The material structure described by Y3Tl5 crystallizes in the orthorhombic Cmcm space group. There are two inequivalent Y sites. In the first Y site, Y(1) is bonded in a 10-coordinate geometry to two equivalent Tl(2), four equivalent Tl(1), and four equivalent Tl(3) atoms. In the second Y site, Y(2) is bonded in a 9-coordinate geometry to one Tl(2), four equivalent Tl(1), and four equivalent Tl(3) atoms. There are three inequivalent Tl sites. In the first Tl site, Tl(1) is bonded in a 10-coordinate geometry to two equivalent Y(2), four equivalent Y(1), two equivalent Tl(2), and two equivalent Tl(3) atoms. In the second Tl site, Tl(2) is bonded in a 11-coordinate geometry to one Y(2), four equivalent Y(1), two equivalent Tl(3), and four equivalent Tl(1) atoms. In the third Tl site, Tl(3) is bonded in a 10-coordinate geometry to two equivalent Y(2), four equivalent Y(1), one Tl(2), one Tl(3), and two equivalent Tl(1) atoms. is represented by the Crystallographic Information File (CIF) [CIF]
data_Y3Tl5
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.442
_cell_length_b   6.442
_cell_length_c   10.507
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   101.720
_symmetry_Int_Tables_number   1
_cell_volume   426.986
_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
  Y  Y0  1  0.204  0.796  0.000  1.0
  Y  Y1  1  0.796  0.204  0.000  1.0
  Y  Y2  1  0.796  0.204  0.500  1.0
  Y  Y3  1  0.204  0.796  0.500  1.0
  Y  Y4  1  0.617  0.617  0.250  1.0
  Y  Y5  1  0.383  0.383  0.750  1.0
  Tl  Tl6  1  0.514  0.073  0.250  1.0
  Tl  Tl7  1  0.486  0.927  0.750  1.0
  Tl  Tl8  1  0.073  0.514  0.250  1.0
  Tl  Tl9  1  0.927  0.486  0.750  1.0
  Tl  Tl10  1  0.006  0.006  0.250  1.0
  Tl  Tl11  1  0.994  0.994  0.750  1.0
  Tl  Tl12  1  0.305  0.305  0.039  1.0
  Tl  Tl13  1  0.695  0.695  0.961  1.0
  Tl  Tl14  1  0.695  0.695  0.539  1.0
  Tl  Tl15  1  0.305  0.305  0.461  1.0
[/CIF]
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The material structure described by Y3Tl5 crystallizes in the orthorhombic Cmcm space group. There are two inequivalent Y sites. In the first Y site, Y(1) is bonded in a 10-coordinate geometry to two equivalent Tl(2), four equivalent Tl(1), and four equivalent Tl(3) atoms. In the second Y site, Y(2) is bonded in a 9-coordinate geometry to one Tl(2), four equivalent Tl(1), and four equivalent Tl(3) atoms. There are three inequivalent Tl sites. In the first Tl site, Tl(1) is bonded in a 10-coordinate geometry to two equivalent Y(2), four equivalent Y(1), two equivalent Tl(2), and two equivalent Tl(3) atoms. In the second Tl site, Tl(2) is bonded in a 11-coordinate geometry to one Y(2), four equivalent Y(1), two equivalent Tl(3), and four equivalent Tl(1) atoms. In the third Tl site, Tl(3) is bonded in a 10-coordinate geometry to two equivalent Y(2), four equivalent Y(1), one Tl(2), one Tl(3), and two equivalent Tl(1) atoms. is represented by the Crystallographic Information File (CIF) [CIF]
data_Y3Tl5
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.442
_cell_length_b   6.442
_cell_length_c   10.507
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   101.720
_symmetry_Int_Tables_number   1
_cell_volume   426.986
_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
  Y  Y0  1  0.204  0.796  0.000  1.0
  Y  Y1  1  0.796  0.204  0.000  1.0
  Y  Y2  1  0.796  0.204  0.500  1.0
  Y  Y3  1  0.204  0.796  0.500  1.0
  Y  Y4  1  0.617  0.617  0.250  1.0
  Y  Y5  1  0.383  0.383  0.750  1.0
  Tl  Tl6  1  0.514  0.073  0.250  1.0
  Tl  Tl7  1  0.486  0.927  0.750  1.0
  Tl  Tl8  1  0.073  0.514  0.250  1.0
  Tl  Tl9  1  0.927  0.486  0.750  1.0
  Tl  Tl10  1  0.006  0.006  0.250  1.0
  Tl  Tl11  1  0.994  0.994  0.750  1.0
  Tl  Tl12  1  0.305  0.305  0.039  1.0
  Tl  Tl13  1  0.695  0.695  0.961  1.0
  Tl  Tl14  1  0.695  0.695  0.539  1.0
  Tl  Tl15  1  0.305  0.305  0.461  1.0
[/CIF]
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