data_KBa2Fe
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.1
_cell_length_b   4.1
_cell_length_c   11.29
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   KBa2Fe
_chemical_formula_sum   'K1 Ba2 Fe1'
_cell_volume   189.95
_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
  K  K3  1  0.0  0.0  0.74  1.0
  Ba  Ba0  1  0.05  0.05  0.11  1.0
  Ba  Ba1  1  0.0  0.0  0.72  1.0
  Fe  Fe2  1  0.05  0.05  0.38  1.0

data_KBa2Fe
_symmetry_space_group_name_H-M   Cm
_cell_length_a   5.8
_cell_length_b   5.8
_cell_length_c   11.29
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   8
_chemical_formula_structural   KBa2Fe
_chemical_formula_sum   'K2 Ba4 Fe2'
_cell_volume   379.91
_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
  K  K0  2  0.0  0.0  0.74  1.0
  Ba  Ba1  2  0.0  0.0  0.72  1.0
  Ba  Ba2  2  0.05  0.0  0.11  1.0
  Fe  Fe3  2  0.05  0.0  0.38  1.0

K Ba Ba Fe
KBa2Fe crystallizes in the monoclinic Cm space group. The structure is zero-dimensional and consists of two KBa2Fe clusters. K(1) is bonded in a single-bond geometry to one Ba(2) atom. The K(1)-Ba(2) bond length is 0.15 Å. There are two inequivalent Ba sites. In the first Ba site, Ba(1) is bonded in a single-bond geometry to one Fe(1) atom. The Ba(1)-Fe(1) bond length is 3.02 Å. In the second Ba site, Ba(2) is bonded in a single-bond geometry to one K(1) and one Fe(1) atom. The Ba(2)-Fe(1) bond length is 3.91 Å. Fe(1) is bonded in a linear geometry to one Ba(1) and one Ba(2) atom.