data_KLaAu2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.6
_cell_length_b   6.6
_cell_length_c   6.6
_cell_angle_alpha   147.67
_cell_angle_beta   133.57
_cell_angle_gamma   57.7
_symmetry_Int_Tables_number   1
_chemical_formula_structural   KLaAu2
_chemical_formula_sum   'K1 La1 Au2'
_cell_volume   110.61
_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  0.67  1.0
  La  La3  1  0.0  0.6  0.3  1.0
  Au  Au0  1  0.0  0.0  0.13  1.0
  Au  Au1  1  0.84  0.0  0.46  1.0

data_KLaAu2
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.68
_cell_length_b   5.2
_cell_length_c   6.6
_cell_angle_alpha   113.21
_cell_angle_beta   106.16
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   KLaAu2
_chemical_formula_sum   'K1 La1 Au2'
_cell_volume   110.61
_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  0.67  0.67  1.0
  La  La1  1  0.4  0.7  0.7  1.0
  Au  Au2  1  0.0  0.13  0.13  1.0
  Au  Au3  1  0.0  0.46  0.63  1.0

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