The material structure described by CaTiO2 crystallizes in the monoclinic C2/m space group. There are two inequivalent Ca sites. In the first Ca site, Ca(1) is bonded in a 5-coordinate geometry to one O(1), two equivalent O(3), and two equivalent O(4) atoms. In the second Ca site, Ca(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 distorted rectangular see-saw-like geometry to two equivalent O(1) and two equivalent O(3) 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 in a distorted rectangular see-saw-like geometry to one Ca(1), one Ti(2), and two equivalent Ti(1) atoms. In the second O site, O(2) is bonded in a square co-planar geometry to two equivalent Ca(2) and two equivalent Ti(2) atoms. In the third O site, O(3) is bonded in a 5-coordinate geometry to one Ca(2), two equivalent Ca(1), and two equivalent Ti(1) atoms. In the fourth O site, O(4) is bonded to one Ca(2), two equivalent Ca(1), and two equivalent Ti(2) atoms to form distorted edge-sharing OCa3Ti2 trigonal bipyramids. is represented by the CIF file [CIF]
data_CaTiO2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   9.273
_cell_length_b   9.273
_cell_length_c   11.764
_cell_angle_alpha   51.457
_cell_angle_beta   51.457
_cell_angle_gamma   18.335
_symmetry_Int_Tables_number   1
_cell_volume   246.798
_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  0.635  0.635  0.934  1.0
  Ca  Ca1  1  0.365  0.365  0.066  1.0
  Ca  Ca2  1  0.933  0.933  0.274  1.0
  Ca  Ca3  1  0.067  0.067  0.726  1.0
  Ti  Ti4  1  0.337  0.337  0.850  1.0
  Ti  Ti5  1  0.794  0.794  0.616  1.0
  Ti  Ti6  1  0.206  0.206  0.384  1.0
  Ti  Ti7  1  0.663  0.663  0.150  1.0
  O  O8  1  0.173  0.173  0.267  1.0
  O  O9  1  0.644  0.644  0.539  1.0
  O  O10  1  0.356  0.356  0.461  1.0
  O  O11  1  0.827  0.827  0.733  1.0
  O  O12  1  0.910  0.910  0.866  1.0
  O  O13  1  0.193  0.193  0.738  1.0
  O  O14  1  0.090  0.090  0.134  1.0
  O  O15  1  0.807  0.807  0.262  1.0
[/CIF]
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The material structure described by CaTiO2 crystallizes in the monoclinic C2/m space group. There are two inequivalent Ca sites. In the first Ca site, Ca(1) is bonded in a 5-coordinate geometry to one O(1), two equivalent O(3), and two equivalent O(4) atoms. In the second Ca site, Ca(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 distorted rectangular see-saw-like geometry to two equivalent O(1) and two equivalent O(3) 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 in a distorted rectangular see-saw-like geometry to one Ca(1), one Ti(2), and two equivalent Ti(1) atoms. In the second O site, O(2) is bonded in a square co-planar geometry to two equivalent Ca(2) and two equivalent Ti(2) atoms. In the third O site, O(3) is bonded in a 5-coordinate geometry to one Ca(2), two equivalent Ca(1), and two equivalent Ti(1) atoms. In the fourth O site, O(4) is bonded to one Ca(2), two equivalent Ca(1), and two equivalent Ti(2) atoms to form distorted edge-sharing OCa3Ti2 trigonal bipyramids. is represented by the CIF file [CIF]
data_CaTiO2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   9.273
_cell_length_b   9.273
_cell_length_c   11.764
_cell_angle_alpha   51.457
_cell_angle_beta   51.457
_cell_angle_gamma   18.335
_symmetry_Int_Tables_number   1
_cell_volume   246.798
_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  0.635  0.635  0.934  1.0
  Ca  Ca1  1  0.365  0.365  0.066  1.0
  Ca  Ca2  1  0.933  0.933  0.274  1.0
  Ca  Ca3  1  0.067  0.067  0.726  1.0
  Ti  Ti4  1  0.337  0.337  0.850  1.0
  Ti  Ti5  1  0.794  0.794  0.616  1.0
  Ti  Ti6  1  0.206  0.206  0.384  1.0
  Ti  Ti7  1  0.663  0.663  0.150  1.0
  O  O8  1  0.173  0.173  0.267  1.0
  O  O9  1  0.644  0.644  0.539  1.0
  O  O10  1  0.356  0.356  0.461  1.0
  O  O11  1  0.827  0.827  0.733  1.0
  O  O12  1  0.910  0.910  0.866  1.0
  O  O13  1  0.193  0.193  0.738  1.0
  O  O14  1  0.090  0.090  0.134  1.0
  O  O15  1  0.807  0.807  0.262  1.0
[/CIF]
.