data_K7Ba6
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   15.97
_cell_length_b   15.97
_cell_length_c   15.97
_cell_angle_alpha   29.4
_cell_angle_beta   29.4
_cell_angle_gamma   29.4
_symmetry_Int_Tables_number   1
_chemical_formula_structural   K7Ba6
_chemical_formula_sum   'K7 Ba6'
_cell_volume   868.38
_cell_formula_units_Z   1
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  K6  1  0.0  0.7  0.78  1.0
  K  K7  1  0.99  0.15  0.78  1.0
  K  K8  1  0.01  0.15  0.78  1.0
  K  K9  1  0.0  0.3  0.02  1.0
  K  K10  1  0.99  0.85  0.02  1.0
  K  K11  1  0.01  0.85  0.02  1.0
  K  K12  1  0.0  0.0  0.0  1.0
  Ba  Ba0  1  0.0  0.0  0.96  1.0
  Ba  Ba1  1  0.0  0.0  0.84  1.0
  Ba  Ba2  1  0.0  0.0  0.76  1.0
  Ba  Ba3  1  0.0  0.0  0.05  1.0
  Ba  Ba4  1  0.0  0.0  0.19  1.0
  Ba  Ba5  1  0.0  0.0  0.61  1.0

data_K7Ba6
_symmetry_space_group_name_H-M   P1
_cell_length_a   8.1
_cell_length_b   8.1
_cell_length_c   15.97
_cell_angle_alpha   75.3
_cell_angle_beta   75.3
_cell_angle_gamma   60.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   K7Ba6
_chemical_formula_sum   'K7 Ba6'
_cell_volume   868.38
_cell_formula_units_Z   1
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  0.15  0.98  0.86  1.0
  K  K2  1  0.15  0.98  0.87  1.0
  K  K3  1  0.3  0.22  0.48  1.0
  K  K4  1  0.7  0.98  0.32  1.0
  K  K5  1  0.85  0.22  0.93  1.0
  K  K6  1  0.85  0.22  0.94  1.0
  Ba  Ba7  1  0.0  0.04  0.96  1.0
  Ba  Ba8  1  0.0  0.16  0.84  1.0
  Ba  Ba9  1  0.0  0.24  0.76  1.0
  Ba  Ba10  1  0.0  0.39  0.61  1.0
  Ba  Ba11  1  0.0  0.81  0.19  1.0
  Ba  Ba12  1  0.0  0.95  0.05  1.0

K K K K K K K Ba Ba Ba Ba Ba Ba
K K K K K K K Ba Ba Ba Ba Ba Ba 0 12 o + o 1 2 + o o 1 8 + o o 3 11 o o o 4 5 + o o 4 8 + + - 5 8 o + - 6 7 o o - 6 10 o o o 8 9 o o o 9 12 o o o 10 11 o o o 