data_Ba2TaFe
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.79
_cell_length_b   3.79
_cell_length_c   7.52
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Ba2TaFe
_chemical_formula_sum   'Ba2 Ta1 Fe1'
_cell_volume   108.22
_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  0.9  0.9  0.63  1.0
  Ba  Ba1  1  0.9  0.9  0.89  1.0
  Ta  Ta3  1  0.0  0.0  0.76  1.0
  Fe  Fe2  1  0.0  0.0  0.0  1.0

data_Ba2TaFe
_symmetry_space_group_name_H-M   Cm
_cell_length_a   5.37
_cell_length_b   5.37
_cell_length_c   7.52
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   8
_chemical_formula_structural   Ba2TaFe
_chemical_formula_sum   'Ba4 Ta2 Fe2'
_cell_volume   216.44
_cell_formula_units_Z   2
loop_
 _symmetry_equiv_pos_site_id
 _symmetry_equiv_pos_as_xyz
  1  'x, y, z'
  2  'x, -y, z'
  3  'x+1/2, y+1/2, z'
  4  'x+1/2, -y+1/2, 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  2  0.4  0.5  0.63  1.0
  Ba  Ba1  2  0.4  0.5  0.89  1.0
  Ta  Ta2  2  0.0  0.0  0.76  1.0
  Fe  Fe3  2  0.0  0.0  0.0  1.0

Ba Ba Ta Fe
Ba2TaFe crystallizes in the monoclinic Cm space group. The structure is zero-dimensional and consists of two Ba2TaFe clusters. There are two inequivalent Ba sites. In the first Ba site, Ba(1) is bonded in a single-bond geometry to one Ta(1) atom. The Ba(1)-Ta(1) bond length is 1.10 Å. In the second Ba site, Ba(2) is bonded in a bent 120 degrees geometry to one Ta(1) and one Fe(1) atom. The Ba(2)-Ta(1) bond length is 1.10 Å. The Ba(2)-Fe(1) bond length is 1.02 Å. Ta(1) is bonded in a bent 120 degrees geometry to one Ba(1) and one Ba(2) atom. Fe(1) is bonded in a single-bond geometry to one Ba(2) atom.