data_KZrAu2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.11
_cell_length_b   4.11
_cell_length_c   8.33
_cell_angle_alpha   101.55
_cell_angle_beta   101.55
_cell_angle_gamma   55.57
_symmetry_Int_Tables_number   1
_chemical_formula_structural   KZrAu2
_chemical_formula_sum   'K1 Zr1 Au2'
_cell_volume   112.89
_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  0.0  0.0  1.0
  Zr  Zr3  1  0.69  0.0  0.06  1.0
  Au  Au0  1  0.02  0.0  0.52  1.0
  Au  Au1  1  0.36  0.0  0.6  1.0

data_KZrAu2
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.83
_cell_length_b   4.11
_cell_length_c   8.33
_cell_angle_alpha   101.55
_cell_angle_beta   90.0
_cell_angle_gamma   117.79
_symmetry_Int_Tables_number   1
_chemical_formula_structural   KZrAu2
_chemical_formula_sum   'K1 Zr1 Au2'
_cell_volume   112.89
_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  0.31  0.94  1.0
  Au  Au2  1  0.0  0.64  0.4  1.0
  Au  Au3  1  0.0  0.98  0.48  1.0

K Zr Au Au