data_Na2TaBr
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.28
_cell_length_b   6.28
_cell_length_c   6.28
_cell_angle_alpha   138.91
_cell_angle_beta   138.91
_cell_angle_gamma   59.51
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Na2TaBr
_chemical_formula_sum   'Na2 Ta1 Br1'
_cell_volume   106.03
_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  Na1  1  0.0  0.2  0.73  1.0
  Na  Na2  1  0.0  0.0  0.0  1.0
  Ta  Ta3  1  0.2  0.0  0.73  1.0
  Br  Br0  1  0.0  0.0  0.45  1.0

data_Na2TaBr
_symmetry_space_group_name_H-M   P1
_cell_length_a   4.41
_cell_length_b   4.41
_cell_length_c   6.28
_cell_angle_alpha   110.54
_cell_angle_beta   110.54
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Na2TaBr
_chemical_formula_sum   'Na2 Ta1 Br1'
_cell_volume   106.03
_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  0.0  0.0  1.0
  Na  Na1  1  0.52  0.73  0.52  1.0
  Ta  Ta2  1  0.73  0.52  0.52  1.0
  Br  Br3  1  0.45  0.45  0.45  1.0

Na Na Ta Br
Na Na Ta Br 0 3 o o o 0 2 o o o 0 1 o o + 1 2 o o - 1 3 o o o 2 3 o o o 
Na2TaBr is Indium-like structured and crystallizes in the triclinic P1 space group. The structure is zero-dimensional and consists of one Na2TaBr cluster. There are two inequivalent Na sites. In the first Na site, Na(1) is bonded in a 2-coordinate geometry to one Ta(1) and one Br(1) atom. The Na(1)-Ta(1) bond length is 1.28 Å. The Na(1)-Br(1) bond length is 1.13 Å. In the second Na site, Na(2) is bonded in a distorted single-bond geometry to one Br(1) atom. The Na(2)-Br(1) bond length is 2.85 Å. Ta(1) is bonded in a 2-coordinate geometry to one Na(1) and one Br(1) atom. The Ta(1)-Br(1) bond length is 1.13 Å. Br(1) is bonded in a 2-coordinate geometry to one Na(1), one Na(2), and one Ta(1) atom.