data_KBa2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   9.45
_cell_length_b   9.45
_cell_length_c   9.45
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   KBa2
_chemical_formula_sum   'K4 Ba8'
_cell_volume   842.72
_cell_formula_units_Z   4
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  K8  1  0.72  0.0  0.72  1.0
  K  K9  1  0.0  0.72  0.72  1.0
  K  K10  1  0.0  0.0  0.0  1.0
  K  K11  1  0.72  0.72  0.0  1.0
  Ba  Ba0  1  0.3  0.02  0.15  1.0
  Ba  Ba1  1  0.15  0.43  0.3  1.0
  Ba  Ba2  1  0.02  0.15  0.3  1.0
  Ba  Ba3  1  0.43  0.3  0.15  1.0
  Ba  Ba4  1  0.15  0.3  0.02  1.0
  Ba  Ba5  1  0.3  0.15  0.43  1.0
  Ba  Ba6  1  0.43  0.43  0.43  1.0
  Ba  Ba7  1  0.02  0.02  0.02  1.0

data_KBa2
_symmetry_space_group_name_H-M   R3
_cell_length_a   13.36
_cell_length_b   13.36
_cell_length_c   16.36
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   146
_chemical_formula_structural   KBa2
_chemical_formula_sum   'K12 Ba24'
_cell_volume   2528.15
_cell_formula_units_Z   12
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  'x+1/3, y+2/3, z+2/3'
  5  '-y+1/3, x-y+2/3, z+2/3'
  6  '-x+y+1/3, -x+2/3, z+2/3'
  7  'x+2/3, y+1/3, z+1/3'
  8  '-y+2/3, x-y+1/3, z+1/3'
  9  '-x+y+2/3, -x+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  9  0.18  0.09  0.82  1.0
  K  K1  3  0.0  0.0  0.0  1.0
  Ba  Ba2  9  0.01  0.86  0.29  1.0
  Ba  Ba3  9  0.14  0.01  0.16  1.0
  Ba  Ba4  3  0.0  0.0  0.02  1.0
  Ba  Ba5  3  0.0  0.0  0.43  1.0

K K K K Ba Ba Ba Ba Ba Ba Ba Ba