data_ScTa4Ga
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.53
_cell_length_b   5.53
_cell_length_c   5.53
_cell_angle_alpha   60.0
_cell_angle_beta   60.0
_cell_angle_gamma   60.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   ScTa4Ga
_chemical_formula_sum   'Sc1 Ta4 Ga1'
_cell_volume   119.31
_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
  Sc  Sc1  1  0.0  0.0  0.0  1.0
  Ta  Ta2  1  0.9  0.9  0.92  1.0
  Ta  Ta3  1  0.9  0.92  0.9  1.0
  Ta  Ta4  1  0.92  0.9  0.9  1.0
  Ta  Ta5  1  0.92  0.92  0.92  1.0
  Ga  Ga0  1  0.86  0.86  0.86  1.0

data_ScTa4Ga
_symmetry_space_group_name_H-M   R3m
_cell_length_a   5.53
_cell_length_b   5.53
_cell_length_c   13.54
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   160
_chemical_formula_structural   ScTa4Ga
_chemical_formula_sum   'Sc3 Ta12 Ga3'
_cell_volume   357.92
_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
  Sc  Sc0  3  0.0  0.0  0.0  1.0
  Ta  Ta1  9  0.01  0.01  0.1  1.0
  Ta  Ta2  3  0.0  0.0  0.08  1.0
  Ga  Ga3  3  0.0  0.0  0.14  1.0

Sc Ta Ta Ta Ta Ga
Sc Ta Ta Ta Ta Ga 0 4 - - - 0 3 - - - 0 2 - - - 0 1 - - - 1 3 o o o 1 2 o o o 1 4 o o o 1 5 o o o 2 3 o o o 2 4 o o o 2 5 o o o 3 4 o o o 3 5 o o o 
ScTa4Ga is Copper structured and crystallizes in the trigonal R3m space group. The structure is zero-dimensional and consists of three ScTa4Ga clusters. Sc(1) is bonded in a single-bond geometry to one Ta(2) atom. The Sc(1)-Ta(2) bond length is 1.12 Å. There are two inequivalent Ta sites. In the first Ta site, Ta(1) is bonded in a 2-coordinate geometry to one Ta(2), two equivalent Ta(1), and one Ga(1) atom. The Ta(1)-Ta(2) bond length is 0.20 Å. Both Ta(1)-Ta(1) bond lengths are 0.11 Å. The Ta(1)-Ga(1) bond length is 0.58 Å. In the second Ta site, Ta(2) is bonded in a 4-coordinate geometry to one Sc(1) and three equivalent Ta(1) atoms. Ga(1) is bonded in a 3-coordinate geometry to three equivalent Ta(1) atoms.