data_TlIn2As
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.79
_cell_length_b   3.79
_cell_length_c   7.54
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   TlIn2As
_chemical_formula_sum   'Tl1 In2 As1'
_cell_volume   108.48
_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  0.9  0.9  0.85  1.0
  In  In1  1  0.9  0.9  0.25  1.0
  In  In2  1  0.0  0.0  0.62  1.0
  As  As0  1  0.0  0.0  0.13  1.0

data_TlIn2As
_symmetry_space_group_name_H-M   Cm
_cell_length_a   5.36
_cell_length_b   5.36
_cell_length_c   7.54
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   8
_chemical_formula_structural   TlIn2As
_chemical_formula_sum   'Tl2 In4 As2'
_cell_volume   216.96
_cell_formula_units_Z   2
loop_
 _symmetry_equiv_pos_site_id
 _symmetry_equiv_pos_as_xyz
  1  'x, y, z'
  2  'x, -y, z'
  3  'x+1/2, y+1/2, z'
  4  'x+1/2, -y+1/2, 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  2  0.4  0.5  0.85  1.0
  In  In1  2  0.0  0.0  0.62  1.0
  In  In2  2  0.4  0.5  0.25  1.0
  As  As3  2  0.0  0.0  0.13  1.0

Tl In In As
Tl In In As 0 2 + + o 1 3 + + o 
TlIn2As is Indium-like structured and crystallizes in the monoclinic Cm space group. The structure is zero-dimensional and consists of two TlIn2As clusters. Tl(1) is bonded in a bent 150 degrees geometry to one In(2) and one As(1) atom. The Tl(1)-In(2) bond length is 1.80 Å. The Tl(1)-As(1) bond length is 2.18 Å. There are two inequivalent In sites. In the first In site, In(1) is bonded in a single-bond geometry to one As(1) atom. The In(1)-As(1) bond length is 1.09 Å. In the second In site, In(2) is bonded in a single-bond geometry to one Tl(1) atom. As(1) is bonded in a 2-coordinate geometry to one Tl(1) and one In(1) atom.