data_TlGaAs2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.29
_cell_length_b   3.29
_cell_length_c   9.3
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   113.05
_symmetry_Int_Tables_number   1
_chemical_formula_structural   TlGaAs2
_chemical_formula_sum   'Tl1 Ga1 As2'
_cell_volume   92.45
_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  0.81  0.0  0.33  1.0
  Ga  Ga2  1  0.0  0.0  0.94  1.0
  As  As0  1  0.0  0.0  0.92  1.0
  As  As1  1  0.81  0.0  0.06  1.0

data_TlGaAs2
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.29
_cell_length_b   3.29
_cell_length_c   9.3
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   113.05
_symmetry_Int_Tables_number   1
_chemical_formula_structural   TlGaAs2
_chemical_formula_sum   'Tl1 Ga1 As2'
_cell_volume   92.45
_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  0.81  0.0  0.33  1.0
  Ga  Ga1  1  0.0  0.0  0.94  1.0
  As  As2  1  0.0  0.0  0.92  1.0
  As  As3  1  0.81  0.0  0.06  1.0

Tl Ga As As
TlGaAs2 crystallizes in the triclinic P1 space group. The structure is zero-dimensional and consists of one TlGaAs2 cluster. Tl(1) is bonded in a single-bond geometry to one As(2) atom. The Tl(1)-As(2) bond length is 2.57 Å. Ga(1) is bonded in a distorted bent 150 degrees geometry to one As(1) and one As(2) atom. The Ga(1)-As(1) bond length is 0.22 Å. The Ga(1)-As(2) bond length is 1.22 Å. There are two inequivalent As sites. In the first As site, As(1) is bonded in a single-bond geometry to one Ga(1) atom. In the second As site, As(2) is bonded in a distorted single-bond geometry to one Tl(1) and one Ga(1) atom.