data_K2NbAu
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.65
_cell_length_b   5.65
_cell_length_c   6.28
_cell_angle_alpha   101.84
_cell_angle_beta   101.84
_cell_angle_gamma   33.52
_symmetry_Int_Tables_number   1
_chemical_formula_structural   K2NbAu
_chemical_formula_sum   'K2 Nb1 Au1'
_cell_volume   108.16
_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  K1  1  0.06  0.0  0.14  1.0
  K  K2  1  0.68  0.0  0.53  1.0
  Nb  Nb3  1  0.64  0.0  0.84  1.0
  Au  Au0  1  0.84  0.0  0.68  1.0

data_K2NbAu
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.26
_cell_length_b   5.65
_cell_length_c   6.28
_cell_angle_alpha   101.84
_cell_angle_beta   90.0
_cell_angle_gamma   106.76
_symmetry_Int_Tables_number   1
_chemical_formula_structural   K2NbAu
_chemical_formula_sum   'K2 Nb1 Au1'
_cell_volume   108.16
_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  0.32  0.47  1.0
  K  K1  1  0.0  0.94  0.86  1.0
  Nb  Nb2  1  0.0  0.36  0.16  1.0
  Au  Au3  1  0.0  0.16  0.32  1.0

K K Nb Au
K K Nb Au 0 3 - o - 0 2 - o - 0 0 + - o 1 3 o o o 2 3 o o o 