The material structure 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 in a 5-coordinate geometry to one O(4), two equivalent O(1), and two equivalent O(3) atoms. In the second Mg site, Mg(2) is bonded in a 5-coordinate geometry to one O(4), two equivalent O(2), and two equivalent O(3) atoms. There are two inequivalent Ti sites. In the first Ti site, Ti(1) is bonded in a rectangular see-saw-like geometry to one O(2), one O(3), and two equivalent O(1) atoms. In the second Ti site, Ti(2) is bonded to one O(1), two equivalent O(2), and two equivalent O(4) atoms to form distorted edge-sharing TiO5 trigonal bipyramids. There are four inequivalent O sites. In the first O site, O(1) is bonded to two equivalent Mg(1), one Ti(2), and two equivalent Ti(1) atoms to form distorted OMg2Ti3 square pyramids that share corners with four equivalent O(2)Mg2Ti3 square pyramids, corners with four equivalent O(3)Mg4Ti trigonal bipyramids, edges with two equivalent O(1)Mg2Ti3 square pyramids, and  an edgeedge with one O(3)Mg4Ti 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)Mg2Ti3 square pyramids, corners with two equivalent O(3)Mg4Ti trigonal bipyramids, edges with two equivalent O(2)Mg2Ti3 square pyramids, and  a faceface with one O(3)Mg4Ti trigonal bipyramid. In the third O site, O(3) is bonded to two equivalent Mg(1), two equivalent Mg(2), and one Ti(1) atom to form OMg4Ti trigonal bipyramids that share corners with two equivalent O(2)Mg2Ti3 square pyramids, corners with four equivalent O(1)Mg2Ti3 square pyramids,  an edgeedge with one O(1)Mg2Ti3 square pyramid, edges with two equivalent O(3)Mg4Ti trigonal bipyramids, and  a faceface with one O(2)Mg2Ti3 square pyramid. In the fourth O site, O(4) is bonded in a rectangular see-saw-like geometry to one Mg(1), one Mg(2), and two equivalent Ti(2) atoms. is represented by the CIF card [CIF]
data_MgTiO2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   2.891
_cell_length_b   7.923
_cell_length_c   8.036
_cell_angle_alpha   87.195
_cell_angle_beta   79.858
_cell_angle_gamma   79.529
_symmetry_Int_Tables_number   1
_cell_volume   178.144
_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  0.685  0.950  0.188  1.0
  Mg  Mg1  1  0.315  0.050  0.812  1.0
  Mg  Mg2  1  0.433  0.247  0.393  1.0
  Mg  Mg3  1  0.567  0.753  0.607  1.0
  Ti  Ti4  1  0.960  0.661  0.919  1.0
  Ti  Ti5  1  0.323  0.606  0.256  1.0
  Ti  Ti6  1  0.677  0.394  0.744  1.0
  Ti  Ti7  1  0.040  0.339  0.081  1.0
  O  O8  1  0.678  0.198  0.941  1.0
  O  O9  1  0.129  0.566  0.670  1.0
  O  O10  1  0.871  0.434  0.330  1.0
  O  O11  1  0.322  0.802  0.059  1.0
  O  O12  1  0.935  0.884  0.739  1.0
  O  O13  1  0.696  0.759  0.359  1.0
  O  O14  1  0.065  0.116  0.261  1.0
  O  O15  1  0.304  0.241  0.641  1.0
[/CIF]
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The material structure 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 in a 5-coordinate geometry to one O(4), two equivalent O(1), and two equivalent O(3) atoms. In the second Mg site, Mg(2) is bonded in a 5-coordinate geometry to one O(4), two equivalent O(2), and two equivalent O(3) atoms. There are two inequivalent Ti sites. In the first Ti site, Ti(1) is bonded in a rectangular see-saw-like geometry to one O(2), one O(3), and two equivalent O(1) atoms. In the second Ti site, Ti(2) is bonded to one O(1), two equivalent O(2), and two equivalent O(4) atoms to form distorted edge-sharing TiO5 trigonal bipyramids. There are four inequivalent O sites. In the first O site, O(1) is bonded to two equivalent Mg(1), one Ti(2), and two equivalent Ti(1) atoms to form distorted OMg2Ti3 square pyramids that share corners with four equivalent O(2)Mg2Ti3 square pyramids, corners with four equivalent O(3)Mg4Ti trigonal bipyramids, edges with two equivalent O(1)Mg2Ti3 square pyramids, and  an edgeedge with one O(3)Mg4Ti 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)Mg2Ti3 square pyramids, corners with two equivalent O(3)Mg4Ti trigonal bipyramids, edges with two equivalent O(2)Mg2Ti3 square pyramids, and  a faceface with one O(3)Mg4Ti trigonal bipyramid. In the third O site, O(3) is bonded to two equivalent Mg(1), two equivalent Mg(2), and one Ti(1) atom to form OMg4Ti trigonal bipyramids that share corners with two equivalent O(2)Mg2Ti3 square pyramids, corners with four equivalent O(1)Mg2Ti3 square pyramids,  an edgeedge with one O(1)Mg2Ti3 square pyramid, edges with two equivalent O(3)Mg4Ti trigonal bipyramids, and  a faceface with one O(2)Mg2Ti3 square pyramid. In the fourth O site, O(4) is bonded in a rectangular see-saw-like geometry to one Mg(1), one Mg(2), and two equivalent Ti(2) atoms. is represented by the CIF card [CIF]
data_MgTiO2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   2.891
_cell_length_b   7.923
_cell_length_c   8.036
_cell_angle_alpha   87.195
_cell_angle_beta   79.858
_cell_angle_gamma   79.529
_symmetry_Int_Tables_number   1
_cell_volume   178.144
_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  0.685  0.950  0.188  1.0
  Mg  Mg1  1  0.315  0.050  0.812  1.0
  Mg  Mg2  1  0.433  0.247  0.393  1.0
  Mg  Mg3  1  0.567  0.753  0.607  1.0
  Ti  Ti4  1  0.960  0.661  0.919  1.0
  Ti  Ti5  1  0.323  0.606  0.256  1.0
  Ti  Ti6  1  0.677  0.394  0.744  1.0
  Ti  Ti7  1  0.040  0.339  0.081  1.0
  O  O8  1  0.678  0.198  0.941  1.0
  O  O9  1  0.129  0.566  0.670  1.0
  O  O10  1  0.871  0.434  0.330  1.0
  O  O11  1  0.322  0.802  0.059  1.0
  O  O12  1  0.935  0.884  0.739  1.0
  O  O13  1  0.696  0.759  0.359  1.0
  O  O14  1  0.065  0.116  0.261  1.0
  O  O15  1  0.304  0.241  0.641  1.0
[/CIF]
.