data_TiGeO3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.03
_cell_length_b   5.03
_cell_length_c   24.12
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   TiGeO3
_chemical_formula_sum   'Ti2 Ge2 O6'
_cell_volume   527.68
_cell_formula_units_Z   2
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
  Ti  Ti0  1  0.67  0.33  0.5  1.0
  Ti  Ti1  1  0.0  0.0  0.5  1.0
  Ge  Ge2  1  0.33  0.67  0.59  1.0
  Ge  Ge3  1  0.33  0.67  0.41  1.0
  O  O4  1  0.99  0.67  0.54  1.0
  O  O5  1  0.68  0.01  0.54  1.0
  O  O6  1  0.33  0.32  0.54  1.0
  O  O7  1  0.33  0.01  0.46  1.0
  O  O8  1  0.99  0.33  0.46  1.0
  O  O9  1  0.67  0.67  0.46  1.0

Ti Ti Ge Ge O O O O O O 0 7 o o o 0 6 o o o 0 9 o o o 0 8 o o o 0 5 o o o 0 4 o o o 1 9 - - o 1 8 - o o 1 5 - o o 1 4 - - o 1 7 o o o 1 6 o o o 2 4 - o o 2 6 o o o 2 5 o + o 3 8 - o o 3 7 o + o 3 9 o o o 
data_TiGeO3
_symmetry_space_group_name_H-M   P-3
_cell_length_a   5.03
_cell_length_b   5.03
_cell_length_c   24.12
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   147
_chemical_formula_structural   TiGeO3
_chemical_formula_sum   'Ti2 Ge2 O6'
_cell_volume   527.68
_cell_formula_units_Z   2
loop_
 _symmetry_equiv_pos_site_id
 _symmetry_equiv_pos_as_xyz
  1  'x, y, z'
  2  '-x, -y, -z'
  3  '-y, x-y, z'
  4  'y, -x+y, -z'
  5  '-x+y, -x, z'
  6  'x-y, x, -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
  Ti  Ti0  2  0.33  0.67  0.5  1.0
  Ge  Ge1  2  0.0  0.0  0.41  1.0
  O  O2  6  0.0  0.34  0.46  1.0

Ti Ti Ge Ge O O O O O O