data_KBa3Re
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.25
_cell_length_b   6.25
_cell_length_c   6.25
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   KBa3Re
_chemical_formula_sum   'K1 Ba3 Re1'
_cell_volume   244.59
_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  K1  1  0.0  0.0  0.0  1.0
  Ba  Ba2  1  0.13  0.0  0.13  1.0
  Ba  Ba3  1  0.13  0.13  0.0  1.0
  Ba  Ba4  1  0.0  0.13  0.13  1.0
  Re  Re0  1  0.13  0.13  0.13  1.0

data_KBa3Re
_symmetry_space_group_name_H-M   R3m
_cell_length_a   8.84
_cell_length_b   8.84
_cell_length_c   10.83
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   160
_chemical_formula_structural   KBa3Re
_chemical_formula_sum   'K3 Ba9 Re3'
_cell_volume   733.77
_cell_formula_units_Z   3
loop_
 _symmetry_equiv_pos_site_id
 _symmetry_equiv_pos_as_xyz
  1  'x, y, z'
  2  '-y, x-y, z'
  3  '-x+y, -x, z'
  4  '-y, -x, z'
  5  '-x+y, y, z'
  6  'x, x-y, z'
  7  'x+1/3, y+2/3, z+2/3'
  8  '-y+1/3, x-y+2/3, z+2/3'
  9  '-x+y+1/3, -x+2/3, z+2/3'
  10  '-y+1/3, -x+2/3, z+2/3'
  11  '-x+y+1/3, y+2/3, z+2/3'
  12  'x+1/3, x-y+2/3, z+2/3'
  13  'x+2/3, y+1/3, z+1/3'
  14  '-y+2/3, x-y+1/3, z+1/3'
  15  '-x+y+2/3, -x+1/3, z+1/3'
  16  '-y+2/3, -x+1/3, z+1/3'
  17  '-x+y+2/3, y+1/3, z+1/3'
  18  'x+2/3, x-y+1/3, z+1/3'
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  3  0.0  0.0  0.0  1.0
  Ba  Ba1  9  0.04  0.08  0.08  1.0
  Re  Re2  3  0.0  0.0  0.13  1.0

K Ba Ba Ba Re
KBa3Re is alpha Po structured and crystallizes in the trigonal R3m space group. The structure is zero-dimensional and consists of three KBa3Re clusters. K(1) is bonded in a 3-coordinate geometry to three equivalent Ba(1) atoms. All K(1)-Ba(1) bond lengths are 1.12 Å. Ba(1) is bonded in a single-bond geometry to one K(1) and one Re(1) atom. The Ba(1)-Re(1) bond length is 0.79 Å. Re(1) is bonded in a distorted T-shaped geometry to three equivalent Ba(1) atoms.