data_KBa
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.12
_cell_length_b   7.12
_cell_length_c   13.35
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   KBa
_chemical_formula_sum   'K4 Ba4'
_cell_volume   585.62
_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  K4  1  0.0  0.0  0.34  1.0
  K  K5  1  0.0  0.0  0.01  1.0
  K  K6  1  0.56  0.05  0.01  1.0
  K  K7  1  0.0  0.11  0.34  1.0
  Ba  Ba0  1  0.56  0.05  0.05  1.0
  Ba  Ba1  1  0.0  0.11  0.73  1.0
  Ba  Ba2  1  0.0  0.11  0.29  1.0
  Ba  Ba3  1  0.56  0.05  0.62  1.0

data_KBa
_symmetry_space_group_name_H-M   P1
_cell_length_a   7.12
_cell_length_b   7.12
_cell_length_c   13.35
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   KBa
_chemical_formula_sum   'K4 Ba4'
_cell_volume   585.62
_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  K0  1  -0.0  0.11  0.34  1.0
  K  K1  1  0.0  0.0  0.01  1.0
  K  K2  1  0.0  0.0  0.34  1.0
  K  K3  1  0.56  0.05  0.01  1.0
  Ba  Ba4  1  -0.0  0.11  0.29  1.0
  Ba  Ba5  1  -0.0  0.11  0.73  1.0
  Ba  Ba6  1  0.56  0.05  0.05  1.0
  Ba  Ba7  1  0.56  0.05  0.62  1.0

K K K K Ba Ba Ba Ba