data_TiBO3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.69
_cell_length_b   5.69
_cell_length_c   5.69
_cell_angle_alpha   48.85
_cell_angle_beta   48.85
_cell_angle_gamma   48.85
_symmetry_Int_Tables_number   1
_chemical_formula_structural   TiBO3
_chemical_formula_sum   'Ti2 B2 O6'
_cell_volume   95.7
_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  0.0  0.0  0.49  1.0
  Ti  Ti1  1  0.0  0.0  0.0  1.0
  B  B2  1  0.0  0.0  0.24  1.0
  B  B3  1  0.0  0.0  0.75  1.0
  O  O4  1  0.04  0.64  0.25  1.0
  O  O5  1  0.31  0.51  0.25  1.0
  O  O6  1  0.34  0.16  0.74  1.0
  O  O7  1  0.96  0.36  0.74  1.0
  O  O8  1  0.69  0.49  0.74  1.0
  O  O9  1  0.66  0.84  0.25  1.0

data_TiBO3
_symmetry_space_group_name_H-M   P-1
_cell_length_a   4.7
_cell_length_b   4.7
_cell_length_c   5.69
_cell_angle_alpha   65.58
_cell_angle_beta   65.58
_cell_angle_gamma   60.0
_symmetry_Int_Tables_number   2
_chemical_formula_structural   TiBO3
_chemical_formula_sum   'Ti2 B2 O6'
_cell_volume   95.7
_cell_formula_units_Z   2
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
  Ti  Ti0  1  0.0  0.0  0.0  1.0
  Ti  Ti1  1  0.0  0.5  0.5  1.0
  B  B2  2  0.0  0.24  0.76  1.0
  O  O3  2  0.16  0.74  0.76  1.0
  O  O4  2  0.36  0.75  0.93  1.0
  O  O5  2  0.49  0.75  0.06  1.0

Ti Ti B B O O O O O O
Ti Ti B B O O O O O O 0 2 o o o 0 3 o o o 1 4 o - o 1 3 o o - 1 7 - o - 1 2 o o o 1 6 o o - 1 9 - - o 4 5 o o o 4 9 - o o 6 7 - o o 7 8 o o o 