data_BaYTaGa
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.16
_cell_length_b   5.16
_cell_length_c   5.16
_cell_angle_alpha   60.0
_cell_angle_beta   60.0
_cell_angle_gamma   60.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   BaYTaGa
_chemical_formula_sum   'Ba1 Y1 Ta1 Ga1'
_cell_volume   97.36
_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  0.65  0.65  0.65  1.0
  Y  Y3  1  0.83  0.83  0.83  1.0
  Ta  Ta2  1  0.48  0.48  0.48  1.0
  Ga  Ga1  1  0.0  0.0  0.0  1.0

data_BaYTaGa
_symmetry_space_group_name_H-M   R3m
_cell_length_a   5.16
_cell_length_b   5.16
_cell_length_c   12.65
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   160
_chemical_formula_structural   BaYTaGa
_chemical_formula_sum   'Ba3 Y3 Ta3 Ga3'
_cell_volume   292.08
_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  0.35  1.0
  Y  Y1  3  0.0  0.0  0.17  1.0
  Ta  Ta2  3  0.0  0.0  0.52  1.0
  Ga  Ga3  3  0.0  0.0  0.0  1.0

Ba Y Ta Ga
BaYTaGa crystallizes in the trigonal R3m space group. Ba(1) is bonded to one Y(1), one Ta(1), and three equivalent Ga(1) atoms to form distorted corner-sharing BaYTaGa3 trigonal bipyramids. The Ba(1)-Y(1) bond length is 2.21 Å. The Ba(1)-Ta(1) bond length is 2.21 Å. All Ba(1)-Ga(1) bond lengths are 2.99 Å. Y(1) is bonded in a distorted linear geometry to one Ba(1) and one Ga(1) atom. The Y(1)-Ga(1) bond length is 2.21 Å. Ta(1) is bonded in a distorted single-bond geometry to one Ba(1) atom. Ga(1) is bonded in a 4-coordinate geometry to three equivalent Ba(1) and one Y(1) atom.