data_Ca2TiMnO6
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.37
_cell_length_b   5.43
_cell_length_c   9.32
_cell_angle_alpha   90.0
_cell_angle_beta   125.12
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Ca2TiMnO6
_chemical_formula_sum   'Ca4 Ti2 Mn2 O12'
_cell_volume   222.25
_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  0.36  0.21  0.72  1.0
  Ca  Ca1  1  0.97  0.93  0.71  1.0
  Ca  Ca2  1  0.65  0.22  0.9  1.0
  Ca  Ca3  1  0.04  0.5  0.91  1.0
  Ti  Ti4  1  0.0  0.0  0.0  1.0
  Ti  Ti5  1  0.32  0.72  0.81  1.0
  Mn  Mn6  1  0.0  0.0  0.81  1.0
  Mn  Mn7  1  0.68  0.72  0.0  1.0
  O  O8  1  0.86  0.58  0.33  1.0
  O  O9  1  0.47  0.3  0.1  1.0
  O  O10  1  0.15  0.85  0.29  1.0
  O  O11  1  0.54  0.14  0.52  1.0
  O  O12  1  0.12  0.88  0.53  1.0
  O  O13  1  0.57  0.16  0.28  1.0
  O  O14  1  0.89  0.56  0.09  1.0
  O  O15  1  0.44  0.27  0.34  1.0
  O  O16  1  0.94  0.62  0.74  1.0
  O  O17  1  0.39  0.34  0.7  1.0
  O  O18  1  0.07  0.81  0.89  1.0
  O  O19  1  0.62  0.09  0.92  1.0

data_Ca2TiMnO6
_symmetry_space_group_name_H-M   P1
_cell_length_a   5.37
_cell_length_b   5.43
_cell_length_c   7.62
_cell_angle_alpha   90.0
_cell_angle_beta   90.07
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Ca2TiMnO6
_chemical_formula_sum   'Ca4 Ti2 Mn2 O12'
_cell_volume   222.25
_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  0.13  0.5  0.09  1.0
  Ca  Ca1  1  0.26  0.07  0.29  1.0
  Ca  Ca2  1  0.64  0.79  0.28  1.0
  Ca  Ca3  1  0.75  0.78  0.1  1.0
  Ti  Ti4  1  0.0  0.0  0.0  1.0
  Ti  Ti5  1  0.51  0.28  0.19  1.0
  Mn  Mn6  1  0.19  0.0  0.19  1.0
  Mn  Mn7  1  0.68  0.28  -0.0  1.0
  O  O8  1  0.02  0.86  0.48  1.0
  O  O9  1  0.1  0.73  0.66  1.0
  O  O10  1  0.19  0.19  0.11  1.0
  O  O11  1  0.2  0.38  0.26  1.0
  O  O12  1  0.29  0.84  0.72  1.0
  O  O13  1  0.36  0.7  0.9  1.0
  O  O14  1  0.53  0.42  0.67  1.0
  O  O15  1  0.59  0.12  0.47  1.0
  O  O16  1  0.69  0.91  0.08  1.0
  O  O17  1  0.7  0.66  0.3  1.0
  O  O18  1  0.8  0.44  0.91  1.0
  O  O19  1  0.85  0.15  0.71  1.0

Ca Ca Ca Ca Ti Ti Mn Mn O O O O O O O O O O O O
Ca Ca Ca Ca Ti Ti Mn Mn O O O O O O O O O O O O 0 17 o o o 0 12 o - o 1 6 + + o 1 5 + o o 1 12 + o o 1 16 o o o 2 19 o o o 2 4 + o + 3 16 - o o 3 18 o o o 4 19 - o - 4 18 o - - 4 6 o o - 4 10 o - o 5 16 - o o 5 18 o o o 5 7 o o + 5 12 o o o 6 18 o - o 7 14 o o o 7 8 o o o 7 10 + o o 8 9 o o o 8 13 o o o 8 14 o o o 8 10 + o o 8 12 + o o 9 13 o o o 10 14 - o o 10 12 o o o 10 15 o + o 10 11 o + o 11 15 o o o 11 12 o - o 13 15 o o o 16 18 + o o 
Ca2TiMnO6 crystallizes in the triclinic P1 space group. There are four inequivalent Ca sites. In the first Ca site, Ca(1) is bonded in a single-bond geometry to one O(10), one O(4), and one O(5) atom. The Ca(1)-O(10) bond length is 0.79 Å. The Ca(1)-O(4) bond length is 2.63 Å. The Ca(1)-O(5) bond length is 2.36 Å. In the second Ca site, Ca(2) is bonded in a 1-coordinate geometry to one Ti(2), one Mn(1), one O(4), one O(5), and one O(9) atom. The Ca(2)-Ti(2) bond length is 1.93 Å. The Ca(2)-Mn(1) bond length is 0.93 Å. The Ca(2)-O(4) bond length is 2.24 Å. The Ca(2)-O(5) bond length is 2.26 Å. The Ca(2)-O(9) bond length is 1.69 Å. In the third Ca site, Ca(3) is bonded in a single-bond geometry to one O(12) atom. The Ca(3)-O(12) bond length is 0.79 Å. In the fourth Ca site, Ca(4) is bonded in a 4-coordinate geometry to one O(11), one O(2), one O(7), and one O(9) atom. The Ca(4)-O(11) bond length is 1.69 Å. The Ca(4)-O(2) bond length is 2.24 Å. The Ca(4)-O(7) bond length is 2.26 Å. The Ca(4)-O(9) bond length is 1.54 Å. There are two inequivalent Ti sites. In the first Ti site, Ti(1) is bonded in a 2-coordinate geometry to one O(11), one O(12), one O(3), and one O(6) atom. The Ti(1)-O(11) bond length is 1.69 Å. The Ti(1)-O(12) bond length is 1.82 Å. The Ti(1)-O(3) bond length is 2.51 Å. The Ti(1)-O(6) bond length is 2.80 Å. In the second Ti site, Ti(2) is bonded in a 7-coordinate geometry to one Ca(2), one Mn(2), one O(10), one O(11), one O(12), one O(5), and one O(9) atom. The Ti(2)-Mn(2) bond length is 1.73 Å. The Ti(2)-O(10) bond length is 2.44 Å. The Ti(2)-O(11) bond length is 1.89 Å. The Ti(2)-O(12) bond length is 2.43 Å. The Ti(2)-O(5) bond length is 2.36 Å. The Ti(2)-O(9) bond length is 1.82 Å. There are two inequivalent Mn sites. In the first Mn site, Mn(1) is bonded in an L-shaped geometry to one Ca(2), one O(11), and one O(4) atom. The Mn(1)-O(11) bond length is 1.20 Å. The Mn(1)-O(4) bond length is 2.53 Å. In the second Mn site, Mn(2) is bonded in a distorted single-bond geometry to one Ti(2), one O(1), one O(3), and one O(7) atom. The Mn(2)-O(1) bond length is 2.73 Å. The Mn(2)-O(3) bond length is 2.53 Å. The Mn(2)-O(7) bond length is 1.28 Å. There are twelve inequivalent O sites. In the first O site, O(1) is bonded in a single-bond geometry to one Mn(2) atom. In the second O site, O(2) is bonded in a distorted single-bond geometry to one Ca(4) and one O(6) atom. The O(2)-O(6) bond length is 1.59 Å. In the third O site, O(3) is bonded in a 2-coordinate geometry to one Ti(1) and one Mn(2) atom. In the fourth O site, O(4) is bonded in a 4-coordinate geometry to one Ca(1), one Ca(2), one Mn(1), and one O(8) atom. The O(4)-O(8) bond length is 1.59 Å. In the fifth O site, O(5) is bonded in a 3-coordinate geometry to one Ca(1), one Ca(2), and one Ti(2) atom. In the sixth O site, O(6) is bonded in a 3-coordinate geometry to one Ti(1), one O(2), and one O(8) atom. The O(6)-O(8) bond length is 1.27 Å. In the seventh O site, O(7) is bonded in a distorted single-bond geometry to one Ca(4) and one Mn(2) atom. In the eighth O site, O(8) is bonded in a water-like geometry to one O(4) and one O(6) atom. In the ninth O site, O(9) is bonded in a 3-coordinate geometry to one Ca(2), one Ca(4), and one Ti(2) atom. In the tenth O site, O(10) is bonded in a single-bond geometry to one Ca(1) and one Ti(2) atom. In the eleventh O site, O(11) is bonded in a 1-coordinate geometry to one Ca(4), one Ti(1), one Ti(2), and one Mn(1) atom. In the twelfth O site, O(12) is bonded in a single-bond geometry to one Ca(3), one Ti(1), and one Ti(2) atom.