data_Y2Tl
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.42
_cell_length_b   7.42
_cell_length_c   7.42
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Y2Tl
_chemical_formula_sum   'Y8 Tl4'
_cell_volume   408.42
_cell_formula_units_Z   4
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
  Y  Y4  1  0.21  0.92  0.21  1.0
  Y  Y5  1  0.21  0.5  0.21  1.0
  Y  Y6  1  0.92  0.21  0.21  1.0
  Y  Y7  1  0.5  0.21  0.21  1.0
  Y  Y8  1  0.21  0.21  0.92  1.0
  Y  Y9  1  0.21  0.21  0.5  1.0
  Y  Y10  1  0.5  0.5  0.5  1.0
  Y  Y11  1  0.92  0.92  0.92  1.0
  Tl  Tl0  1  0.71  0.0  0.71  1.0
  Tl  Tl1  1  0.0  0.71  0.71  1.0
  Tl  Tl2  1  0.0  0.0  0.0  1.0
  Tl  Tl3  1  0.71  0.71  0.0  1.0

data_Y2Tl
_symmetry_space_group_name_H-M   R3m
_cell_length_a   10.49
_cell_length_b   10.49
_cell_length_c   12.85
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   160
_chemical_formula_structural   Y2Tl
_chemical_formula_sum   'Y24 Tl12'
_cell_volume   1225.25
_cell_formula_units_Z   12
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
  Y  Y0  9  0.1  0.2  0.11  1.0
  Y  Y1  9  0.2  0.1  0.31  1.0
  Y  Y2  3  0.0  0.0  0.5  1.0
  Y  Y3  3  0.0  0.0  0.92  1.0
  Tl  Tl4  9  0.19  0.1  0.81  1.0
  Tl  Tl5  3  0.0  0.0  0.0  1.0

Y Y Y Y Y Y Y Y Tl Tl Tl Tl
Y2Tl is Ullmanite-derived structured and crystallizes in the trigonal R3 space group. There are four inequivalent Y sites. In the first Y site, Y(1) is bonded in a single-bond geometry to three equivalent Y(2) and one Tl(2) atom. There are two shorter (3.07 Å) and one longer (3.08 Å) Y(1)-Y(2) bond length. The Y(1)-Tl(2) bond length is 2.28 Å. In the second Y site, Y(2) is bonded in a distorted hexagonal planar geometry to one Y(3), two equivalent Y(2), and three equivalent Y(1) atoms. The Y(2)-Y(3) bond length is 3.07 Å. Both Y(2)-Y(2) bond lengths are 3.07 Å. In the third Y site, Y(3) is bonded in a 3-coordinate geometry to three equivalent Y(2) atoms. In the fourth Y site, Y(4) is bonded in a distorted single-bond geometry to one Tl(2) and three equivalent Tl(1) atoms. The Y(4)-Tl(2) bond length is 1.06 Å. All Y(4)-Tl(1) bond lengths are 2.26 Å. There are two inequivalent Tl sites. In the first Tl site, Tl(1) is bonded in a single-bond geometry to one Y(4) atom. In the second Tl site, Tl(2) is bonded in a distorted single-bond geometry to one Y(4) and three equivalent Y(1) atoms.