data_YTl2Mo
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.42
_cell_length_b   5.42
_cell_length_c   3.27
_cell_angle_alpha   91.83
_cell_angle_beta   91.83
_cell_angle_gamma   108.82
_symmetry_Int_Tables_number   1
_chemical_formula_structural   YTl2Mo
_chemical_formula_sum   'Y1 Tl2 Mo1'
_cell_volume   90.79
_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  Y3  1  0.0  0.0  0.0  1.0
  Tl  Tl1  1  0.49  0.21  0.63  1.0
  Tl  Tl2  1  0.49  0.79  0.63  1.0
  Mo  Mo0  1  0.16  0.0  0.0  1.0

data_YTl2Mo
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.27
_cell_length_b   5.42
_cell_length_c   5.42
_cell_angle_alpha   108.82
_cell_angle_beta   91.83
_cell_angle_gamma   91.83
_symmetry_Int_Tables_number   1
_chemical_formula_structural   YTl2Mo
_chemical_formula_sum   'Y1 Tl2 Mo1'
_cell_volume   90.79
_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  Y0  1  0.0  0.0  0.0  1.0
  Tl  Tl1  1  0.63  0.49  0.79  1.0
  Tl  Tl2  1  0.63  0.49  0.21  1.0
  Mo  Mo3  1  0.0  0.16  0.0  1.0

Y Tl Tl Mo
YMoTl2 crystallizes in the triclinic P1 space group. Y(1) is bonded in a single-bond geometry to one Mo(1) and two equivalent Tl(2) atoms. The Y(1)-Mo(1) bond length is 0.85 Å. There is one shorter (2.84 Å) and one longer (3.42 Å) Y(1)-Tl(2) bond length. Mo(1) is bonded in a distorted single-bond geometry to one Y(1), two equivalent Tl(1), and two equivalent Tl(2) atoms. There is one shorter (2.21 Å) and one longer (2.65 Å) Mo(1)-Tl(1) bond length. There is one shorter (2.70 Å) and one longer (3.15 Å) Mo(1)-Tl(2) bond length. There are two inequivalent Tl sites. In the first Tl site, Tl(1) is bonded in a 3-coordinate geometry to two equivalent Mo(1) and two equivalent Tl(2) atoms. There is one shorter (2.23 Å) and one longer (3.20 Å) Tl(1)-Tl(2) bond length. In the second Tl site, Tl(2) is bonded in a 8-coordinate geometry to two equivalent Y(1), two equivalent Mo(1), two equivalent Tl(1), and two equivalent Tl(2) atoms. Both Tl(2)-Tl(2) bond lengths are 3.27 Å.