data_Ca2TiAlO5
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   8.25
_cell_length_b   8.25
_cell_length_c   8.25
_cell_angle_alpha   57.09
_cell_angle_beta   139.45
_cell_angle_gamma   141.58
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Ca2TiAlO5
_chemical_formula_sum   'Ca4 Ti2 Al2 O10'
_cell_volume   225.16
_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  0.65  0.19  0.66  1.0
  Ca  Ca1  1  0.6  0.19  0.66  1.0
  Ca  Ca2  1  0.6  0.67  0.95  1.0
  Ca  Ca3  1  0.65  0.67  0.95  1.0
  Ti  Ti4  1  0.25  0.0  0.01  1.0
  Ti  Ti5  1  0.0  0.0  0.01  1.0
  Al  Al6  1  0.87  0.44  0.79  1.0
  Al  Al7  1  0.38  0.42  0.51  1.0
  O  O8  1  0.62  0.71  0.73  1.0
  O  O9  1  0.62  0.15  0.44  1.0
  O  O10  1  0.11  0.41  0.15  1.0
  O  O11  1  0.14  0.45  0.87  1.0
  O  O12  1  0.11  0.45  0.87  1.0
  O  O13  1  0.14  0.41  0.15  1.0
  O  O14  1  0.44  0.47  0.34  1.0
  O  O15  1  0.81  0.39  0.05  1.0
  O  O16  1  0.81  0.47  0.34  1.0
  O  O17  1  0.19  0.25  0.34  1.0

data_Ca2TiAlO5
_symmetry_space_group_name_H-M   P1
_cell_length_a   5.43
_cell_length_b   5.72
_cell_length_c   8.25
_cell_angle_alpha   110.28
_cell_angle_beta   109.21
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Ca2TiAlO5
_chemical_formula_sum   'Ca4 Ti2 Al2 O10'
_cell_volume   225.16
_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  0.66  0.93  0.99  1.0
  Ca  Ca1  1  0.7  0.98  0.03  1.0
  Ca  Ca2  1  0.94  0.41  0.75  1.0
  Ca  Ca3  1  0.99  0.46  0.8  1.0
  Ti  Ti4  1  0.24  0.25  0.24  1.0
  Ti  Ti5  1  0.99  0.0  0.99  1.0
  Al  Al6  1  0.08  0.44  0.64  1.0
  Al  Al7  1  0.87  0.95  0.45  1.0
  O  O8  1  0.1  0.97  0.63  1.0
  O  O9  1  0.18  0.48  0.04  1.0
  O  O10  1  0.24  0.67  0.8  1.0
  O  O11  1  0.27  0.69  0.82  1.0
  O  O12  1  0.48  0.35  0.01  1.0
  O  O13  1  0.76  0.42  0.37  1.0
  O  O14  1  0.85  0.93  0.6  1.0
  O  O15  1  0.9  0.91  0.18  1.0
  O  O16  1  0.96  0.7  0.55  1.0
  O  O17  1  0.98  0.72  0.57  1.0

Ca Ca Ca Ca Ti Ti Al Al O O O O O O O O O O
Ca2TiAlO5 crystallizes in the triclinic P1 space group. There are four inequivalent Ca sites. In the first Ca site, Ca(1) is bonded in a 3-coordinate geometry to one Ca(2), one Ti(2), one O(2), and one O(5) atom. The Ca(1)-Ca(2) bond length is 0.39 Å. The Ca(1)-Ti(2) bond length is 2.96 Å. The Ca(1)-O(2) bond length is 1.90 Å. The Ca(1)-O(5) bond length is 1.84 Å. In the second Ca site, Ca(2) is bonded in a distorted water-like geometry to one Ca(1) and one Al(1) atom. The Ca(2)-Al(1) bond length is 1.38 Å. In the third Ca site, Ca(3) is bonded in a distorted bent 150 degrees geometry to one Ca(4), one Ti(2), one O(4), and one O(9) atom. The Ca(3)-Ca(4) bond length is 0.39 Å. The Ca(3)-Ti(2) bond length is 1.85 Å. The Ca(3)-O(4) bond length is 2.26 Å. The Ca(3)-O(9) bond length is 2.53 Å. In the fourth Ca site, Ca(4) is bonded in a 2-coordinate geometry to one Ca(3), one Ti(2), one O(1), one O(8), and one O(9) atom. The Ca(4)-Ti(2) bond length is 1.73 Å. The Ca(4)-O(1) bond length is 1.52 Å. The Ca(4)-O(8) bond length is 2.93 Å. The Ca(4)-O(9) bond length is 2.46 Å. There are two inequivalent Ti sites. In the first Ti site, Ti(1) is bonded in a 5-coordinate geometry to one Ti(2), one O(1), one O(2), one O(8), and one O(9) atom. The Ti(1)-Ti(2) bond length is 2.06 Å. The Ti(1)-O(1) bond length is 2.49 Å. The Ti(1)-O(2) bond length is 2.38 Å. The Ti(1)-O(8) bond length is 2.73 Å. The Ti(1)-O(9) bond length is 2.80 Å. In the second Ti site, Ti(2) is bonded in a 8-coordinate geometry to one Ca(1), one Ca(3), one Ca(4), one Ti(1), one O(1), one O(10), one O(2), and one O(4) atom. The Ti(2)-O(1) bond length is 2.05 Å. The Ti(2)-O(10) bond length is 2.94 Å. The Ti(2)-O(2) bond length is 2.78 Å. The Ti(2)-O(4) bond length is 2.67 Å. There are two inequivalent Al sites. In the first Al site, Al(1) is bonded in a distorted L-shaped geometry to one Ca(2), one O(5), and one O(8) atom. The Al(1)-O(5) bond length is 1.49 Å. The Al(1)-O(8) bond length is 2.33 Å. In the second Al site, Al(2) is bonded in a 4-coordinate geometry to one O(1), one O(10), one O(3), and one O(7) atom. The Al(2)-O(1) bond length is 2.15 Å. The Al(2)-O(10) bond length is 1.33 Å. The Al(2)-O(3) bond length is 1.89 Å. The Al(2)-O(7) bond length is 1.62 Å. There are ten inequivalent O sites. In the first O site, O(1) is bonded in a 1-coordinate geometry to one Ca(4), one Ti(1), one Ti(2), and one Al(2) atom. In the second O site, O(2) is bonded in a 1-coordinate geometry to one Ca(1), one Ti(1), one Ti(2), and one O(9) atom. The O(2)-O(9) bond length is 1.81 Å. In the third O site, O(3) is bonded in a single-bond geometry to one Al(2), one O(6), and one O(8) atom. The O(3)-O(6) bond length is 0.18 Å. The O(3)-O(8) bond length is 1.81 Å. In the fourth O site, O(4) is bonded in a 2-coordinate geometry to one Ca(3), one Ti(2), and one O(5) atom. The O(4)-O(5) bond length is 0.18 Å. In the fifth O site, O(5) is bonded in a 3-coordinate geometry to one Ca(1), one Al(1), and one O(4) atom. In the sixth O site, O(6) is bonded in a single-bond geometry to one O(3) atom. In the seventh O site, O(7) is bonded in a 2-coordinate geometry to one Al(2) and one O(10) atom. The O(7)-O(10) bond length is 1.29 Å. In the eighth O site, O(8) is bonded in a 4-coordinate geometry to one Ca(4), one Ti(1), one Al(1), and one O(3) atom. In the ninth O site, O(9) is bonded in a 4-coordinate geometry to one Ca(3), one Ca(4), one Ti(1), and one O(2) atom. In the tenth O site, O(10) is bonded in a distorted single-bond geometry to one Ti(2), one Al(2), and one O(7) atom.