data_K2Ba
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   12.99
_cell_length_b   12.99
_cell_length_c   4.38
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   K2Ba
_chemical_formula_sum   'K6 Ba3'
_cell_volume   640.9
_cell_formula_units_Z   3
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  K3  1  0.1  0.0  0.19  1.0
  K  K4  1  0.95  0.55  0.19  1.0
  K  K5  1  0.45  0.71  0.19  1.0
  K  K6  1  0.41  0.0  0.0  1.0
  K  K7  1  0.79  0.29  0.0  1.0
  K  K8  1  0.29  0.97  0.0  1.0
  Ba  Ba0  1  0.0  0.5  0.19  1.0
  Ba  Ba1  1  0.5  0.75  0.19  1.0
  Ba  Ba2  1  0.0  0.0  0.0  1.0

data_K2Ba
_symmetry_space_group_name_H-M   P1
_cell_length_a   4.38
_cell_length_b   12.99
_cell_length_c   12.99
_cell_angle_alpha   120.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   K2Ba
_chemical_formula_sum   'K6 Ba3'
_cell_volume   640.9
_cell_formula_units_Z   3
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  0.41  0.0  1.0
  K  K1  1  -0.0  0.79  0.29  1.0
  K  K2  1  -0.0  0.29  0.97  1.0
  K  K3  1  0.19  0.1  0.0  1.0
  K  K4  1  0.19  0.45  0.71  1.0
  K  K5  1  0.19  0.95  0.55  1.0
  Ba  Ba6  1  0.0  0.0  0.0  1.0
  Ba  Ba7  1  0.19  0.0  0.5  1.0
  Ba  Ba8  1  0.19  0.5  0.75  1.0

K K K K K K Ba Ba Ba