and two equivalent Ti(2) atoms to form distorted OSr3CaTi2 octahedra that share corners with two equivalent O(9)Sr3CaTi2 octahedra, corners with four equivalent O(8)Sr3CaTi2 octahedra, and edges with two equivalent O(7)Sr3CaMn2 octahedra. The corner-sharing octahedral tilt angles range from 1-2°. In the fourth O site, O(10) is bonded in a distorted linear geometry to one Sr(1), one Sr(2), one Sr(3), one Ca(1), and two equivalent Ti(3) atoms. In the fifth O site, O(1) is bonded in a distorted linear geometry to one Sr(1), one Sr(2), one Sr(3), one Ca(1), one Ti(2), and one Mn(1) atom. In the sixth O site, O(2) is bonded in a distorted linear geometry to one Sr(1), one Sr(2), one Sr(3), one Ca(1), one Ti(1), and one Ti(3) atom. In the seventh O site, O(3) is bonded in a distorted linear geometry to two equivalent Sr(1), two equivalent Sr(2), one Ti(1), and one Mn(1) atom. In the eighth O site, O(4) is bonded in a distorted linear geometry to two equivalent Sr(3), two equivalent Ca(1), one Ti(1), and one Mn(1) atom. In the ninth O site, O(5) is bonded in a distorted linear geometry to two equivalent Sr(1), two equivalent Sr(2), one Ti(2), and one Ti(3) atom. In the tenth O site, O(6) is bonded in a distorted linear geometry to two equivalent Sr(3), two equivalent Ca(1), one Ti(2), and one Ti(3) atom. is represented by the CIF file [CIF]
data_Sr3CaTi3MnO12
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.794
_cell_length_b   7.799
_cell_length_c   7.890
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   479.564
_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  0.247  0.246  0.250  1.0
  Sr  Sr1  1  0.247  0.247  0.750  1.0
  Sr  Sr2  1  0.246  0.753  0.750  1.0
  Sr  Sr3  1  0.753  0.247  0.250  1.0
  Sr  Sr4  1  0.753  0.246  0.750  1.0
  Sr  Sr5  1  0.754  0.753  0.250  1.0
  Ca  Ca6  1  0.247  0.754  0.250  1.0
  Ca  Ca7  1  0.753  0.754  0.750  1.0
  Ti  Ti8  1  0.000  0.502  0.000  1.0
  Ti  Ti9  1  0.000  0.502  0.500  1.0
  Ti  Ti10  1  0.500  0.999  0.000  1.0
  Ti  Ti11  1  0.500  0.999  0.500  1.0
  Ti  Ti12  1  0.500  0.501  0.000  1.0
  Ti  Ti13  1  0.500  0.501  0.500  1.0
  Mn  Mn14  1  0.000  0.999  0.000  1.0
  Mn  Mn15  1  0.000  0.999  0.500  1.0
  O  O16  1  0.248  0.997  0.002  1.0
  O  O17  1  0.248  0.997  0.498  1.0
  O  O18  1  0.249  0.503  0.002  1.0
  O  O19  1  0.249  0.503  0.498  1.0
  O  O20  1  0.752  0.997  0.998  1.0
  O  O21  1  0.752  0.997  0.502  1.0
  O  O22  1  0.751  0.503  0.998  1.0
  O  O23  1  0.751  0.503  0.502  1.0
  O  O24  1  0.000  0.248  0.000  1.0
  O  O25  1  0.000  0.248  0.500  1.0
  O  O26  1  0.000  0.752  0.000  1.0
  O  O27  1  0.000  0.752  0.500  1.0
  O  O28  1  0.500  0.249  0.000  1.0
  O  O29  1  0.500  0.249  0.500  1.0
  O  O30  1  0.500  0.750  0.000  1.0
  O  O31  1  0.500  0.750  0.500  1.0
  O  O32  1  0.003  0.997  0.250  1.0
  O  O33  1  0.997  0.997  0.750  1.0
  O  O34  1  0.002  0.503  0.250  1.0
  O  O35  1  0.998  0.503  0.750  1.0
  O  O36  1  0.498  0.997  0.250  1.0
  O  O37  1  0.502  0.997  0.750  1.0
  O  O38  1  0.498  0.503  0.250  1.0
  O  O39  1  0.502  0.503  0.750  1.0
[/CIF]
.