data_KBa7
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   9.07
_cell_length_b   9.07
_cell_length_c   9.07
_cell_angle_alpha   60.0
_cell_angle_beta   60.0
_cell_angle_gamma   60.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   KBa7
_chemical_formula_sum   'K1 Ba7'
_cell_volume   527.21
_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  K7  1  0.0  0.0  0.0  1.0
  Ba  Ba0  1  0.21  0.41  0.21  1.0
  Ba  Ba1  1  0.21  0.21  0.41  1.0
  Ba  Ba2  1  0.0  0.21  0.21  1.0
  Ba  Ba3  1  0.21  0.0  0.21  1.0
  Ba  Ba4  1  0.21  0.21  0.0  1.0
  Ba  Ba5  1  0.41  0.21  0.21  1.0
  Ba  Ba6  1  0.41  0.41  0.41  1.0

data_KBa7
_symmetry_space_group_name_H-M   R3m
_cell_length_a   9.07
_cell_length_b   9.07
_cell_length_c   22.21
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   160
_chemical_formula_structural   KBa7
_chemical_formula_sum   'K3 Ba21'
_cell_volume   1581.63
_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  0.07  0.14  0.73  1.0
  Ba  Ba2  9  0.14  0.07  0.86  1.0
  Ba  Ba3  3  0.0  0.0  0.59  1.0

K Ba Ba Ba Ba Ba Ba Ba
K Ba Ba Ba Ba Ba Ba Ba 0 5 o o o 0 4 o o o 0 3 o o o 1 2 o o o 1 6 o o o 1 7 o o o 2 6 o o o 2 7 o o o 3 5 o o o 3 4 o o o 4 5 o o o 6 7 o o o 
KBa7 crystallizes in the trigonal R3m space group. K(1) is bonded in a 6-coordinate geometry to three equivalent Ba(1) and three equivalent Ba(2) atoms. All K(1)-Ba(1) bond lengths are 4.36 Å. All K(1)-Ba(2) bond lengths are 3.23 Å. There are three inequivalent Ba sites. In the first Ba site, Ba(3) is bonded in a 6-coordinate geometry to three equivalent Ba(1) and three equivalent Ba(2) atoms. All Ba(3)-Ba(1) bond lengths are 3.23 Å. All Ba(3)-Ba(2) bond lengths are 4.36 Å. In the second Ba site, Ba(1) is bonded in a 6-coordinate geometry to one K(1), one Ba(3), two equivalent Ba(1), and two equivalent Ba(2) atoms. Both Ba(1)-Ba(1) bond lengths are 1.87 Å. Both Ba(1)-Ba(2) bond lengths are 3.23 Å. In the third Ba site, Ba(2) is bonded in a 6-coordinate geometry to one K(1), one Ba(3), two equivalent Ba(1), and two equivalent Ba(2) atoms. Both Ba(2)-Ba(2) bond lengths are 1.87 Å.