data_ZrTl2Mo
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.04
_cell_length_b   4.8
_cell_length_c   5.99
_cell_angle_alpha   90.0
_cell_angle_beta   103.66
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   ZrTl2Mo
_chemical_formula_sum   'Zr1 Tl2 Mo1'
_cell_volume   85.06
_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
  Zr  Zr3  1  0.0  0.0  0.0  1.0
  Tl  Tl1  1  0.93  0.4  0.32  1.0
  Tl  Tl2  1  0.7  0.4  0.5  1.0
  Mo  Mo0  1  0.81  0.0  0.91  1.0

data_ZrTl2Mo
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.04
_cell_length_b   4.8
_cell_length_c   5.99
_cell_angle_alpha   90.0
_cell_angle_beta   103.66
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   ZrTl2Mo
_chemical_formula_sum   'Zr1 Tl2 Mo1'
_cell_volume   85.06
_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
  Zr  Zr0  1  0.0  0.0  0.0  1.0
  Tl  Tl1  1  0.7  0.4  0.5  1.0
  Tl  Tl2  1  0.93  0.4  0.32  1.0
  Mo  Mo3  1  0.81  0.0  0.91  1.0

Zr Tl Tl Mo
ZrMoTl2 crystallizes in the triclinic P1 space group. Zr(1) is bonded in a single-bond geometry to one Mo(1) and two equivalent Tl(1) atoms. The Zr(1)-Mo(1) bond length is 0.67 Å. There is one shorter (2.77 Å) and one longer (3.51 Å) Zr(1)-Tl(1) bond length. Mo(1) is bonded in a single-bond geometry to one Zr(1) and one Tl(2) atom. The Mo(1)-Tl(2) bond length is 3.07 Å. There are two inequivalent Tl sites. In the first Tl site, Tl(1) is bonded in a 4-coordinate geometry to two equivalent Zr(1) and two equivalent Tl(2) atoms. There is one shorter (1.40 Å) and one longer (2.36 Å) Tl(1)-Tl(2) bond length. In the second Tl site, Tl(2) is bonded in a 3-coordinate geometry to one Mo(1) and two equivalent Tl(1) atoms.