data_GdTlO3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.04
_cell_length_b   6.04
_cell_length_c   6.04
_cell_angle_alpha   57.95
_cell_angle_beta   57.95
_cell_angle_gamma   57.95
_symmetry_Int_Tables_number   1
_chemical_formula_structural   GdTlO3
_chemical_formula_sum   'Gd2 Tl2 O6'
_cell_volume   148.36
_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
  Gd  Gd0  1  0.0  0.0  0.92  1.0
  Gd  Gd1  1  0.0  0.0  0.1  1.0
  Tl  Tl8  1  0.0  0.0  0.6  1.0
  Tl  Tl9  1  0.0  0.0  0.42  1.0
  O  O2  1  0.15  0.12  0.74  1.0
  O  O3  1  0.06  0.21  0.74  1.0
  O  O4  1  0.79  0.67  0.74  1.0
  O  O5  1  0.21  0.33  0.27  1.0
  O  O6  1  0.94  0.79  0.27  1.0
  O  O7  1  0.85  0.88  0.27  1.0

data_GdTlO3
_symmetry_space_group_name_H-M   P-1
_cell_length_a   5.85
_cell_length_b   5.85
_cell_length_c   6.04
_cell_angle_alpha   61.03
_cell_angle_beta   61.03
_cell_angle_gamma   60.0
_symmetry_Int_Tables_number   2
_chemical_formula_structural   GdTlO3
_chemical_formula_sum   'Gd2 Tl2 O6'
_cell_volume   148.36
_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
  Gd  Gd0  2  0.0  0.08  0.92  1.0
  Tl  Tl1  2  0.0  0.4  0.6  1.0
  O  O2  2  0.12  0.74  0.99  1.0
  O  O3  2  0.21  0.74  0.99  1.0
  O  O4  2  0.33  0.26  0.21  1.0

Gd Gd Tl Tl O O O O O O
Gd Gd Tl Tl O O O O O O 0 5 o o o 0 4 o o o 0 1 o o + 1 9 - - o 1 8 - - o 2 3 o o o 2 6 - - o 2 7 o o o 3 6 - - o 3 7 o o o 4 5 o o o 4 7 o o o 5 6 - o o 5 7 o o o 6 9 o o o 6 8 o o o 7 8 - o o 8 9 o o o 
GdTlO3 is Copper structured and crystallizes in the triclinic P-1 space group. The structure is zero-dimensional and consists of one GdTlO3 cluster. Gd(1) is bonded in a 2-coordinate geometry to one Tl(1), one O(1), and one O(2) atom. The Gd(1)-Tl(1) bond length is 1.91 Å. The Gd(1)-O(1) bond length is 1.15 Å. The Gd(1)-O(2) bond length is 1.22 Å. Tl(1) is bonded in a 6-coordinate geometry to one Gd(1), one Tl(1), one O(1), one O(2), and two equivalent O(3) atoms. The Tl(1)-Tl(1) bond length is 1.10 Å. The Tl(1)-O(1) bond length is 2.07 Å. The Tl(1)-O(2) bond length is 2.09 Å. There is one shorter (2.29 Å) and one longer (2.43 Å) Tl(1)-O(3) bond length. There are three inequivalent O sites. In the first O site, O(1) is bonded in a 2-coordinate geometry to one Gd(1), one Tl(1), and one O(2) atom. The O(1)-O(2) bond length is 0.57 Å. In the second O site, O(2) is bonded in a 2-coordinate geometry to one Gd(1), one Tl(1), and one O(1) atom. In the third O site, O(3) is bonded in a 2-coordinate geometry to two equivalent Tl(1) atoms.