data_K4Ba5
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   12.82
_cell_length_b   12.82
_cell_length_c   8.67
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   K4Ba5
_chemical_formula_sum   'K8 Ba10'
_cell_volume   1232.88
_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  K10  1  0.0  0.0  0.33  1.0
  K  K11  1  0.0  0.0  0.0  1.0
  K  K12  1  0.92  0.33  0.5  1.0
  K  K13  1  0.98  0.0  0.5  1.0
  K  K14  1  0.51  0.77  0.5  1.0
  K  K15  1  0.49  0.77  0.17  1.0
  K  K16  1  0.84  0.0  0.17  1.0
  K  K17  1  0.08  0.33  0.17  1.0
  Ba  Ba0  1  0.01  0.94  0.5  1.0
  Ba  Ba1  1  0.8  0.0  0.5  1.0
  Ba  Ba2  1  0.6  0.16  0.5  1.0
  Ba  Ba3  1  0.4  0.16  0.17  1.0
  Ba  Ba4  1  0.01  0.0  0.17  1.0
  Ba  Ba5  1  0.99  0.94  0.17  1.0
  Ba  Ba6  1  0.0  0.4  0.33  1.0
  Ba  Ba7  1  0.41  0.7  0.0  1.0
  Ba  Ba8  1  0.41  0.7  0.33  1.0
  Ba  Ba9  1  0.0  0.4  0.0  1.0

data_K4Ba5
_symmetry_space_group_name_H-M   P1
_cell_length_a   8.67
_cell_length_b   12.82
_cell_length_c   12.82
_cell_angle_alpha   120.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   K4Ba5
_chemical_formula_sum   'K8 Ba10'
_cell_volume   1232.88
_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  0.0  0.0  1.0
  K  K1  1  0.17  0.08  0.33  1.0
  K  K2  1  0.17  0.49  0.77  1.0
  K  K3  1  0.17  0.84  0.0  1.0
  K  K4  1  0.33  0.0  0.0  1.0
  K  K5  1  0.5  0.51  0.77  1.0
  K  K6  1  0.5  0.92  0.33  1.0
  K  K7  1  0.5  0.98  0.0  1.0
  Ba  Ba8  1  -0.0  -0.0  0.4  1.0
  Ba  Ba9  1  0.0  0.41  0.7  1.0
  Ba  Ba10  1  0.17  0.01  0.0  1.0
  Ba  Ba11  1  0.17  0.4  0.16  1.0
  Ba  Ba12  1  0.17  0.99  0.94  1.0
  Ba  Ba13  1  0.33  -0.0  0.4  1.0
  Ba  Ba14  1  0.33  0.41  0.7  1.0
  Ba  Ba15  1  0.5  0.01  0.94  1.0
  Ba  Ba16  1  0.5  0.6  0.16  1.0
  Ba  Ba17  1  0.5  0.8  0.0  1.0

K K K K K K K K Ba Ba Ba Ba Ba Ba Ba Ba Ba Ba
K K K K K K K K Ba Ba Ba Ba Ba Ba Ba Ba Ba Ba 0 3 - o o 0 13 - - o 0 8 o - o 0 12 o o o 0 6 - o o 0 11 o o o 1 13 - - o 1 12 o o o 1 6 - o o 1 11 o o o 2 14 + o o 2 10 o o o 3 8 + - o 3 9 o o o 4 16 o o o 4 10 o + o 5 15 o o o 5 16 o o o 6 13 o - o 6 12 + o o 7 17 o o o 7 14 o o o 9 10 o o o 10 11 o o o 11 12 o o o 11 13 - - o 12 13 - - o 