data_KBa2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.32
_cell_length_b   7.32
_cell_length_c   8.81
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   KBa2
_chemical_formula_sum   'K2 Ba4'
_cell_volume   408.44
_cell_formula_units_Z   2
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  K4  1  0.66  0.11  0.61  1.0
  K  K5  1  0.0  0.22  0.2  1.0
  Ba  Ba0  1  0.0  0.0  0.41  1.0
  Ba  Ba1  1  0.0  0.0  0.0  1.0
  Ba  Ba2  1  0.66  0.11  0.2  1.0
  Ba  Ba3  1  0.0  0.22  0.61  1.0

data_KBa2
_symmetry_space_group_name_H-M   P1
_cell_length_a   7.32
_cell_length_b   7.32
_cell_length_c   8.81
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   KBa2
_chemical_formula_sum   'K2 Ba4'
_cell_volume   408.44
_cell_formula_units_Z   2
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  K0  1  -0.0  0.22  0.2  1.0
  K  K1  1  0.66  0.11  0.61  1.0
  Ba  Ba2  1  -0.0  0.22  0.61  1.0
  Ba  Ba3  1  0.0  0.0  0.0  1.0
  Ba  Ba4  1  0.0  0.0  0.41  1.0
  Ba  Ba5  1  0.66  0.11  0.2  1.0

K K Ba Ba Ba Ba
K K Ba Ba Ba Ba 0 5 + o o 1 4 - o o 1 3 o o o 1 2 o o o 2 5 o o o 