data_NdTl2O4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.96
_cell_length_b   6.96
_cell_length_c   6.96
_cell_angle_alpha   60.0
_cell_angle_beta   60.0
_cell_angle_gamma   60.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   NdTl2O4
_chemical_formula_sum   'Nd2 Tl4 O8'
_cell_volume   238.37
_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
  Nd  Nd0  1  0.0  0.0  0.0  1.0
  Nd  Nd1  1  0.46  0.46  0.46  1.0
  Tl  Tl10  1  0.69  0.69  0.15  1.0
  Tl  Tl11  1  0.69  0.15  0.69  1.0
  Tl  Tl12  1  0.15  0.15  0.15  1.0
  Tl  Tl13  1  0.15  0.69  0.69  1.0
  O  O2  1  0.77  0.77  0.77  1.0
  O  O3  1  0.77  0.08  0.08  1.0
  O  O4  1  0.08  0.77  0.08  1.0
  O  O5  1  0.23  0.23  0.54  1.0
  O  O6  1  0.08  0.08  0.77  1.0
  O  O7  1  0.23  0.54  0.23  1.0
  O  O8  1  0.54  0.23  0.23  1.0
  O  O9  1  0.54  0.54  0.54  1.0

data_NdTl2O4
_symmetry_space_group_name_H-M   R3m
_cell_length_a   6.96
_cell_length_b   6.96
_cell_length_c   17.05
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   160
_chemical_formula_structural   NdTl2O4
_chemical_formula_sum   'Nd6 Tl12 O24'
_cell_volume   715.1
_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
  Nd  Nd0  3  0.0  0.0  0.0  1.0
  Nd  Nd1  3  0.0  0.0  0.54  1.0
  Tl  Tl2  9  0.03  0.51  0.82  1.0
  Tl  Tl3  3  0.0  0.0  0.85  1.0
  O  O4  9  0.1  0.21  0.67  1.0
  O  O5  9  0.21  0.1  0.03  1.0
  O  O6  3  0.0  0.0  0.23  1.0
  O  O7  3  0.0  0.0  0.46  1.0

Nd Nd Tl Tl Tl Tl O O O O O O O O
Nd Nd Tl Tl Tl Tl O O O O O O O O 0 8 o - o 0 7 - o o 0 10 o o - 0 4 o o o 1 13 o o o 1 2 o o o 1 3 o o o 1 5 o o o 2 13 o o o 2 6 o o - 2 4 + o o 2 4 o + o 3 6 o - o 3 13 o o o 3 4 + o o 3 4 o o + 4 10 o o - 4 10 o o o 4 11 o - o 4 11 o o o 4 8 o - o 4 8 o o o 4 7 - o o 4 7 o o o 4 5 o - o 4 5 o o - 4 12 - o o 4 12 o o o 4 9 o o - 4 9 o o o 5 6 - o o 5 13 o o o 7 12 o o o 8 11 o o o 9 10 o o o 
NdTl2O4 crystallizes in the trigonal R3m space group. There are two inequivalent Nd sites. In the first Nd site, Nd(1) is bonded in a trigonal non-coplanar geometry to one Tl(2) and three equivalent O(2) atoms. The Nd(1)-Tl(2) bond length is 2.58 Å. All Nd(1)-O(2) bond lengths are 1.33 Å. In the second Nd site, Nd(2) is bonded in a single-bond geometry to three equivalent Tl(1), one O(4), and three equivalent O(3) atoms. All Nd(2)-Tl(1) bond lengths are 2.33 Å. The Nd(2)-O(4) bond length is 1.31 Å. All Nd(2)-O(3) bond lengths are 2.56 Å. There are two inequivalent Tl sites. In the first Tl site, Tl(1) is bonded in a 5-coordinate geometry to one Nd(2), one O(1), one O(4), and two equivalent O(2) atoms. The Tl(1)-O(1) bond length is 2.29 Å. The Tl(1)-O(4) bond length is 2.21 Å. Both Tl(1)-O(2) bond lengths are 2.74 Å. In the second Tl site, Tl(2) is bonded in a single-bond geometry to one Nd(1) atom. There are four inequivalent O sites. In the first O site, O(1) is bonded in a distorted T-shaped geometry to three equivalent Tl(1) atoms. In the second O site, O(2) is bonded in a single-bond geometry to one Nd(1), two equivalent Tl(1), and one O(3) atom. The O(2)-O(3) bond length is 1.56 Å. In the third O site, O(3) is bonded in a distorted bent 120 degrees geometry to one Nd(2) and one O(2) atom. In the fourth O site, O(4) is bonded in a single-bond geometry to one Nd(2) and three equivalent Tl(1) atoms.