data_TaGa2Sb
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   9.68
_cell_length_b   9.68
_cell_length_c   9.68
_cell_angle_alpha   18.5
_cell_angle_beta   18.5
_cell_angle_gamma   18.5
_symmetry_Int_Tables_number   1
_chemical_formula_structural   TaGa2Sb
_chemical_formula_sum   'Ta1 Ga2 Sb1'
_cell_volume   79.82
_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  0.0  0.0  0.27  1.0
  Ga  Ga0  1  0.0  0.0  0.63  1.0
  Ga  Ga1  1  0.0  0.0  0.91  1.0
  Sb  Sb2  1  0.0  0.0  0.0  1.0

data_TaGa2Sb
_symmetry_space_group_name_H-M   Cm
_cell_length_a   5.39
_cell_length_b   3.11
_cell_length_c   9.68
_cell_angle_alpha   90.0
_cell_angle_beta   100.69
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   8
_chemical_formula_structural   TaGa2Sb
_chemical_formula_sum   'Ta2 Ga4 Sb2'
_cell_volume   159.64
_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
  Ta  Ta0  2  -0.0  0.0  0.73  1.0
  Ga  Ga1  2  -0.0  0.0  0.37  1.0
  Ga  Ga2  2  -0.0  0.0  0.09  1.0
  Sb  Sb3  2  0.0  0.0  0.0  1.0

Ta Ga Ga Sb
Ta Ga Ga Sb 0 0 o + - 0 0 + - o 0 0 + o - 0 3 o o o 0 2 o o - 0 1 o o o 1 1 o + - 1 1 + - o 1 1 + o - 1 3 o o + 1 2 o o o 2 3 o o + 
TaGa2Sb crystallizes in the monoclinic Cm space group. Ta(1) is bonded in a distorted single-bond geometry to one Ga(1) and one Sb(1) atom. The Ta(1)-Ga(1) bond length is 3.50 Å. The Ta(1)-Sb(1) bond length is 2.64 Å. There are two inequivalent Ga sites. In the first Ga site, Ga(1) is bonded to one Ta(1), one Ga(2), and six equivalent Ga(1) atoms to form a mixture of distorted edge and corner-sharing GaTaGa7 hexagonal bipyramids. The Ga(1)-Ga(2) bond length is 2.67 Å. All Ga(1)-Ga(1) bond lengths are 3.11 Å. In the second Ga site, Ga(2) is bonded in a single-bond geometry to one Ga(1) and one Sb(1) atom. The Ga(2)-Sb(1) bond length is 0.87 Å. Sb(1) is bonded in a single-bond geometry to one Ta(1) and one Ga(2) atom.