data_TlAs2Br
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.55
_cell_length_b   6.55
_cell_length_c   6.55
_cell_angle_alpha   149.43
_cell_angle_beta   135.67
_cell_angle_gamma   54.81
_symmetry_Int_Tables_number   1
_chemical_formula_structural   TlAs2Br
_chemical_formula_sum   'Tl1 As2 Br1'
_cell_volume   99.26
_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  0.0  0.0  0.82  1.0
  As  As0  1  0.73  0.0  0.22  1.0
  As  As1  1  0.0  0.47  0.6  1.0
  Br  Br2  1  0.0  0.0  0.0  1.0

data_TlAs2Br
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.45
_cell_length_b   4.94
_cell_length_c   6.55
_cell_angle_alpha   112.16
_cell_angle_beta   105.29
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   TlAs2Br
_chemical_formula_sum   'Tl1 As2 Br1'
_cell_volume   99.26
_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  0.18  0.18  0.18  1.0
  As  As1  1  0.4  0.87  0.87  1.0
  As  As2  1  0.51  0.78  0.51  1.0
  Br  Br3  1  0.0  0.0  0.0  1.0

Tl As As Br
Tl As As Br 0 3 o o + 0 1 - o o 1 2 + o o 2 3 o + + 2 3 o o o 
TlAs2Br crystallizes in the triclinic P1 space group. Tl(1) is bonded in a single-bond geometry to two equivalent As(1) and one Br(1) atom. There is one shorter (2.93 Å) and one longer (3.42 Å) Tl(1)-As(1) bond length. The Tl(1)-Br(1) bond length is 1.21 Å. There are two inequivalent As sites. In the first As site, As(1) is bonded in a 4-coordinate geometry to two equivalent Tl(1), one As(2), and one Br(1) atom. The As(1)-As(2) bond length is 2.37 Å. The As(1)-Br(1) bond length is 2.97 Å. In the second As site, As(2) is bonded in a distorted bent 120 degrees geometry to one As(1) and two equivalent Br(1) atoms. There is one shorter (1.80 Å) and one longer (2.02 Å) As(2)-Br(1) bond length. Br(1) is bonded in a 3-coordinate geometry to one Tl(1), one As(1), and two equivalent As(2) atoms.