The material described by MgTiO2 crystallizes in the triclinic P-1 space group. There are two inequivalent Mg sites. In the first Mg site, Mg(1) is bonded to one O(1), two equivalent O(3), and two equivalent O(4) atoms to form distorted edge-sharing MgO5 trigonal bipyramids. In the second Mg site, Mg(2) is bonded in a rectangular see-saw-like geometry to one O(3), one O(4), and two equivalent O(2) atoms. There are two inequivalent Ti sites. In the first Ti site, Ti(1) is bonded in a 5-coordinate geometry to one O(2), two equivalent O(1), and two equivalent O(3) atoms. In the second Ti site, Ti(2) is bonded in a 5-coordinate geometry to one O(1), two equivalent O(2), and two equivalent O(4) atoms. There are four inequivalent O sites. In the first O site, O(1) is bonded to one Mg(1), one Ti(2), and two equivalent Ti(1) atoms to form OMgTi3 trigonal pyramids that share corners with four equivalent O(2)Mg2Ti3 square pyramids, corners with four equivalent O(3)Mg3Ti2 trigonal bipyramids, corners with two equivalent O(1)MgTi3 trigonal pyramids, and  an edgeedge with one O(3)Mg3Ti2 trigonal bipyramid. In the second O site, O(2) is bonded to two equivalent Mg(2), one Ti(1), and two equivalent Ti(2) atoms to form OMg2Ti3 square pyramids that share corners with four equivalent O(1)MgTi3 trigonal pyramids, edges with two equivalent O(2)Mg2Ti3 square pyramids, and edges with two equivalent O(3)Mg3Ti2 trigonal bipyramids. In the third O site, O(3) is bonded to one Mg(2), two equivalent Mg(1), and two equivalent Ti(1) atoms to form distorted OMg3Ti2 trigonal bipyramids that share corners with four equivalent O(1)MgTi3 trigonal pyramids, edges with two equivalent O(2)Mg2Ti3 square pyramids, edges with two equivalent O(3)Mg3Ti2 trigonal bipyramids, and  an edgeedge with one O(1)MgTi3 trigonal pyramid. In the fourth O site, O(4) is bonded in a 5-coordinate geometry to one Mg(2), two equivalent Mg(1), and two equivalent Ti(2) atoms. is represented by the CIF file [CIF]
data_MgTiO2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   2.886
_cell_length_b   7.898
_cell_length_c   8.405
_cell_angle_alpha   86.816
_cell_angle_beta   80.366
_cell_angle_gamma   79.492
_symmetry_Int_Tables_number   1
_cell_volume   185.615
_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
  Mg  Mg0  1  0.840  0.559  0.246  1.0
  Mg  Mg1  1  0.160  0.441  0.754  1.0
  Mg  Mg2  1  0.594  0.226  0.075  1.0
  Mg  Mg3  1  0.406  0.774  0.925  1.0
  Ti  Ti4  1  0.057  0.796  0.591  1.0
  Ti  Ti5  1  0.650  0.912  0.280  1.0
  Ti  Ti6  1  0.350  0.088  0.720  1.0
  Ti  Ti7  1  0.943  0.204  0.409  1.0
  O  O8  1  0.331  0.280  0.563  1.0
  O  O9  1  0.883  0.919  0.824  1.0
  O  O10  1  0.117  0.081  0.176  1.0
  O  O11  1  0.669  0.720  0.437  1.0
  O  O12  1  0.577  0.627  0.732  1.0
  O  O13  1  0.292  0.741  0.160  1.0
  O  O14  1  0.423  0.373  0.268  1.0
  O  O15  1  0.708  0.259  0.840  1.0
[/CIF]
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The material described by MgTiO2 crystallizes in the triclinic P-1 space group. There are two inequivalent Mg sites. In the first Mg site, Mg(1) is bonded to one O(1), two equivalent O(3), and two equivalent O(4) atoms to form distorted edge-sharing MgO5 trigonal bipyramids. In the second Mg site, Mg(2) is bonded in a rectangular see-saw-like geometry to one O(3), one O(4), and two equivalent O(2) atoms. There are two inequivalent Ti sites. In the first Ti site, Ti(1) is bonded in a 5-coordinate geometry to one O(2), two equivalent O(1), and two equivalent O(3) atoms. In the second Ti site, Ti(2) is bonded in a 5-coordinate geometry to one O(1), two equivalent O(2), and two equivalent O(4) atoms. There are four inequivalent O sites. In the first O site, O(1) is bonded to one Mg(1), one Ti(2), and two equivalent Ti(1) atoms to form OMgTi3 trigonal pyramids that share corners with four equivalent O(2)Mg2Ti3 square pyramids, corners with four equivalent O(3)Mg3Ti2 trigonal bipyramids, corners with two equivalent O(1)MgTi3 trigonal pyramids, and  an edgeedge with one O(3)Mg3Ti2 trigonal bipyramid. In the second O site, O(2) is bonded to two equivalent Mg(2), one Ti(1), and two equivalent Ti(2) atoms to form OMg2Ti3 square pyramids that share corners with four equivalent O(1)MgTi3 trigonal pyramids, edges with two equivalent O(2)Mg2Ti3 square pyramids, and edges with two equivalent O(3)Mg3Ti2 trigonal bipyramids. In the third O site, O(3) is bonded to one Mg(2), two equivalent Mg(1), and two equivalent Ti(1) atoms to form distorted OMg3Ti2 trigonal bipyramids that share corners with four equivalent O(1)MgTi3 trigonal pyramids, edges with two equivalent O(2)Mg2Ti3 square pyramids, edges with two equivalent O(3)Mg3Ti2 trigonal bipyramids, and  an edgeedge with one O(1)MgTi3 trigonal pyramid. In the fourth O site, O(4) is bonded in a 5-coordinate geometry to one Mg(2), two equivalent Mg(1), and two equivalent Ti(2) atoms. is represented by the CIF file [CIF]
data_MgTiO2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   2.886
_cell_length_b   7.898
_cell_length_c   8.405
_cell_angle_alpha   86.816
_cell_angle_beta   80.366
_cell_angle_gamma   79.492
_symmetry_Int_Tables_number   1
_cell_volume   185.615
_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
  Mg  Mg0  1  0.840  0.559  0.246  1.0
  Mg  Mg1  1  0.160  0.441  0.754  1.0
  Mg  Mg2  1  0.594  0.226  0.075  1.0
  Mg  Mg3  1  0.406  0.774  0.925  1.0
  Ti  Ti4  1  0.057  0.796  0.591  1.0
  Ti  Ti5  1  0.650  0.912  0.280  1.0
  Ti  Ti6  1  0.350  0.088  0.720  1.0
  Ti  Ti7  1  0.943  0.204  0.409  1.0
  O  O8  1  0.331  0.280  0.563  1.0
  O  O9  1  0.883  0.919  0.824  1.0
  O  O10  1  0.117  0.081  0.176  1.0
  O  O11  1  0.669  0.720  0.437  1.0
  O  O12  1  0.577  0.627  0.732  1.0
  O  O13  1  0.292  0.741  0.160  1.0
  O  O14  1  0.423  0.373  0.268  1.0
  O  O15  1  0.708  0.259  0.840  1.0
[/CIF]
.