data_BaTaAlSn
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.19
_cell_length_b   5.19
_cell_length_c   5.19
_cell_angle_alpha   60.0
_cell_angle_beta   60.0
_cell_angle_gamma   60.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   BaTaAlSn
_chemical_formula_sum   'Ba1 Ta1 Al1 Sn1'
_cell_volume   98.99
_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  Ba1  1  0.67  0.67  0.67  1.0
  Ta  Ta3  1  0.51  0.51  0.51  1.0
  Al  Al0  1  0.0  0.0  0.0  1.0
  Sn  Sn2  1  0.84  0.84  0.84  1.0

data_BaTaAlSn
_symmetry_space_group_name_H-M   R3m
_cell_length_a   5.19
_cell_length_b   5.19
_cell_length_c   12.72
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   160
_chemical_formula_structural   BaTaAlSn
_chemical_formula_sum   'Ba3 Ta3 Al3 Sn3'
_cell_volume   296.97
_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  0.33  1.0
  Ta  Ta1  3  0.0  0.0  0.49  1.0
  Al  Al2  3  0.0  0.0  0.0  1.0
  Sn  Sn3  3  0.0  0.0  0.16  1.0

Ba Ta Al Sn
BaTaAlSn crystallizes in the trigonal R3m space group. Ba(1) is bonded in a 2-coordinate geometry to one Ta(1), three equivalent Al(1), and one Sn(1) atom. The Ba(1)-Ta(1) bond length is 2.09 Å. All Ba(1)-Al(1) bond lengths are 3.00 Å. The Ba(1)-Sn(1) bond length is 2.09 Å. Ta(1) is bonded in a distorted single-bond geometry to one Ba(1) and three equivalent Sn(1) atoms. All Ta(1)-Sn(1) bond lengths are 3.00 Å. Al(1) is bonded to three equivalent Ba(1) and one Sn(1) atom to form AlBa3Sn trigonal pyramids that share corners with three equivalent Sn(1)BaTa3Al trigonal bipyramids and corners with six equivalent Al(1)Ba3Sn trigonal pyramids. The Al(1)-Sn(1) bond length is 2.09 Å. Sn(1) is bonded to one Ba(1), three equivalent Ta(1), and one Al(1) atom to form distorted SnBaTa3Al trigonal bipyramids that share corners with six equivalent Sn(1)BaTa3Al trigonal bipyramids and corners with three equivalent Al(1)Ba3Sn trigonal pyramids.