data_TaSi2Br
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.05
_cell_length_b   4.05
_cell_length_c   7.33
_cell_angle_alpha   107.13
_cell_angle_beta   107.13
_cell_angle_gamma   49.94
_symmetry_Int_Tables_number   1
_chemical_formula_structural   TaSi2Br
_chemical_formula_sum   'Ta1 Si2 Br1'
_cell_volume   87.15
_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
  Ta  Ta3  1  0.87  0.0  0.99  1.0
  Si  Si1  1  0.81  0.0  0.86  1.0
  Si  Si2  1  0.97  0.0  0.65  1.0
  Br  Br0  1  0.81  0.0  0.91  1.0

data_TaSi2Br
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.42
_cell_length_b   4.05
_cell_length_c   7.26
_cell_angle_alpha   74.89
_cell_angle_beta   76.37
_cell_angle_gamma   65.03
_symmetry_Int_Tables_number   1
_chemical_formula_structural   TaSi2Br
_chemical_formula_sum   'Ta1 Si2 Br1'
_cell_volume   87.15
_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
  Ta  Ta0  1  0.0  0.88  0.99  1.0
  Si  Si1  1  0.0  0.32  0.65  1.0
  Si  Si2  1  0.0  0.95  0.86  1.0
  Br  Br3  1  0.0  0.9  0.91  1.0

Ta Si Si Br
TaSi2Br crystallizes in the triclinic P1 space group. The structure is zero-dimensional and consists of one TaSi2Br cluster. Ta(1) is bonded in a single-bond geometry to one Br(1) atom. The Ta(1)-Br(1) bond length is 0.60 Å. There are two inequivalent Si sites. In the first Si site, Si(1) is bonded in a single-bond geometry to one Si(2) and one Br(1) atom. The Si(1)-Si(2) bond length is 1.88 Å. The Si(1)-Br(1) bond length is 0.33 Å. In the second Si site, Si(2) is bonded in a single-bond geometry to one Si(1) atom. Br(1) is bonded in a bent 150 degrees geometry to one Ta(1) and one Si(1) atom.