data_CaTi2(CuO4)2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.41
_cell_length_b   8.82
_cell_length_c   12.5
_cell_angle_alpha   90.0
_cell_angle_beta   95.84
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   CaTi2(CuO4)2
_chemical_formula_sum   'Ca4 Ti8 Cu8 O32'
_cell_volume   702.94
_cell_formula_units_Z   4
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  0.42  0.36  0.23  1.0
  Ca  Ca1  1  0.72  0.46  0.21  1.0
  Ca  Ca2  1  0.35  0.95  0.99  1.0
  Ca  Ca3  1  0.78  0.87  0.45  1.0
  Ti  Ti4  1  0.79  0.77  0.32  1.0
  Ti  Ti5  1  0.43  0.46  0.1  1.0
  Ti  Ti6  1  0.39  0.02  0.88  1.0
  Ti  Ti7  1  0.71  0.36  0.34  1.0
  Ti  Ti8  1  0.75  0.8  0.55  1.0
  Ti  Ti9  1  0.38  0.61  0.33  1.0
  Ti  Ti10  1  0.75  0.21  0.1  1.0
  Ti  Ti11  1  0.34  0.05  0.12  1.0
  Cu  Cu12  1  0.47  0.2  0.5  1.0
  Cu  Cu13  1  0.1  0.32  0.83  1.0
  Cu  Cu14  1  0.03  0.5  0.61  1.0
  Cu  Cu15  1  0.67  0.62  0.94  1.0
  Cu  Cu16  1  0.1  0.03  0.28  1.0
  Cu  Cu17  1  0.74  0.91  0.61  1.0
  Cu  Cu18  1  0.03  0.79  0.16  1.0
  Cu  Cu19  1  0.39  0.91  0.83  1.0
  O  O20  1  0.8  0.7  0.5  1.0
  O  O21  1  0.32  0.78  0.65  1.0
  O  O22  1  0.64  0.69  0.56  1.0
  O  O23  1  0.14  0.1  0.66  1.0
  O  O24  1  0.16  0.53  0.72  1.0
  O  O25  1  0.34  0.12  0.93  1.0
  O  O26  1  0.92  0.98  0.58  1.0
  O  O27  1  0.96  0.96  0.78  1.0
  O  O28  1  0.33  0.45  1.0  1.0
  O  O29  1  0.51  0.07  0.76  1.0
  O  O30  1  0.99  0.48  0.89  1.0
  O  O31  1  0.17  0.86  0.66  1.0
  O  O32  1  0.22  0.84  0.86  1.0
  O  O33  1  0.53  0.3  0.95  1.0
  O  O34  1  0.82  0.55  0.49  1.0
  O  O35  1  0.45  0.68  0.27  1.0
  O  O36  1  0.25  0.71  0.27  1.0
  O  O37  1  0.81  0.37  0.44  1.0
  O  O38  1  0.61  0.52  0.49  1.0
  O  O39  1  0.5  0.13  0.88  1.0
  O  O40  1  0.96  0.45  0.43  1.0
  O  O41  1  0.63  0.75  0.68  1.0
  O  O42  1  0.97  0.29  0.71  1.0
  O  O43  1  0.55  0.25  0.36  1.0
  O  O44  1  1.0  0.72  0.78  1.0
  O  O45  1  0.68  0.14  0.17  1.0
  O  O46  1  0.82  0.04  0.79  1.0
  O  O47  1  0.18  0.37  0.01  1.0
  O  O48  1  0.58  0.57  0.08  1.0
  O  O49  1  0.32  0.27  0.95  1.0
  O  O50  1  0.14  0.34  0.54  1.0
  O  O51  1  0.89  0.11  0.17  1.0

data_CaTi2(CuO4)2
_symmetry_space_group_name_H-M   P-1
_cell_length_a   6.41
_cell_length_b   8.82
_cell_length_c   12.5
_cell_angle_alpha   90.0
_cell_angle_beta   95.84
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   2
_chemical_formula_structural   CaTi2(CuO4)2
_chemical_formula_sum   'Ca4 Ti8 Cu8 O32'
_cell_volume   702.94
_cell_formula_units_Z   4
loop_
 _symmetry_equiv_pos_site_id
 _symmetry_equiv_pos_as_xyz
  1  'x, y, z'
  2  '-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  2  0.28  0.54  0.77  1.0
  Ca  Ca1  2  0.35  0.95  0.01  1.0
  Ti  Ti2  2  0.28  0.64  0.9  1.0
  Ti  Ti3  2  0.31  0.2  0.12  1.0
  Ti  Ti4  2  0.32  0.61  0.67  1.0
  Ti  Ti5  2  0.36  0.05  0.88  1.0
  Cu  Cu6  2  0.04  0.62  0.06  1.0
  Cu  Cu7  2  0.04  0.91  0.61  1.0
  Cu  Cu8  2  0.33  0.5  0.61  1.0
  Cu  Cu9  2  0.4  0.79  0.28  1.0
  O  O10  2  0.07  0.69  0.44  1.0
  O  O11  2  0.08  0.93  0.32  1.0
  O  O12  2  0.1  0.12  0.5  1.0
  O  O13  2  0.1  0.45  0.44  1.0
  O  O14  2  0.11  0.96  0.79  1.0
  O  O15  2  0.15  0.43  0.64  1.0
  O  O16  2  0.18  0.3  0.05  1.0
  O  O17  2  0.25  0.86  0.73  1.0
  O  O18  2  0.25  0.37  0.43  1.0
  O  O19  2  0.26  0.04  0.78  1.0
  O  O20  2  0.27  0.71  0.71  1.0
  O  O21  2  0.38  0.27  0.05  1.0
  O  O22  2  0.43  0.72  0.66  1.0
  O  O23  2  0.44  0.66  0.54  1.0
  O  O24  2  0.46  0.89  0.73  1.0
  O  O25  2  0.49  0.84  0.14  1.0

Ca Ca Ca Ca Ti Ti Ti Ti Ti Ti Ti Ti Cu Cu Cu Cu Cu Cu Cu Cu O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O
Ca Ca Ca Ca Ti Ti Ti Ti Ti Ti Ti Ti Cu Cu Cu Cu Cu Cu Cu Cu O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 0 43 o o o 0 5 o o o 0 1 o o o 0 7 o o o 1 5 o o o 1 7 o o o 1 48 o o o 2 25 o + o 2 11 o + + 2 6 o + o 3 8 o o o 3 4 o o o 3 20 o o o 5 28 o o - 5 48 o o o 6 25 o o o 6 19 o - o 6 39 o o o 6 29 o o o 7 43 o o o 7 37 o o o 8 22 o o o 8 17 o o o 8 20 o o o 8 41 o o o 9 35 o o o 9 36 o o o 10 45 o o o 10 51 o o o 12 43 o o o 13 42 - o o 13 30 - o o 14 50 o o o 14 24 o o o 15 48 o o + 16 51 - o o 17 26 o o o 17 41 o o o 18 36 o o o 19 32 o o o 19 29 o + o 20 22 o o o 20 34 o o o 21 31 o o o 21 41 o o o 22 41 o o o 23 26 - - o 23 27 - - o 23 42 - o o 23 31 o - o 24 44 - o o 25 49 o o o 25 39 o o o 27 46 o + o 27 44 o o o 28 47 o o + 29 39 o o o 29 46 o o o 30 47 + o + 31 44 - o o 32 44 - o o 33 49 o o o 34 38 o o o 34 40 o o o 35 36 o o o 37 40 o o o 40 50 + o o 45 51 o o o 47 49 o o - 
CaTi2(CuO4)2 crystallizes in the triclinic P-1 space group. There are two inequivalent Ca sites. In the first Ca site, Ca(1) is bonded in a 2-coordinate geometry to one Ti(2) and one O(16) atom. The Ca(1)-Ti(2) bond length is 1.85 Å. The Ca(1)-O(16) bond length is 2.07 Å. In the second Ca site, Ca(2) is bonded in a distorted rectangular see-saw-like geometry to one Ti(1), one Ti(3), one O(1), and one O(6) atom. The Ca(2)-Ti(1) bond length is 1.85 Å. The Ca(2)-Ti(3) bond length is 1.54 Å. The Ca(2)-O(1) bond length is 1.67 Å. The Ca(2)-O(6) bond length is 2.07 Å. There are four inequivalent Ti sites. In the first Ti site, Ti(1) is bonded in a 2-coordinate geometry to one Ca(2) and one O(13) atom. The Ti(1)-O(13) bond length is 2.34 Å. In the second Ti site, Ti(2) is bonded in a 2-coordinate geometry to one Ca(1), one O(16), and one O(8) atom. The Ti(2)-O(16) bond length is 1.46 Å. The Ti(2)-O(8) bond length is 1.35 Å. In the third Ti site, Ti(3) is bonded in a 3-coordinate geometry to one Ca(2), one Cu(4), one O(1), and one O(3) atom. The Ti(3)-Cu(4) bond length is 1.18 Å. The Ti(3)-O(1) bond length is 1.12 Å. The Ti(3)-O(3) bond length is 1.17 Å. In the fourth Ti site, Ti(4) is bonded in a distorted single-bond geometry to one O(11), one O(13), and one O(14) atom. The Ti(4)-O(11) bond length is 2.41 Å. The Ti(4)-O(13) bond length is 1.16 Å. The Ti(4)-O(14) bond length is 1.43 Å. There are four inequivalent Cu sites. In the first Cu site, Cu(1) is bonded in a distorted bent 120 degrees geometry to one O(10) and one O(16) atom. The Cu(1)-O(10) bond length is 2.53 Å. The Cu(1)-O(16) bond length is 1.91 Å. In the second Cu site, Cu(2) is bonded in a 4-coordinate geometry to one O(10), one O(12), and two equivalent O(5) atoms. The Cu(2)-O(10) bond length is 1.77 Å. The Cu(2)-O(12) bond length is 2.02 Å. There is one shorter (1.59 Å) and one longer (2.28 Å) Cu(2)-O(5) bond length. In the third Cu site, Cu(3) is bonded in a distorted single-bond geometry to one O(14) atom. The Cu(3)-O(14) bond length is 1.99 Å. In the fourth Cu site, Cu(4) is bonded in a 3-coordinate geometry to one Ti(3), one O(2), one O(6), one O(7), and one O(9) atom. The Cu(4)-O(2) bond length is 2.53 Å. The Cu(4)-O(6) bond length is 1.39 Å. The Cu(4)-O(7) bond length is 2.49 Å. The Cu(4)-O(9) bond length is 1.77 Å. There are sixteen inequivalent O sites. In the first O site, O(1) is bonded in a distorted single-bond geometry to one Ca(2), one Ti(3), and one O(12) atom. The O(1)-O(12) bond length is 1.36 Å. In the second O site, O(2) is bonded in a 3-coordinate geometry to one Cu(4), one O(7), and one O(9) atom. The O(2)-O(7) bond length is 1.18 Å. The O(2)-O(9) bond length is 1.99 Å. In the third O site, O(3) is bonded in a single-bond geometry to one Ti(3) atom. In the fourth O site, O(4) is bonded in a distorted single-bond geometry to one O(6) atom. The O(4)-O(6) bond length is 1.94 Å. In the fifth O site, O(5) is bonded in a distorted single-bond geometry to two equivalent Cu(2) atoms. In the sixth O site, O(6) is bonded in a distorted single-bond geometry to one Ca(2), one Cu(4), and one O(4) atom. In the seventh O site, O(7) is bonded in a 2-coordinate geometry to one Cu(4) and one O(2) atom. In the eighth O site, O(8) is bonded in a distorted single-bond geometry to one Ti(2) and one O(15) atom. The O(8)-O(15) bond length is 1.18 Å. In the ninth O site, O(9) is bonded in a 1-coordinate geometry to one Cu(4) and one O(2) atom. In the tenth O site, O(10) is bonded in a distorted bent 150 degrees geometry to one Cu(1) and one Cu(2) atom. In the eleventh O site, O(11) is bonded in a distorted bent 120 degrees geometry to one Ti(4) and one O(12) atom. The O(11)-O(12) bond length is 1.34 Å. In the twelfth O site, O(12) is bonded in a 4-coordinate geometry to one Cu(2), one O(1), one O(11), and one O(15) atom. The O(12)-O(15) bond length is 1.51 Å. In the thirteenth O site, O(13) is bonded in a distorted single-bond geometry to one Ti(1) and one Ti(4) atom. In the fourteenth O site, O(14) is bonded in a 2-coordinate geometry to one Ti(4) and one Cu(3) atom. In the fifteenth O site, O(15) is bonded in a 1-coordinate geometry to one O(12) and one O(8) atom. In the sixteenth O site, O(16) is bonded in a 3-coordinate geometry to one Ca(1), one Ti(2), and one Cu(1) atom.