data_Ba2YTi2TlO7
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.95
_cell_length_b   3.95
_cell_length_c   13.22
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Ba2YTi2TlO7
_chemical_formula_sum   'Ba2 Y1 Ti2 Tl1 O7'
_cell_volume   206.63
_cell_formula_units_Z   1
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
  Ba  Ba0  1  0.0  0.0  0.56  1.0
  Ba  Ba1  1  0.0  0.0  0.65  1.0
  Y  Y2  1  0.0  0.0  0.61  1.0
  Ti  Ti3  1  0.98  0.98  0.86  1.0
  Ti  Ti4  1  0.98  0.98  0.36  1.0
  Tl  Tl5  1  0.98  0.98  0.0  1.0
  O  O6  1  0.98  0.98  0.95  1.0
  O  O7  1  0.98  0.0  0.14  1.0
  O  O8  1  0.0  0.98  0.14  1.0
  O  O9  1  0.0  0.98  0.08  1.0
  O  O10  1  0.0  0.0  0.0  1.0
  O  O11  1  0.98  0.0  0.08  1.0
  O  O12  1  0.98  0.98  0.27  1.0

data_Ba2YTi2TlO7
_symmetry_space_group_name_H-M   Cm
_cell_length_a   5.59
_cell_length_b   5.59
_cell_length_c   13.22
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   8
_chemical_formula_structural   Ba2YTi2TlO7
_chemical_formula_sum   'Ba4 Y2 Ti4 Tl2 O14'
_cell_volume   413.25
_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  'x+1/2, y+1/2, z'
  4  'x+1/2, -y+1/2, 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
  Ba  Ba0  2  0.0  0.0  0.56  1.0
  Ba  Ba1  2  0.0  0.0  0.65  1.0
  Y  Y2  2  0.0  0.0  0.61  1.0
  Ti  Ti3  2  0.48  0.5  0.36  1.0
  Ti  Ti4  2  0.48  0.5  0.86  1.0
  Tl  Tl5  2  0.48  0.5  -0.0  1.0
  O  O6  4  0.49  0.49  0.08  1.0
  O  O7  4  0.49  0.49  0.14  1.0
  O  O8  2  0.0  0.0  0.0  1.0
  O  O9  2  0.48  0.5  0.27  1.0
  O  O10  2  0.48  0.5  0.95  1.0

Ba Ba Y Ti Ti Tl O O O O O O O
Ba Ba Y Ti Ti Tl O O O O O O O 0 2 o o o 1 2 o o o 3 6 o o o 4 12 o o o 5 10 + + o 5 6 o o - 6 10 + + + 7 8 + - o 9 11 - + o 