data_Na3TaB
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.01
_cell_length_b   5.01
_cell_length_c   5.01
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Na3TaB
_chemical_formula_sum   'Na3 Ta1 B1'
_cell_volume   125.47
_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
  Na  Na0  1  0.0  0.5  0.0  1.0
  Na  Na1  1  0.0  0.0  0.5  1.0
  Na  Na2  1  0.5  0.0  0.0  1.0
  Ta  Ta4  1  0.5  0.5  0.5  1.0
  B  B3  1  0.0  0.0  0.0  1.0

data_Na3TaB
_symmetry_space_group_name_H-M   Pm-3m
_cell_length_a   5.01
_cell_length_b   5.01
_cell_length_c   5.01
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   221
_chemical_formula_structural   Na3TaB
_chemical_formula_sum   'Na3 Ta1 B1'
_cell_volume   125.47
_cell_formula_units_Z   1
loop_
 _symmetry_equiv_pos_site_id
 _symmetry_equiv_pos_as_xyz
  1  'x, y, z'
  2  '-x, -y, -z'
  3  '-y, x, z'
  4  'y, -x, -z'
  5  '-x, -y, z'
  6  'x, y, -z'
  7  'y, -x, z'
  8  '-y, x, -z'
  9  'x, -y, -z'
  10  '-x, y, z'
  11  '-y, -x, -z'
  12  'y, x, z'
  13  '-x, y, -z'
  14  'x, -y, z'
  15  'y, x, -z'
  16  '-y, -x, z'
  17  'z, x, y'
  18  '-z, -x, -y'
  19  'z, -y, x'
  20  '-z, y, -x'
  21  'z, -x, -y'
  22  '-z, x, y'
  23  'z, y, -x'
  24  '-z, -y, x'
  25  '-z, x, -y'
  26  'z, -x, y'
  27  '-z, -y, -x'
  28  'z, y, x'
  29  '-z, -x, y'
  30  'z, x, -y'
  31  '-z, y, x'
  32  'z, -y, -x'
  33  'y, z, x'
  34  '-y, -z, -x'
  35  'x, z, -y'
  36  '-x, -z, y'
  37  '-y, z, -x'
  38  'y, -z, x'
  39  '-x, z, y'
  40  'x, -z, -y'
  41  '-y, -z, x'
  42  'y, z, -x'
  43  '-x, -z, -y'
  44  'x, z, y'
  45  'y, -z, -x'
  46  '-y, z, x'
  47  'x, -z, y'
  48  '-x, z, -y'
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
  Na  Na0  3  0.0  0.0  0.5  1.0
  Ta  Ta1  1  0.5  0.5  0.5  1.0
  B  B2  1  0.0  0.0  0.0  1.0

Na Na Na Ta B
Na3TaB is (Cubic) Perovskite structured and crystallizes in the trigonal R3m space group. Na(1) is bonded in a linear geometry to four equivalent Ta(1) and two equivalent B(1) atoms. There are a spread of Na(1)-Ta(1) bond distances ranging from 3.52-3.56 Å. There is one shorter (2.49 Å) and one longer (2.52 Å) Na(1)-B(1) bond length. Ta(1) is bonded to twelve equivalent Na(1) atoms to form TaNa12 cuboctahedra that share corners with twelve equivalent Ta(1)Na12 cuboctahedra, faces with six equivalent Ta(1)Na12 cuboctahedra, and faces with eight equivalent B(1)Na6 octahedra. B(1) is bonded to six equivalent Na(1) atoms to form BNa6 octahedra that share corners with six equivalent B(1)Na6 octahedra and faces with eight equivalent Ta(1)Na12 cuboctahedra. The corner-sharing octahedra are not tilted.