data_Ba2FeCu
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.84
_cell_length_b   4.84
_cell_length_c   7.67
_cell_angle_alpha   105.41
_cell_angle_beta   105.41
_cell_angle_gamma   53.84
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Ba2FeCu
_chemical_formula_sum   'Ba2 Fe1 Cu1'
_cell_volume   138.29
_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  0.43  0.0  0.52  1.0
  Ba  Ba1  1  0.91  0.0  0.81  1.0
  Fe  Fe3  1  0.0  0.0  0.0  1.0
  Cu  Cu2  1  0.17  0.0  0.66  1.0

data_Ba2FeCu
_symmetry_space_group_name_H-M   P1
_cell_length_a   4.38
_cell_length_b   4.84
_cell_length_c   7.67
_cell_angle_alpha   105.41
_cell_angle_beta   90.0
_cell_angle_gamma   116.92
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Ba2FeCu
_chemical_formula_sum   'Ba2 Fe1 Cu1'
_cell_volume   138.29
_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  0.09  0.19  1.0
  Ba  Ba1  1  0.0  0.57  0.48  1.0
  Fe  Fe2  1  0.0  0.0  0.0  1.0
  Cu  Cu3  1  0.0  0.83  0.34  1.0

Ba Ba Fe Cu
Ba2FeCu crystallizes in the triclinic P1 space group. The structure is zero-dimensional and consists of one Ba2FeCu cluster. There are two inequivalent Ba sites. In the first Ba site, Ba(1) is bonded in a single-bond geometry to one Cu(1) atom. The Ba(1)-Cu(1) bond length is 1.89 Å. In the second Ba site, Ba(2) is bonded in a bent 120 degrees geometry to one Fe(1) and one Cu(1) atom. The Ba(2)-Fe(1) bond length is 1.41 Å. The Ba(2)-Cu(1) bond length is 1.89 Å. Fe(1) is bonded in a single-bond geometry to one Ba(2) atom. Cu(1) is bonded in a linear geometry to one Ba(1) and one Ba(2) atom.