data_BaNa4Ta
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.51
_cell_length_b   6.51
_cell_length_c   6.51
_cell_angle_alpha   60.0
_cell_angle_beta   60.0
_cell_angle_gamma   60.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   BaNa4Ta
_chemical_formula_sum   'Ba1 Na4 Ta1'
_cell_volume   195.22
_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  0.0  0.0  0.0  1.0
  Na  Na1  1  0.48  0.73  0.73  1.0
  Na  Na2  1  0.73  0.73  0.48  1.0
  Na  Na3  1  0.73  0.48  0.73  1.0
  Na  Na4  1  0.48  0.48  0.48  1.0
  Ta  Ta5  1  0.91  0.91  0.91  1.0

data_BaNa4Ta
_symmetry_space_group_name_H-M   R3m
_cell_length_a   6.51
_cell_length_b   6.51
_cell_length_c   15.95
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   160
_chemical_formula_structural   BaNa4Ta
_chemical_formula_sum   'Ba3 Na12 Ta3'
_cell_volume   585.65
_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  0.0  1.0
  Na  Na1  9  0.16  0.08  0.35  1.0
  Na  Na2  3  0.0  0.0  0.52  1.0
  Ta  Ta3  3  0.0  0.0  0.09  1.0

Ba Na Na Na Na Ta
Ba Na Na Na Na Ta 0 5 - - - 1 3 o o o 1 2 o o o 1 4 o o o 2 3 o o o 2 4 o o o 3 4 o o o 
Na4BaTa crystallizes in the trigonal R3m space group. There are two inequivalent Na sites. In the first Na site, Na(1) is bonded in a 5-coordinate geometry to one Na(2), two equivalent Na(1), one Ba(1), and one Ta(1) atom. The Na(1)-Na(2) bond length is 2.77 Å. Both Na(1)-Na(1) bond lengths are 1.60 Å. The Na(1)-Ba(1) bond length is 2.86 Å. The Na(1)-Ta(1) bond length is 3.06 Å. In the second Na site, Na(2) is bonded in a 9-coordinate geometry to three equivalent Na(1), three equivalent Ba(1), and three equivalent Ta(1) atoms. All Na(2)-Ba(1) bond lengths are 4.44 Å. All Na(2)-Ta(1) bond lengths are 4.03 Å. Ba(1) is bonded in a single-bond geometry to three equivalent Na(1), three equivalent Na(2), and one Ta(1) atom. The Ba(1)-Ta(1) bond length is 1.49 Å. Ta(1) is bonded in a single-bond geometry to three equivalent Na(1), three equivalent Na(2), and one Ba(1) atom.