data_K2BiAu
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.28
_cell_length_b   6.28
_cell_length_c   6.28
_cell_angle_alpha   134.56
_cell_angle_beta   134.56
_cell_angle_gamma   66.21
_symmetry_Int_Tables_number   1
_chemical_formula_structural   K2BiAu
_chemical_formula_sum   'K2 Bi1 Au1'
_cell_volume   123.78
_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  0.0  0.43  0.63  1.0
  K  K3  1  0.43  0.0  0.63  1.0
  Bi  Bi1  1  0.0  0.0  0.26  1.0
  Au  Au0  1  0.0  0.0  0.0  1.0

data_K2BiAu
_symmetry_space_group_name_H-M   Cm
_cell_length_a   6.86
_cell_length_b   6.86
_cell_length_c   6.28
_cell_angle_alpha   90.0
_cell_angle_beta   123.1
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   8
_chemical_formula_structural   K2BiAu
_chemical_formula_sum   'K4 Bi2 Au2'
_cell_volume   247.56
_cell_formula_units_Z   2
loop_
 _symmetry_equiv_pos_site_id
 _symmetry_equiv_pos_as_xyz
  1  'x, y, z'
  2  'x, -y, z'
  3  'x+1/2, y+1/2, z'
  4  'x+1/2, -y+1/2, 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  4  0.08  0.29  0.79  1.0
  Bi  Bi1  2  0.24  0.5  0.74  1.0
  Au  Au2  2  0.0  0.0  0.0  1.0

K K Bi Au
K K Bi Au 0 2 o o o 1 2 o o o 2 3 o o o 