data_TiMnO3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.4
_cell_length_b   7.56
_cell_length_c   5.23
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   TiMnO3
_chemical_formula_sum   'Ti4 Mn4 O12'
_cell_volume   213.51
_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
  Ti  Ti0  1  0.0  0.0  0.0  1.0
  Ti  Ti1  1  0.7  0.78  0.61  1.0
  Ti  Ti2  1  0.0  0.78  0.0  1.0
  Ti  Ti3  1  0.7  0.0  0.61  1.0
  Mn  Mn4  1  0.28  0.89  0.67  1.0
  Mn  Mn5  1  0.98  0.89  0.16  1.0
  Mn  Mn6  1  0.12  0.67  0.55  1.0
  Mn  Mn7  1  0.42  0.67  0.06  1.0
  O  O8  1  0.45  0.89  0.03  1.0
  O  O9  1  0.16  0.89  0.59  1.0
  O  O10  1  0.95  0.67  0.2  1.0
  O  O11  1  0.25  0.67  0.64  1.0
  O  O12  1  0.65  0.44  0.24  1.0
  O  O13  1  0.35  0.34  0.6  1.0
  O  O14  1  0.75  0.23  0.99  1.0
  O  O15  1  0.05  0.12  0.63  1.0
  O  O16  1  0.75  0.12  0.99  1.0
  O  O17  1  0.05  0.23  0.63  1.0
  O  O18  1  0.65  0.34  0.24  1.0
  O  O19  1  0.35  0.44  0.6  1.0

data_TiMnO3
_symmetry_space_group_name_H-M   P1
_cell_length_a   5.23
_cell_length_b   5.4
_cell_length_c   7.56
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   TiMnO3
_chemical_formula_sum   'Ti4 Mn4 O12'
_cell_volume   213.51
_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
  Ti  Ti0  1  -0.0  0.0  0.78  1.0
  Ti  Ti1  1  0.0  0.0  0.0  1.0
  Ti  Ti2  1  0.61  0.7  0.0  1.0
  Ti  Ti3  1  0.61  0.7  0.78  1.0
  Mn  Mn4  1  0.06  0.42  0.67  1.0
  Mn  Mn5  1  0.16  0.98  0.89  1.0
  Mn  Mn6  1  0.55  0.12  0.67  1.0
  Mn  Mn7  1  0.67  0.28  0.89  1.0
  O  O8  1  0.03  0.45  0.89  1.0
  O  O9  1  0.2  0.95  0.67  1.0
  O  O10  1  0.24  0.65  0.34  1.0
  O  O11  1  0.24  0.65  0.44  1.0
  O  O12  1  0.59  0.16  0.89  1.0
  O  O13  1  0.6  0.35  0.34  1.0
  O  O14  1  0.6  0.35  0.44  1.0
  O  O15  1  0.63  0.05  0.12  1.0
  O  O16  1  0.63  0.05  0.23  1.0
  O  O17  1  0.64  0.25  0.67  1.0
  O  O18  1  0.99  0.75  0.12  1.0
  O  O19  1  0.99  0.75  0.23  1.0

Ti Ti Ti Ti Mn Mn Mn Mn O O O O O O O O O O O O
Ti Ti Ti Ti Mn Mn Mn Mn O O O O O O O O O O O O 0 5 - - o 1 3 o + o 2 10 - o o 2 5 - o o 4 9 o o o 6 11 o o o 7 8 o o o 12 18 o o o 13 19 o o o 14 16 o o o 15 17 o o o 
MnTiO3 crystallizes in the triclinic P1 space group. There are four inequivalent Ti sites. In the first Ti site, Ti(1) is bonded in a distorted single-bond geometry to one Mn(2), one O(8), and one O(9) atom. The Ti(1)-Mn(2) bond length is 1.19 Å. The Ti(1)-O(8) bond length is 2.18 Å. The Ti(1)-O(9) bond length is 1.62 Å. In the second Ti site, Ti(2) is bonded in a 5-coordinate geometry to one Ti(4), one O(1), one O(2), one O(3), and one O(4) atom. The Ti(2)-Ti(4) bond length is 1.65 Å. The Ti(2)-O(1) bond length is 2.67 Å. The Ti(2)-O(2) bond length is 2.60 Å. The Ti(2)-O(3) bond length is 2.67 Å. The Ti(2)-O(4) bond length is 2.60 Å. In the third Ti site, Ti(3) is bonded in a 2-coordinate geometry to one Mn(2) and one O(3) atom. The Ti(3)-Mn(2) bond length is 1.19 Å. The Ti(3)-O(3) bond length is 1.35 Å. In the fourth Ti site, Ti(4) is bonded in a 2-coordinate geometry to one Ti(2), one O(8), and one O(9) atom. The Ti(4)-O(8) bond length is 2.10 Å. The Ti(4)-O(9) bond length is 2.18 Å. There are four inequivalent Mn sites. In the first Mn site, Mn(1) is bonded in a distorted single-bond geometry to one O(1) and one O(2) atom. The Mn(1)-O(1) bond length is 2.07 Å. The Mn(1)-O(2) bond length is 0.84 Å. In the second Mn site, Mn(2) is bonded in a distorted rectangular see-saw-like geometry to one Ti(1), one Ti(3), one O(2), and one O(3) atom. The Mn(2)-O(2) bond length is 2.38 Å. The Mn(2)-O(3) bond length is 1.67 Å. In the third Mn site, Mn(3) is bonded in a distorted single-bond geometry to one O(12), one O(3), and one O(4) atom. The Mn(3)-O(12) bond length is 2.16 Å. The Mn(3)-O(3) bond length is 2.07 Å. The Mn(3)-O(4) bond length is 0.84 Å. In the fourth Mn site, Mn(4) is bonded in a 1-coordinate geometry to one O(1) and one O(5) atom. The Mn(4)-O(1) bond length is 1.67 Å. The Mn(4)-O(5) bond length is 2.34 Å. There are twelve inequivalent O sites. In the first O site, O(1) is bonded in a distorted L-shaped geometry to one Ti(2), one Mn(1), and one Mn(4) atom. In the second O site, O(2) is bonded in a distorted single-bond geometry to one Ti(2), one Mn(1), and one Mn(2) atom. In the third O site, O(3) is bonded in a 3-coordinate geometry to one Ti(2), one Ti(3), one Mn(2), and one Mn(3) atom. In the fourth O site, O(4) is bonded in a distorted single-bond geometry to one Ti(2), one Mn(3), and one O(12) atom. The O(4)-O(12) bond length is 1.84 Å. In the fifth O site, O(5) is bonded in a bent 150 degrees geometry to one Mn(4) and one O(11) atom. The O(5)-O(11) bond length is 0.79 Å. In the sixth O site, O(6) is bonded in a distorted bent 120 degrees geometry to one O(10) and one O(12) atom. The O(6)-O(10) bond length is 1.84 Å. The O(6)-O(12) bond length is 0.79 Å. In the seventh O site, O(7) is bonded in a distorted single-bond geometry to one O(11) and one O(9) atom. The O(7)-O(11) bond length is 1.66 Å. The O(7)-O(9) bond length is 0.79 Å. In the eighth O site, O(8) is bonded in a 3-coordinate geometry to one Ti(1), one Ti(4), and one O(10) atom. The O(8)-O(10) bond length is 0.79 Å. In the ninth O site, O(9) is bonded in a 3-coordinate geometry to one Ti(1), one Ti(4), and one O(7) atom. In the tenth O site, O(10) is bonded in a distorted single-bond geometry to one O(6) and one O(8) atom. In the eleventh O site, O(11) is bonded in a bent 120 degrees geometry to one O(5) and one O(7) atom. In the twelfth O site, O(12) is bonded in a distorted single-bond geometry to one Mn(3), one O(4), and one O(6) atom.