The material described by CaLaFeTiO6 is Orthorhombic Perovskite-derived structured and crystallizes in the monoclinic Pc space group. Ca(1) is bonded in a 8-coordinate geometry to one O(1), one O(2), one O(3), one O(4), two equivalent O(5), and two equivalent O(6) atoms. La(1) is bonded in a 8-coordinate geometry to one O(1), one O(4), one O(5), one O(6), two equivalent O(2), and two equivalent O(3) atoms. Ti(1) is bonded to one O(1), one O(2), one O(3), one O(4), one O(5), and one O(6) atom to form TiO6 octahedra that share corners with six equivalent Fe(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 24-27°. Fe(1) is bonded to one O(1), one O(2), one O(3), one O(4), one O(5), and one O(6) atom to form FeO6 octahedra that share corners with six equivalent Ti(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 24-27°. There are six inequivalent O sites. In the first O site, O(1) is bonded in a 4-coordinate geometry to one Ca(1), one La(1), one Ti(1), and one Fe(1) atom. In the second O site, O(2) is bonded in a 5-coordinate geometry to one Ca(1), two equivalent La(1), one Ti(1), and one Fe(1) atom. In the third O site, O(3) is bonded in a 5-coordinate geometry to one Ca(1), two equivalent La(1), one Ti(1), and one Fe(1) atom. In the fourth O site, O(4) is bonded in a 4-coordinate geometry to one Ca(1), one La(1), one Ti(1), and one Fe(1) atom. In the fifth O site, O(5) is bonded in a 5-coordinate geometry to two equivalent Ca(1), one La(1), one Ti(1), and one Fe(1) atom. In the sixth O site, O(6) is bonded in a 5-coordinate geometry to two equivalent Ca(1), one La(1), one Ti(1), and one Fe(1) atom. is represented by the CIF card [CIF]
data_CaLaTiFeO6
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.507
_cell_length_b   5.578
_cell_length_c   7.816
_cell_angle_alpha   90.000
_cell_angle_beta   89.968
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   240.125
_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
  Ca  Ca0  1  0.489  0.543  0.250  1.0
  Ca  Ca1  1  0.989  0.957  0.750  1.0
  Fe  Fe2  1  0.000  0.500  0.000  1.0
  Fe  Fe3  1  0.500  0.000  0.500  1.0
  La  La4  1  0.007  0.034  0.249  1.0
  La  La5  1  0.508  0.466  0.749  1.0
  O  O6  1  0.416  0.019  0.754  1.0
  O  O7  1  0.916  0.481  0.254  1.0
  O  O8  1  0.785  0.207  0.957  1.0
  O  O9  1  0.285  0.293  0.457  1.0
  O  O10  1  0.794  0.216  0.545  1.0
  O  O11  1  0.294  0.284  0.045  1.0
  O  O12  1  0.077  0.522  0.747  1.0
  O  O13  1  0.577  0.978  0.247  1.0
  O  O14  1  0.719  0.712  0.541  1.0
  O  O15  1  0.219  0.788  0.041  1.0
  O  O16  1  0.712  0.717  0.958  1.0
  O  O17  1  0.212  0.783  0.458  1.0
  Ti  Ti18  1  0.000  0.501  0.498  1.0
  Ti  Ti19  1  0.500  0.999  0.998  1.0
[/CIF]
.
The material described by CaLaFeTiO6 is Orthorhombic Perovskite-derived structured and crystallizes in the monoclinic Pc space group. Ca(1) is bonded in a 8-coordinate geometry to one O(1), one O(2), one O(3), one O(4), two equivalent O(5), and two equivalent O(6) atoms. La(1) is bonded in a 8-coordinate geometry to one O(1), one O(4), one O(5), one O(6), two equivalent O(2), and two equivalent O(3) atoms. Ti(1) is bonded to one O(1), one O(2), one O(3), one O(4), one O(5), and one O(6) atom to form TiO6 octahedra that share corners with six equivalent Fe(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 24-27°. Fe(1) is bonded to one O(1), one O(2), one O(3), one O(4), one O(5), and one O(6) atom to form FeO6 octahedra that share corners with six equivalent Ti(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 24-27°. There are six inequivalent O sites. In the first O site, O(1) is bonded in a 4-coordinate geometry to one Ca(1), one La(1), one Ti(1), and one Fe(1) atom. In the second O site, O(2) is bonded in a 5-coordinate geometry to one Ca(1), two equivalent La(1), one Ti(1), and one Fe(1) atom. In the third O site, O(3) is bonded in a 5-coordinate geometry to one Ca(1), two equivalent La(1), one Ti(1), and one Fe(1) atom. In the fourth O site, O(4) is bonded in a 4-coordinate geometry to one Ca(1), one La(1), one Ti(1), and one Fe(1) atom. In the fifth O site, O(5) is bonded in a 5-coordinate geometry to two equivalent Ca(1), one La(1), one Ti(1), and one Fe(1) atom. In the sixth O site, O(6) is bonded in a 5-coordinate geometry to two equivalent Ca(1), one La(1), one Ti(1), and one Fe(1) atom. is represented by the CIF card [CIF]
data_CaLaTiFeO6
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.507
_cell_length_b   5.578
_cell_length_c   7.816
_cell_angle_alpha   90.000
_cell_angle_beta   89.968
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   240.125
_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
  Ca  Ca0  1  0.489  0.543  0.250  1.0
  Ca  Ca1  1  0.989  0.957  0.750  1.0
  Fe  Fe2  1  0.000  0.500  0.000  1.0
  Fe  Fe3  1  0.500  0.000  0.500  1.0
  La  La4  1  0.007  0.034  0.249  1.0
  La  La5  1  0.508  0.466  0.749  1.0
  O  O6  1  0.416  0.019  0.754  1.0
  O  O7  1  0.916  0.481  0.254  1.0
  O  O8  1  0.785  0.207  0.957  1.0
  O  O9  1  0.285  0.293  0.457  1.0
  O  O10  1  0.794  0.216  0.545  1.0
  O  O11  1  0.294  0.284  0.045  1.0
  O  O12  1  0.077  0.522  0.747  1.0
  O  O13  1  0.577  0.978  0.247  1.0
  O  O14  1  0.719  0.712  0.541  1.0
  O  O15  1  0.219  0.788  0.041  1.0
  O  O16  1  0.712  0.717  0.958  1.0
  O  O17  1  0.212  0.783  0.458  1.0
  Ti  Ti18  1  0.000  0.501  0.498  1.0
  Ti  Ti19  1  0.500  0.999  0.998  1.0
[/CIF]
.