data_Y5Tl
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.61
_cell_length_b   3.61
_cell_length_c   14.28
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Y5Tl
_chemical_formula_sum   'Y5 Tl1'
_cell_volume   185.8
_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
  Y  Y1  1  0.0  0.0  0.24  1.0
  Y  Y2  1  0.8  0.8  0.77  1.0
  Y  Y3  1  0.0  0.0  0.0  1.0
  Y  Y4  1  0.8  0.8  0.51  1.0
  Y  Y5  1  0.0  0.0  0.03  1.0
  Tl  Tl0  1  0.8  0.8  0.14  1.0

data_Y5Tl
_symmetry_space_group_name_H-M   Cm
_cell_length_a   5.1
_cell_length_b   5.1
_cell_length_c   14.28
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   8
_chemical_formula_structural   Y5Tl
_chemical_formula_sum   'Y10 Tl2'
_cell_volume   371.59
_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
  Y  Y0  2  0.0  0.0  0.0  1.0
  Y  Y1  2  0.0  0.0  0.03  1.0
  Y  Y2  2  0.0  0.0  0.24  1.0
  Y  Y3  2  0.3  0.5  0.51  1.0
  Y  Y4  2  0.3  0.5  0.77  1.0
  Tl  Tl5  2  0.3  0.5  0.14  1.0

Y Y Y Y Y Tl
Y Y Y Y Y Tl 0 5 - - o 0 3 - - o 1 1 + o o 1 1 o + o 1 3 o o o 1 4 + + + 1 2 + + + 2 4 o o o 3 3 + o o 3 3 o + o 4 5 - - o 
Y5Tl crystallizes in the monoclinic Cm space group. There are six inequivalent Y sites. In the first Y site, Y(1) is bonded in a single-bond geometry to one Y(4) and one Tl(1) atom. The Y(1)-Y(4) bond length is 3.87 Å. The Y(1)-Tl(1) bond length is 1.81 Å. In the second Y site, Y(2) is bonded to one Y(3), one Y(4), and four equivalent Y(2) atoms to form a mixture of edge and corner-sharing YY6 octahedra. The corner-sharing octahedra are not tilted. The Y(2)-Y(3) bond length is 3.43 Å. The Y(2)-Y(4) bond length is 3.79 Å. All Y(2)-Y(2) bond lengths are 3.61 Å. In the third Y site, Y(3) is bonded in a single-bond geometry to one Y(2) and one Y(5) atom. The Y(3)-Y(5) bond length is 0.46 Å. In the fourth Y site, Y(4) is bonded to one Y(1), one Y(2), and four equivalent Y(4) atoms to form a mixture of edge and corner-sharing YY6 octahedra. The corner-sharing octahedra are not tilted. All Y(4)-Y(4) bond lengths are 3.61 Å. In the fifth Y site, Y(5) is bonded in a bent 150 degrees geometry to one Y(3) and one Tl(1) atom. The Y(5)-Tl(1) bond length is 1.81 Å. In the sixth Y site, Y(4) is bonded to one Y(1), one Y(2), and four equivalent Y(4) atoms to form a mixture of edge and corner-sharing YY6 octahedra. The corner-sharing octahedra are not tilted. The Y(4)-Y(1) bond length is 3.87 Å. The Y(4)-Y(2) bond length is 3.79 Å. Tl(1) is bonded in a bent 120 degrees geometry to one Y(1) and one Y(5) atom.