data_ScTl2Mo
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.14
_cell_length_b   5.12
_cell_length_c   5.31
_cell_angle_alpha   90.0
_cell_angle_beta   92.57
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   ScTl2Mo
_chemical_formula_sum   'Sc1 Tl2 Mo1'
_cell_volume   85.29
_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
  Sc  Sc1  1  0.84  0.0  0.07  1.0
  Tl  Tl2  1  0.62  0.56  0.1  1.0
  Tl  Tl3  1  0.55  0.0  0.52  1.0
  Mo  Mo0  1  0.26  0.56  0.55  1.0

data_ScTl2Mo
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.14
_cell_length_b   5.12
_cell_length_c   5.31
_cell_angle_alpha   90.0
_cell_angle_beta   92.57
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   ScTl2Mo
_chemical_formula_sum   'Sc1 Tl2 Mo1'
_cell_volume   85.29
_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
  Sc  Sc0  1  0.84  0.0  0.07  1.0
  Tl  Tl1  1  0.55  0.0  0.52  1.0
  Tl  Tl2  1  0.62  0.56  0.1  1.0
  Mo  Mo3  1  0.26  0.56  0.55  1.0

Sc Tl Tl Mo
Sc Tl Tl Mo 0 1 o - o 0 1 o o o 0 2 o o - 0 2 o o o 0 2 + o o 1 3 o o - 1 3 o o o 1 3 + o o 1 2 o + o 1 1 + o o 2 3 o - o 2 3 o o o 2 3 + - o 2 2 + o o 3 3 + o o 
ScMoTl2 crystallizes in the triclinic P1 space group. Sc(1) is bonded in a 4-coordinate geometry to two equivalent Tl(1) and two equivalent Tl(2) atoms. There is one shorter (2.37 Å) and one longer (2.95 Å) Sc(1)-Tl(1) bond length. There is one shorter (2.58 Å) and one longer (3.03 Å) Sc(1)-Tl(2) bond length. Mo(1) is bonded in a 6-coordinate geometry to three equivalent Tl(1) and three equivalent Tl(2) atoms. There are a spread of Mo(1)-Tl(1) bond distances ranging from 2.66-3.11 Å. There are a spread of Mo(1)-Tl(2) bond distances ranging from 2.44-3.18 Å. There are two inequivalent Tl sites. In the first Tl site, Tl(1) is bonded in a 5-coordinate geometry to two equivalent Sc(1) and three equivalent Mo(1) atoms. In the second Tl site, Tl(2) is bonded in a 4-coordinate geometry to two equivalent Sc(1) and three equivalent Mo(1) atoms.