data_KZr2Au
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.66
_cell_length_b   6.66
_cell_length_c   5.6
_cell_angle_alpha   110.58
_cell_angle_beta   110.58
_cell_angle_gamma   26.82
_symmetry_Int_Tables_number   1
_chemical_formula_structural   KZr2Au
_chemical_formula_sum   'K1 Zr2 Au1'
_cell_volume   104.51
_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  0.0  0.0  0.0  1.0
  Zr  Zr2  1  0.3  0.0  0.58  1.0
  Zr  Zr3  1  0.63  0.0  0.64  1.0
  Au  Au0  1  0.47  0.0  0.61  1.0

data_KZr2Au
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.09
_cell_length_b   5.6
_cell_length_c   6.66
_cell_angle_alpha   110.58
_cell_angle_beta   103.41
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   KZr2Au
_chemical_formula_sum   'K1 Zr2 Au1'
_cell_volume   104.51
_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
  Zr  Zr1  1  0.0  0.58  0.3  1.0
  Zr  Zr2  1  0.0  0.64  0.63  1.0
  Au  Au3  1  0.0  0.61  0.47  1.0

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