data_BaScGa2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.26
_cell_length_b   5.26
_cell_length_c   5.26
_cell_angle_alpha   60.0
_cell_angle_beta   60.0
_cell_angle_gamma   60.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   BaScGa2
_chemical_formula_sum   'Ba1 Sc1 Ga2'
_cell_volume   103.18
_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
  Ba  Ba0  1  0.86  0.86  0.86  1.0
  Sc  Sc3  1  0.0  0.0  0.0  1.0
  Ga  Ga1  1  0.58  0.58  0.58  1.0
  Ga  Ga2  1  0.72  0.72  0.72  1.0

data_BaScGa2
_symmetry_space_group_name_H-M   R3m
_cell_length_a   5.26
_cell_length_b   5.26
_cell_length_c   12.9
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   160
_chemical_formula_structural   BaScGa2
_chemical_formula_sum   'Ba3 Sc3 Ga6'
_cell_volume   309.55
_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
  Ba  Ba0  3  0.0  0.0  0.14  1.0
  Sc  Sc1  3  0.0  0.0  1.0  1.0
  Ga  Ga2  3  0.0  0.0  0.28  1.0
  Ga  Ga3  3  0.0  0.0  0.42  1.0

Ba Sc Ga Ga
BaScGa2 crystallizes in the trigonal R3m space group. Ba(1) is bonded in a distorted linear geometry to one Sc(1), one Ga(2), and three equivalent Ga(1) atoms. The Ba(1)-Sc(1) bond length is 1.79 Å. The Ba(1)-Ga(2) bond length is 1.79 Å. All Ba(1)-Ga(1) bond lengths are 3.12 Å. Sc(1) is bonded in a single-bond geometry to one Ba(1) atom. There are two inequivalent Ga sites. In the first Ga site, Ga(1) is bonded to three equivalent Ba(1) and one Ga(2) atom to form distorted corner-sharing GaBa3Ga tetrahedra. The Ga(1)-Ga(2) bond length is 1.79 Å. In the second Ga site, Ga(2) is bonded in a distorted single-bond geometry to one Ba(1) and one Ga(1) atom.