data_K2BAu
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.72
_cell_length_b   5.72
_cell_length_c   4.16
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   K2BAu
_chemical_formula_sum   'K2 B1 Au1'
_cell_volume   117.77
_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  K2  1  1.0  0.3  0.08  1.0
  K  K3  1  0.86  0.65  0.0  1.0
  B  B1  1  0.0  0.0  0.0  1.0
  Au  Au0  1  0.0  0.0  0.08  1.0

data_K2BAu
_symmetry_space_group_name_H-M   P1
_cell_length_a   4.16
_cell_length_b   5.72
_cell_length_c   5.72
_cell_angle_alpha   120.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   K2BAu
_chemical_formula_sum   'K2 B1 Au1'
_cell_volume   117.77
_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  0.86  0.65  1.0
  K  K1  1  0.08  1.0  0.3  1.0
  B  B2  1  0.0  0.0  0.0  1.0
  Au  Au3  1  0.08  0.0  0.0  1.0

K K B Au
K K B Au 0 2 + o o 0 3 + o o 1 3 + + o 1 2 + + o 2 3 o o o 