The material structure described by CaLa2Ti2Mn2O12 is Orthorhombic Perovskite-derived structured and crystallizes in the triclinic P1 space group. Ca(1) is bonded in a 8-coordinate geometry to one O(12), one O(2), one O(3), one O(4), one O(5), one O(7), one O(8), and one O(9) atom. There are two inequivalent La sites. In the first La site, La(1) is bonded in a 12-coordinate geometry to one O(10), one O(11), one O(2), one O(3), one O(4), one O(5), one O(8), one O(9), two equivalent O(12), and two equivalent O(7) atoms. In the second La site, La(2) is bonded in a 12-coordinate geometry to one O(10), one O(11), one O(2), one O(3), one O(4), one O(5), one O(8), one O(9), two equivalent O(1), and two equivalent O(6) atoms. There are two inequivalent Ti sites. In the first Ti site, Ti(1) is bonded to one O(1), one O(11), one O(12), one O(2), one O(4), and one O(9) atom to form TiO6 octahedra that share corners with two equivalent Mn(1)O6 octahedra and corners with four equivalent Mn(2)O6 octahedra. The corner-sharing octahedral tilt angles range from 13-22°. In the second Ti site, Ti(2) is bonded to one O(10), one O(3), one O(5), one O(6), one O(7), and one O(8) atom to form TiO6 octahedra that share corners with two equivalent Mn(2)O6 octahedra and corners with four equivalent Mn(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 11-24°. There are two inequivalent Mn sites. In the first Mn site, Mn(1) is bonded to one O(1), one O(10), one O(12), one O(3), one O(5), and one O(8) atom to form MnO6 octahedra that share corners with two equivalent Ti(1)O6 octahedra and corners with four equivalent Ti(2)O6 octahedra. The corner-sharing octahedral tilt angles range from 11-24°. In the second Mn site, Mn(2) is bonded to one O(11), one O(2), one O(4), one O(6), one O(7), and one O(9) atom to form MnO6 octahedra that share corners with two equivalent Ti(2)O6 octahedra and corners with four equivalent Ti(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 13-22°. There are twelve inequivalent O sites. In the first O site, O(1) is bonded in a 3-coordinate geometry to two equivalent La(2), one Ti(1), and one Mn(1) atom. In the second O site, O(2) is bonded in a 4-coordinate geometry to one Ca(1), one La(1), one La(2), one Ti(1), and one Mn(2) atom. In the third O site, O(3) is bonded in a 4-coordinate geometry to one Ca(1), one La(1), one La(2), one Ti(2), and one Mn(1) atom. In the fourth O site, O(4) is bonded in a 5-coordinate geometry to one Ca(1), one La(1), one La(2), one Ti(1), and one Mn(2) atom. In the fifth O site, O(5) is bonded in a 5-coordinate geometry to one Ca(1), one La(1), one La(2), one Ti(2), and one Mn(1) atom. In the sixth O site, O(6) is bonded in a 2-coordinate geometry to two equivalent La(2), one Ti(2), and one Mn(2) atom. In the seventh O site, O(7) is bonded in a 4-coordinate geometry to one Ca(1), two equivalent La(1), one Ti(2), and one Mn(2) atom. In the eighth O site, O(8) is bonded in a 4-coordinate geometry to one Ca(1), one La(1), one La(2), one Ti(2), and one Mn(1) atom. In the ninth O site, O(9) is bonded in a 4-coordinate geometry to one Ca(1), one La(1), one La(2), one Ti(1), and one Mn(2) atom. In the tenth O site, O(10) is bonded in a distorted linear geometry to one La(1), one La(2), one Ti(2), and one Mn(1) atom. In the eleventh O site, O(11) is bonded in a 2-coordinate geometry to one La(1), one La(2), one Ti(1), and one Mn(2) atom. In the twelfth O site, O(12) is bonded in a 4-coordinate geometry to one Ca(1), two equivalent La(1), one Ti(1), and one Mn(1) atom. is represented by the CIF file [CIF]
data_CaLa2Ti2Mn2O12
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.424
_cell_length_b   5.436
_cell_length_c   7.717
_cell_angle_alpha   89.873
_cell_angle_beta   89.945
_cell_angle_gamma   89.545
_symmetry_Int_Tables_number   1
_cell_volume   227.535
_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  0.499  0.471  0.749  1.0
  La  La1  1  0.006  0.974  0.750  1.0
  La  La2  1  0.506  0.520  0.250  1.0
  Mn  Mn3  1  0.001  0.496  0.501  1.0
  Mn  Mn4  1  0.502  0.998  0.999  1.0
  O  O5  1  0.053  0.487  0.253  1.0
  O  O6  1  0.233  0.227  0.961  1.0
  O  O7  1  0.228  0.231  0.541  1.0
  O  O8  1  0.285  0.720  0.968  1.0
  O  O9  1  0.276  0.716  0.533  1.0
  O  O10  1  0.450  0.999  0.247  1.0
  O  O11  1  0.557  0.004  0.755  1.0
  O  O12  1  0.716  0.288  0.484  1.0
  O  O13  1  0.712  0.281  0.017  1.0
  O  O14  1  0.770  0.768  0.476  1.0
  O  O15  1  0.768  0.769  0.025  1.0
  O  O16  1  0.942  0.510  0.745  1.0
  Ti  Ti17  1  0.000  0.491  0.013  1.0
  Ti  Ti18  1  0.505  0.002  0.485  1.0
[/CIF]
.
The material structure described by CaLa2Ti2Mn2O12 is Orthorhombic Perovskite-derived structured and crystallizes in the triclinic P1 space group. Ca(1) is bonded in a 8-coordinate geometry to one O(12), one O(2), one O(3), one O(4), one O(5), one O(7), one O(8), and one O(9) atom. There are two inequivalent La sites. In the first La site, La(1) is bonded in a 12-coordinate geometry to one O(10), one O(11), one O(2), one O(3), one O(4), one O(5), one O(8), one O(9), two equivalent O(12), and two equivalent O(7) atoms. In the second La site, La(2) is bonded in a 12-coordinate geometry to one O(10), one O(11), one O(2), one O(3), one O(4), one O(5), one O(8), one O(9), two equivalent O(1), and two equivalent O(6) atoms. There are two inequivalent Ti sites. In the first Ti site, Ti(1) is bonded to one O(1), one O(11), one O(12), one O(2), one O(4), and one O(9) atom to form TiO6 octahedra that share corners with two equivalent Mn(1)O6 octahedra and corners with four equivalent Mn(2)O6 octahedra. The corner-sharing octahedral tilt angles range from 13-22°. In the second Ti site, Ti(2) is bonded to one O(10), one O(3), one O(5), one O(6), one O(7), and one O(8) atom to form TiO6 octahedra that share corners with two equivalent Mn(2)O6 octahedra and corners with four equivalent Mn(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 11-24°. There are two inequivalent Mn sites. In the first Mn site, Mn(1) is bonded to one O(1), one O(10), one O(12), one O(3), one O(5), and one O(8) atom to form MnO6 octahedra that share corners with two equivalent Ti(1)O6 octahedra and corners with four equivalent Ti(2)O6 octahedra. The corner-sharing octahedral tilt angles range from 11-24°. In the second Mn site, Mn(2) is bonded to one O(11), one O(2), one O(4), one O(6), one O(7), and one O(9) atom to form MnO6 octahedra that share corners with two equivalent Ti(2)O6 octahedra and corners with four equivalent Ti(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 13-22°. There are twelve inequivalent O sites. In the first O site, O(1) is bonded in a 3-coordinate geometry to two equivalent La(2), one Ti(1), and one Mn(1) atom. In the second O site, O(2) is bonded in a 4-coordinate geometry to one Ca(1), one La(1), one La(2), one Ti(1), and one Mn(2) atom. In the third O site, O(3) is bonded in a 4-coordinate geometry to one Ca(1), one La(1), one La(2), one Ti(2), and one Mn(1) atom. In the fourth O site, O(4) is bonded in a 5-coordinate geometry to one Ca(1), one La(1), one La(2), one Ti(1), and one Mn(2) atom. In the fifth O site, O(5) is bonded in a 5-coordinate geometry to one Ca(1), one La(1), one La(2), one Ti(2), and one Mn(1) atom. In the sixth O site, O(6) is bonded in a 2-coordinate geometry to two equivalent La(2), one Ti(2), and one Mn(2) atom. In the seventh O site, O(7) is bonded in a 4-coordinate geometry to one Ca(1), two equivalent La(1), one Ti(2), and one Mn(2) atom. In the eighth O site, O(8) is bonded in a 4-coordinate geometry to one Ca(1), one La(1), one La(2), one Ti(2), and one Mn(1) atom. In the ninth O site, O(9) is bonded in a 4-coordinate geometry to one Ca(1), one La(1), one La(2), one Ti(1), and one Mn(2) atom. In the tenth O site, O(10) is bonded in a distorted linear geometry to one La(1), one La(2), one Ti(2), and one Mn(1) atom. In the eleventh O site, O(11) is bonded in a 2-coordinate geometry to one La(1), one La(2), one Ti(1), and one Mn(2) atom. In the twelfth O site, O(12) is bonded in a 4-coordinate geometry to one Ca(1), two equivalent La(1), one Ti(1), and one Mn(1) atom. is represented by the CIF file [CIF]
data_CaLa2Ti2Mn2O12
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.424
_cell_length_b   5.436
_cell_length_c   7.717
_cell_angle_alpha   89.873
_cell_angle_beta   89.945
_cell_angle_gamma   89.545
_symmetry_Int_Tables_number   1
_cell_volume   227.535
_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  0.499  0.471  0.749  1.0
  La  La1  1  0.006  0.974  0.750  1.0
  La  La2  1  0.506  0.520  0.250  1.0
  Mn  Mn3  1  0.001  0.496  0.501  1.0
  Mn  Mn4  1  0.502  0.998  0.999  1.0
  O  O5  1  0.053  0.487  0.253  1.0
  O  O6  1  0.233  0.227  0.961  1.0
  O  O7  1  0.228  0.231  0.541  1.0
  O  O8  1  0.285  0.720  0.968  1.0
  O  O9  1  0.276  0.716  0.533  1.0
  O  O10  1  0.450  0.999  0.247  1.0
  O  O11  1  0.557  0.004  0.755  1.0
  O  O12  1  0.716  0.288  0.484  1.0
  O  O13  1  0.712  0.281  0.017  1.0
  O  O14  1  0.770  0.768  0.476  1.0
  O  O15  1  0.768  0.769  0.025  1.0
  O  O16  1  0.942  0.510  0.745  1.0
  Ti  Ti17  1  0.000  0.491  0.013  1.0
  Ti  Ti18  1  0.505  0.002  0.485  1.0
[/CIF]
.