data_CaTiO2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.03
_cell_length_b   8.34
_cell_length_c   8.38
_cell_angle_alpha   93.06
_cell_angle_beta   90.74
_cell_angle_gamma   100.08
_symmetry_Int_Tables_number   1
_chemical_formula_structural   CaTiO2
_chemical_formula_sum   'Ca4 Ti4 O8'
_cell_volume   208.02
_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  0.75  0.71  0.71  1.0
  Ca  Ca1  1  0.7  0.02  0.66  1.0
  Ca  Ca2  1  0.21  0.11  0.58  1.0
  Ca  Ca3  1  0.25  0.63  0.79  1.0
  Ti  Ti4  1  0.76  0.17  0.96  1.0
  Ti  Ti5  1  0.19  0.81  0.32  1.0
  Ti  Ti6  1  0.27  0.92  0.05  1.0
  Ti  Ti7  1  0.7  0.57  0.41  1.0
  O  O8  1  0.22  0.47  0.52  1.0
  O  O9  1  0.77  0.17  0.73  1.0
  O  O10  1  0.69  0.57  0.64  1.0
  O  O11  1  0.24  0.26  0.85  1.0
  O  O12  1  0.76  0.74  0.37  1.0
  O  O13  1  0.83  0.02  0.28  1.0
  O  O14  1  0.7  1.0  0.0  1.0
  O  O15  1  0.62  0.72  0.09  1.0

data_CaTiO2
_symmetry_space_group_name_H-M   P-1
_cell_length_a   3.03
_cell_length_b   8.34
_cell_length_c   8.38
_cell_angle_alpha   93.06
_cell_angle_beta   90.74
_cell_angle_gamma   100.08
_symmetry_Int_Tables_number   2
_chemical_formula_structural   CaTiO2
_chemical_formula_sum   'Ca4 Ti4 O8'
_cell_volume   208.02
_cell_formula_units_Z   4
loop_
 _symmetry_equiv_pos_site_id
 _symmetry_equiv_pos_as_xyz
  1  'x, y, z'
  2  '-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  2  0.02  0.26  0.6  1.0
  Ca  Ca1  2  0.48  0.66  0.47  1.0
  Ti  Ti2  2  0.04  0.56  0.86  1.0
  Ti  Ti3  2  0.47  0.2  0.22  1.0
  O  O4  2  0.01  0.9  0.67  1.0
  O  O5  2  0.4  0.35  0.9  1.0
  O  O6  2  0.46  0.2  0.46  1.0
  O  O7  2  0.47  0.63  0.82  1.0

Ca Ca Ca Ca Ti Ti Ti Ti O O O O O O O O
Ca Ca Ca Ca Ti Ti Ti Ti O O O O O O O O 0 10 o o o 0 3 + o o 0 3 o o o 1 9 o o o 1 2 + o o 1 2 o o o 2 9 - o o 2 9 o o o 2 13 - o o 3 10 - o o 3 10 o o o 3 15 o o + 4 14 o - + 4 11 + o o 4 11 o o o 5 12 - o o 5 13 o + o 5 13 - + o 5 15 o o o 5 15 - o o 6 14 o o o 6 13 o + o 6 13 - + o 6 15 o o o 6 15 - o o 7 12 o o o 7 8 + o o 7 8 o o o 8 10 - o o 8 10 o o o 9 11 + o o 9 11 o o o 12 13 o + o 12 15 o o o 13 15 o - o 13 14 o - o 14 15 o o o 