data_TaGe2Sb
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.83
_cell_length_b   4.83
_cell_length_c   4.83
_cell_angle_alpha   60.0
_cell_angle_beta   60.0
_cell_angle_gamma   60.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   TaGe2Sb
_chemical_formula_sum   'Ta1 Ge2 Sb1'
_cell_volume   79.85
_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  0.13  0.13  0.13  1.0
  Ge  Ge0  1  0.0  0.0  0.0  1.0
  Ge  Ge1  1  0.71  0.71  0.71  1.0
  Sb  Sb2  1  0.42  0.42  0.42  1.0

data_TaGe2Sb
_symmetry_space_group_name_H-M   R3m
_cell_length_a   4.83
_cell_length_b   4.83
_cell_length_c   11.84
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   160
_chemical_formula_structural   TaGe2Sb
_chemical_formula_sum   'Ta3 Ge6 Sb3'
_cell_volume   239.56
_cell_formula_units_Z   3
loop_
 _symmetry_equiv_pos_site_id
 _symmetry_equiv_pos_as_xyz
  1  'x, y, z'
  2  '-y, x-y, z'
  3  '-x+y, -x, z'
  4  '-y, -x, z'
  5  '-x+y, y, z'
  6  'x, x-y, z'
  7  'x+1/3, y+2/3, z+2/3'
  8  '-y+1/3, x-y+2/3, z+2/3'
  9  '-x+y+1/3, -x+2/3, z+2/3'
  10  '-y+1/3, -x+2/3, z+2/3'
  11  '-x+y+1/3, y+2/3, z+2/3'
  12  'x+1/3, x-y+2/3, z+2/3'
  13  'x+2/3, y+1/3, z+1/3'
  14  '-y+2/3, x-y+1/3, z+1/3'
  15  '-x+y+2/3, -x+1/3, z+1/3'
  16  '-y+2/3, -x+1/3, z+1/3'
  17  '-x+y+2/3, y+1/3, z+1/3'
  18  'x+2/3, x-y+1/3, z+1/3'
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  3  0.0  0.0  0.87  1.0
  Ge  Ge1  3  0.0  0.0  0.0  1.0
  Ge  Ge2  3  0.0  0.0  0.29  1.0
  Sb  Sb3  3  0.0  0.0  0.58  1.0

Ta Ge Ge Sb
TaGe2Sb crystallizes in the trigonal R3m space group. Ta(1) is bonded in a single-bond geometry to one Ge(1), three equivalent Ge(2), and four equivalent Sb(1) atoms. The Ta(1)-Ge(1) bond length is 1.50 Å. All Ta(1)-Ge(2) bond lengths are 2.96 Å. There are three shorter (2.84 Å) and one longer (3.45 Å) Ta(1)-Sb(1) bond length. There are two inequivalent Ge sites. In the first Ge site, Ge(1) is bonded in a single-bond geometry to one Ta(1), three equivalent Ge(2), and three equivalent Sb(1) atoms. All Ge(1)-Ge(2) bond lengths are 2.84 Å. All Ge(1)-Sb(1) bond lengths are 2.96 Å. In the second Ge site, Ge(2) is bonded in a 9-coordinate geometry to three equivalent Ta(1), three equivalent Ge(1), and three equivalent Sb(1) atoms. All Ge(2)-Sb(1) bond lengths are 2.84 Å. Sb(1) is bonded in a 10-coordinate geometry to four equivalent Ta(1), three equivalent Ge(1), and three equivalent Ge(2) atoms.