data_Tl2InGe
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.27
_cell_length_b   5.0
_cell_length_c   6.65
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Tl2InGe
_chemical_formula_sum   'Tl2 In1 Ge1'
_cell_volume   108.89
_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  Tl2  1  0.64  0.5  0.05  1.0
  Tl  Tl3  1  0.64  0.5  0.6  1.0
  In  In1  1  0.0  0.0  0.33  1.0
  Ge  Ge0  1  0.0  0.0  0.0  1.0

data_Tl2InGe
_symmetry_space_group_name_H-M   Pm
_cell_length_a   3.27
_cell_length_b   5.0
_cell_length_c   6.65
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   6
_chemical_formula_structural   Tl2InGe
_chemical_formula_sum   'Tl2 In1 Ge1'
_cell_volume   108.89
_cell_formula_units_Z   1
loop_
 _symmetry_equiv_pos_site_id
 _symmetry_equiv_pos_as_xyz
  1  'x, y, z'
  2  '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  0.64  0.5  0.05  1.0
  Tl  Tl1  1  0.64  0.5  0.6  1.0
  In  In2  1  0.0  0.0  0.33  1.0
  Ge  Ge3  1  0.0  0.0  0.0  1.0

Tl Tl In Ge
Tl Tl In Ge 0 3 o o o 0 3 o + o 0 3 + o o 0 3 + + o 0 0 + o o 0 2 + o o 0 2 + + o 0 1 o o - 0 1 o o o 1 2 o o o 1 2 o + o 1 2 + o o 1 2 + + o 1 1 + o o 1 3 + o + 1 3 + + + 2 3 o o o 
Tl2InGe crystallizes in the monoclinic Pm space group. There are two inequivalent Tl sites. In the first Tl site, Tl(1) is bonded in a 2-coordinate geometry to one Tl(2) and two equivalent Ge(1) atoms. The Tl(1)-Tl(2) bond length is 3.05 Å. Both Tl(1)-Ge(1) bond lengths are 2.79 Å. In the second Tl site, Tl(2) is bonded in a 5-coordinate geometry to one Tl(1), two equivalent Tl(2), and two equivalent In(1) atoms. Both Tl(2)-Tl(2) bond lengths are 3.27 Å. Both Tl(2)-In(1) bond lengths are 3.30 Å. In(1) is bonded in a distorted single-bond geometry to two equivalent Tl(2) and one Ge(1) atom. The In(1)-Ge(1) bond length is 2.16 Å. Ge(1) is bonded in a 3-coordinate geometry to two equivalent Tl(1) and one In(1) atom.