data_TlFe2Mo
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.43
_cell_length_b   4.43
_cell_length_c   3.18
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   97.42
_symmetry_Int_Tables_number   1
_chemical_formula_structural   TlFe2Mo
_chemical_formula_sum   'Tl1 Fe2 Mo1'
_cell_volume   61.89
_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
  Tl  Tl3  1  0.93  0.0  0.0  1.0
  Fe  Fe0  1  0.46  0.33  0.59  1.0
  Fe  Fe1  1  0.46  0.67  0.59  1.0
  Mo  Mo2  1  0.0  0.0  0.0  1.0

data_TlFe2Mo
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.18
_cell_length_b   4.43
_cell_length_c   4.43
_cell_angle_alpha   97.42
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   TlFe2Mo
_chemical_formula_sum   'Tl1 Fe2 Mo1'
_cell_volume   61.89
_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
  Tl  Tl0  1  0.0  0.93  0.0  1.0
  Fe  Fe1  1  0.59  0.46  0.33  1.0
  Fe  Fe2  1  0.59  0.46  0.67  1.0
  Mo  Mo3  1  0.0  0.0  0.0  1.0

Tl Fe Fe Mo
Tl Fe Fe Mo 0 3 + o o 1 2 o o o 
MoFe2Tl crystallizes in the triclinic P1 space group. Mo(1) is bonded in a single-bond geometry to one Fe(1), two equivalent Fe(2), and one Tl(1) atom. The Mo(1)-Fe(1) bond length is 2.71 Å. There is one shorter (2.98 Å) and one longer (3.27 Å) Mo(1)-Fe(2) bond length. The Mo(1)-Tl(1) bond length is 0.33 Å. There are two inequivalent Fe sites. In the first Fe site, Fe(1) is bonded in a 2-coordinate geometry to one Mo(1) and two equivalent Fe(2) atoms. There is one shorter (1.47 Å) and one longer (2.97 Å) Fe(1)-Fe(2) bond length. In the second Fe site, Fe(2) is bonded in a 8-coordinate geometry to two equivalent Mo(1), two equivalent Fe(1), two equivalent Fe(2), and two equivalent Tl(1) atoms. Both Fe(2)-Fe(2) bond lengths are 3.18 Å. There is one shorter (2.71 Å) and one longer (3.02 Å) Fe(2)-Tl(1) bond length. Tl(1) is bonded in a single-bond geometry to one Mo(1) and two equivalent Fe(2) atoms.