The crystal structure described by CaTiO3 is Orthorhombic Perovskite structured and crystallizes in the orthorhombic Pnma space group. Ca(1) is bonded in a 8-coordinate geometry to two equivalent O(1) and six equivalent O(2) atoms. Ti(1) is bonded to two equivalent O(1) and four equivalent O(2) atoms to form corner-sharing TiO6 octahedra. The corner-sharing octahedral tilt angles are 25°. There are two inequivalent O sites. In the first O site, O(1) is bonded in a 4-coordinate geometry to two equivalent Ca(1) and two equivalent Ti(1) atoms. In the second O site, O(2) is bonded in a 5-coordinate geometry to three equivalent Ca(1) and two equivalent Ti(1) atoms. is represented by the CIF file [CIF]
data_CaTiO3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.372
_cell_length_b   5.463
_cell_length_c   7.636
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   224.100
_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  0.509  0.542  0.750  1.0
  Ca  Ca1  1  0.491  0.458  0.250  1.0
  Ca  Ca2  1  0.991  0.042  0.750  1.0
  Ca  Ca3  1  0.009  0.958  0.250  1.0
  Ti  Ti4  1  0.000  0.500  0.500  1.0
  Ti  Ti5  1  0.000  0.500  0.000  1.0
  Ti  Ti6  1  0.500  0.000  0.500  1.0
  Ti  Ti7  1  0.500  0.000  0.000  1.0
  O  O8  1  0.077  0.481  0.750  1.0
  O  O9  1  0.923  0.519  0.250  1.0
  O  O10  1  0.423  0.981  0.750  1.0
  O  O11  1  0.577  0.019  0.250  1.0
  O  O12  1  0.790  0.790  0.960  1.0
  O  O13  1  0.210  0.210  0.460  1.0
  O  O14  1  0.210  0.210  0.040  1.0
  O  O15  1  0.790  0.790  0.540  1.0
  O  O16  1  0.710  0.290  0.960  1.0
  O  O17  1  0.290  0.710  0.460  1.0
  O  O18  1  0.290  0.710  0.040  1.0
  O  O19  1  0.710  0.290  0.540  1.0
[/CIF]
.
The crystal structure described by CaTiO3 is Orthorhombic Perovskite structured and crystallizes in the orthorhombic Pnma space group. Ca(1) is bonded in a 8-coordinate geometry to two equivalent O(1) and six equivalent O(2) atoms. Ti(1) is bonded to two equivalent O(1) and four equivalent O(2) atoms to form corner-sharing TiO6 octahedra. The corner-sharing octahedral tilt angles are 25°. There are two inequivalent O sites. In the first O site, O(1) is bonded in a 4-coordinate geometry to two equivalent Ca(1) and two equivalent Ti(1) atoms. In the second O site, O(2) is bonded in a 5-coordinate geometry to three equivalent Ca(1) and two equivalent Ti(1) atoms. is represented by the CIF file [CIF]
data_CaTiO3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.372
_cell_length_b   5.463
_cell_length_c   7.636
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   224.100
_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  0.509  0.542  0.750  1.0
  Ca  Ca1  1  0.491  0.458  0.250  1.0
  Ca  Ca2  1  0.991  0.042  0.750  1.0
  Ca  Ca3  1  0.009  0.958  0.250  1.0
  Ti  Ti4  1  0.000  0.500  0.500  1.0
  Ti  Ti5  1  0.000  0.500  0.000  1.0
  Ti  Ti6  1  0.500  0.000  0.500  1.0
  Ti  Ti7  1  0.500  0.000  0.000  1.0
  O  O8  1  0.077  0.481  0.750  1.0
  O  O9  1  0.923  0.519  0.250  1.0
  O  O10  1  0.423  0.981  0.750  1.0
  O  O11  1  0.577  0.019  0.250  1.0
  O  O12  1  0.790  0.790  0.960  1.0
  O  O13  1  0.210  0.210  0.460  1.0
  O  O14  1  0.210  0.210  0.040  1.0
  O  O15  1  0.790  0.790  0.540  1.0
  O  O16  1  0.710  0.290  0.960  1.0
  O  O17  1  0.290  0.710  0.460  1.0
  O  O18  1  0.290  0.710  0.040  1.0
  O  O19  1  0.710  0.290  0.540  1.0
[/CIF]
.