The material structure described by LaCaAl3O7 crystallizes in the orthorhombic Cmm2 space group. Ca(1) is bonded in a 8-coordinate geometry to one O(1), one O(5), two equivalent O(2), two equivalent O(3), and two equivalent O(4) atoms. La(1) is bonded in a 8-coordinate geometry to one O(2), one O(6), two equivalent O(1), two equivalent O(3), and two equivalent O(4) atoms. There are three inequivalent Al sites. In the first Al site, Al(1) is bonded to one O(1), one O(6), and two equivalent O(3) atoms to form corner-sharing AlO4 tetrahedra. In the second Al site, Al(2) is bonded to one O(2), one O(5), and two equivalent O(4) atoms to form corner-sharing AlO4 tetrahedra. In the third Al site, Al(3) is bonded to two equivalent O(3) and two equivalent O(4) atoms to form corner-sharing AlO4 tetrahedra. There are six inequivalent O sites. In the first O site, O(5) is bonded to two equivalent Ca(1) and two equivalent Al(2) atoms to form distorted OCa2Al2 tetrahedra that share corners with two equivalent O(2)Ca2LaAl tetrahedra, corners with two equivalent O(1)CaLa2Al tetrahedra, and edges with two equivalent O(2)Ca2LaAl tetrahedra. In the second O site, O(6) is bonded to two equivalent La(1) and two equivalent Al(1) atoms to form distorted OLa2Al2 tetrahedra that share corners with two equivalent O(2)Ca2LaAl tetrahedra, corners with two equivalent O(1)CaLa2Al tetrahedra, and edges with two equivalent O(1)CaLa2Al tetrahedra. In the third O site, O(1) is bonded to one Ca(1), two equivalent La(1), and one Al(1) atom to form distorted OCaLa2Al tetrahedra that share  a cornercorner with one O(5)Ca2Al2 tetrahedra,  a cornercorner with one O(6)La2Al2 tetrahedra, corners with four equivalent O(2)Ca2LaAl tetrahedra,  an edgeedge with one O(1)CaLa2Al tetrahedra, and  an edgeedge with one O(6)La2Al2 tetrahedra. In the fourth O site, O(2) is bonded to two equivalent Ca(1), one La(1), and one Al(2) atom to form distorted OCa2LaAl tetrahedra that share  a cornercorner with one O(5)Ca2Al2 tetrahedra,  a cornercorner with one O(6)La2Al2 tetrahedra, corners with four equivalent O(1)CaLa2Al tetrahedra,  an edgeedge with one O(5)Ca2Al2 tetrahedra, and  an edgeedge with one O(2)Ca2LaAl tetrahedra. In the fifth O site, O(3) is bonded in a 4-coordinate geometry to one Ca(1), one La(1), one Al(1), and one Al(3) atom. In the sixth O site, O(4) is bonded in a 2-coordinate geometry to one Ca(1), one La(1), one Al(2), and one Al(3) atom. is represented by the CIF card [CIF]
data_CaLaAl3O7
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.860
_cell_length_b   7.860
_cell_length_c   5.195
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   91.274
_symmetry_Int_Tables_number   1
_cell_volume   320.846
_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  0.660  0.660  0.485  1.0
  Ca  Ca1  1  0.340  0.340  0.485  1.0
  La  La2  1  0.835  0.165  0.508  1.0
  La  La3  1  0.165  0.835  0.508  1.0
  Al  Al4  1  0.853  0.853  0.041  1.0
  Al  Al5  1  0.640  0.360  0.958  1.0
  Al  Al6  1  0.147  0.147  0.041  1.0
  Al  Al7  1  0.360  0.640  0.958  1.0
  Al  Al8  1  0.500  0.000  0.005  1.0
  Al  Al9  1  0.000  0.500  0.005  1.0
  O  O10  1  0.861  0.861  0.705  1.0
  O  O11  1  0.643  0.357  0.293  1.0
  O  O12  1  0.139  0.139  0.705  1.0
  O  O13  1  0.357  0.643  0.293  1.0
  O  O14  1  0.663  0.913  0.197  1.0
  O  O15  1  0.838  0.410  0.807  1.0
  O  O16  1  0.337  0.087  0.197  1.0
  O  O17  1  0.162  0.590  0.807  1.0
  O  O18  1  0.410  0.838  0.807  1.0
  O  O19  1  0.087  0.337  0.197  1.0
  O  O20  1  0.590  0.162  0.807  1.0
  O  O21  1  0.913  0.663  0.197  1.0
  O  O22  1  0.500  0.500  0.809  1.0
  O  O23  1  0.000  0.000  0.183  1.0
[/CIF]
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The material structure described by LaCaAl3O7 crystallizes in the orthorhombic Cmm2 space group. Ca(1) is bonded in a 8-coordinate geometry to one O(1), one O(5), two equivalent O(2), two equivalent O(3), and two equivalent O(4) atoms. La(1) is bonded in a 8-coordinate geometry to one O(2), one O(6), two equivalent O(1), two equivalent O(3), and two equivalent O(4) atoms. There are three inequivalent Al sites. In the first Al site, Al(1) is bonded to one O(1), one O(6), and two equivalent O(3) atoms to form corner-sharing AlO4 tetrahedra. In the second Al site, Al(2) is bonded to one O(2), one O(5), and two equivalent O(4) atoms to form corner-sharing AlO4 tetrahedra. In the third Al site, Al(3) is bonded to two equivalent O(3) and two equivalent O(4) atoms to form corner-sharing AlO4 tetrahedra. There are six inequivalent O sites. In the first O site, O(5) is bonded to two equivalent Ca(1) and two equivalent Al(2) atoms to form distorted OCa2Al2 tetrahedra that share corners with two equivalent O(2)Ca2LaAl tetrahedra, corners with two equivalent O(1)CaLa2Al tetrahedra, and edges with two equivalent O(2)Ca2LaAl tetrahedra. In the second O site, O(6) is bonded to two equivalent La(1) and two equivalent Al(1) atoms to form distorted OLa2Al2 tetrahedra that share corners with two equivalent O(2)Ca2LaAl tetrahedra, corners with two equivalent O(1)CaLa2Al tetrahedra, and edges with two equivalent O(1)CaLa2Al tetrahedra. In the third O site, O(1) is bonded to one Ca(1), two equivalent La(1), and one Al(1) atom to form distorted OCaLa2Al tetrahedra that share  a cornercorner with one O(5)Ca2Al2 tetrahedra,  a cornercorner with one O(6)La2Al2 tetrahedra, corners with four equivalent O(2)Ca2LaAl tetrahedra,  an edgeedge with one O(1)CaLa2Al tetrahedra, and  an edgeedge with one O(6)La2Al2 tetrahedra. In the fourth O site, O(2) is bonded to two equivalent Ca(1), one La(1), and one Al(2) atom to form distorted OCa2LaAl tetrahedra that share  a cornercorner with one O(5)Ca2Al2 tetrahedra,  a cornercorner with one O(6)La2Al2 tetrahedra, corners with four equivalent O(1)CaLa2Al tetrahedra,  an edgeedge with one O(5)Ca2Al2 tetrahedra, and  an edgeedge with one O(2)Ca2LaAl tetrahedra. In the fifth O site, O(3) is bonded in a 4-coordinate geometry to one Ca(1), one La(1), one Al(1), and one Al(3) atom. In the sixth O site, O(4) is bonded in a 2-coordinate geometry to one Ca(1), one La(1), one Al(2), and one Al(3) atom. is represented by the CIF card [CIF]
data_CaLaAl3O7
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.860
_cell_length_b   7.860
_cell_length_c   5.195
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   91.274
_symmetry_Int_Tables_number   1
_cell_volume   320.846
_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  0.660  0.660  0.485  1.0
  Ca  Ca1  1  0.340  0.340  0.485  1.0
  La  La2  1  0.835  0.165  0.508  1.0
  La  La3  1  0.165  0.835  0.508  1.0
  Al  Al4  1  0.853  0.853  0.041  1.0
  Al  Al5  1  0.640  0.360  0.958  1.0
  Al  Al6  1  0.147  0.147  0.041  1.0
  Al  Al7  1  0.360  0.640  0.958  1.0
  Al  Al8  1  0.500  0.000  0.005  1.0
  Al  Al9  1  0.000  0.500  0.005  1.0
  O  O10  1  0.861  0.861  0.705  1.0
  O  O11  1  0.643  0.357  0.293  1.0
  O  O12  1  0.139  0.139  0.705  1.0
  O  O13  1  0.357  0.643  0.293  1.0
  O  O14  1  0.663  0.913  0.197  1.0
  O  O15  1  0.838  0.410  0.807  1.0
  O  O16  1  0.337  0.087  0.197  1.0
  O  O17  1  0.162  0.590  0.807  1.0
  O  O18  1  0.410  0.838  0.807  1.0
  O  O19  1  0.087  0.337  0.197  1.0
  O  O20  1  0.590  0.162  0.807  1.0
  O  O21  1  0.913  0.663  0.197  1.0
  O  O22  1  0.500  0.500  0.809  1.0
  O  O23  1  0.000  0.000  0.183  1.0
[/CIF]
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