data_Ti2Bi2O7
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.29
_cell_length_b   7.29
_cell_length_c   7.29
_cell_angle_alpha   60.0
_cell_angle_beta   60.0
_cell_angle_gamma   60.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Ti2Bi2O7
_chemical_formula_sum   'Ti4 Bi4 O14'
_cell_volume   274.29
_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  Ti18  1  0.45  0.45  0.45  1.0
  Ti  Ti19  1  0.87  0.87  0.45  1.0
  Ti  Ti20  1  0.45  0.87  0.87  1.0
  Ti  Ti21  1  0.87  0.45  0.87  1.0
  Bi  Bi0  1  0.87  0.29  0.87  1.0
  Bi  Bi1  1  0.87  0.87  0.29  1.0
  Bi  Bi2  1  0.29  0.29  0.29  1.0
  Bi  Bi3  1  0.29  0.87  0.87  1.0
  O  O4  1  0.16  0.16  0.22  1.0
  O  O5  1  0.16  0.1  0.16  1.0
  O  O6  1  0.22  0.16  0.16  1.0
  O  O7  1  0.74  0.68  0.74  1.0
  O  O8  1  0.8  0.74  0.74  1.0
  O  O9  1  0.74  0.74  0.8  1.0
  O  O10  1  0.0  0.0  0.0  1.0
  O  O11  1  0.58  0.58  0.58  1.0
  O  O12  1  0.16  0.16  0.1  1.0
  O  O13  1  0.1  0.16  0.16  1.0
  O  O14  1  0.16  0.22  0.16  1.0
  O  O15  1  0.68  0.74  0.74  1.0
  O  O16  1  0.74  0.8  0.74  1.0
  O  O17  1  0.74  0.74  0.68  1.0

data_Ti2Bi2O7
_symmetry_space_group_name_H-M   R3m
_cell_length_a   7.29
_cell_length_b   7.29
_cell_length_c   17.86
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   160
_chemical_formula_structural   Ti2Bi2O7
_chemical_formula_sum   'Ti12 Bi12 O42'
_cell_volume   822.87
_cell_formula_units_Z   6
loop_
 _symmetry_equiv_pos_site_id
 _symmetry_equiv_pos_as_xyz
  1  'x, y, z'
  2  '-y, x-y, z'
  3  '-x+y, -x, z'
  4  '-y, -x, z'
  5  '-x+y, y, z'
  6  'x, x-y, z'
  7  'x+1/3, y+2/3, z+2/3'
  8  '-y+1/3, x-y+2/3, z+2/3'
  9  '-x+y+1/3, -x+2/3, z+2/3'
  10  '-y+1/3, -x+2/3, z+2/3'
  11  '-x+y+1/3, y+2/3, z+2/3'
  12  'x+1/3, x-y+2/3, z+2/3'
  13  'x+2/3, y+1/3, z+1/3'
  14  '-y+2/3, x-y+1/3, z+1/3'
  15  '-x+y+2/3, -x+1/3, z+1/3'
  16  '-y+2/3, -x+1/3, z+1/3'
  17  '-x+y+2/3, y+1/3, z+1/3'
  18  'x+2/3, x-y+1/3, z+1/3'
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  9  0.19  0.39  0.94  1.0
  Ti  Ti1  3  0.0  0.0  0.55  1.0
  Bi  Bi2  9  0.05  0.53  0.66  1.0
  Bi  Bi3  3  0.0  0.0  0.71  1.0
  O  O4  9  0.02  0.04  0.82  1.0
  O  O5  9  0.02  0.04  0.24  1.0
  O  O6  9  0.04  0.02  0.28  1.0
  O  O7  9  0.04  0.02  0.86  1.0
  O  O8  3  0.0  0.0  0.0  1.0
  O  O9  3  0.0  0.0  0.42  1.0

Ti Ti Ti Ti Bi Bi Bi Bi O O O O O O O O O O O O O O