data_KLa2Au
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.33
_cell_length_b   5.33
_cell_length_c   4.47
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.61
_symmetry_Int_Tables_number   1
_chemical_formula_structural   KLa2Au
_chemical_formula_sum   'K1 La2 Au1'
_cell_volume   126.98
_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
  La  La2  1  0.87  0.89  0.23  1.0
  La  La3  1  0.87  0.11  0.23  1.0
  Au  Au0  1  0.75  0.0  0.0  1.0

data_KLa2Au
_symmetry_space_group_name_H-M   Pm
_cell_length_a   4.47
_cell_length_b   5.33
_cell_length_c   5.33
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   6
_chemical_formula_structural   KLa2Au
_chemical_formula_sum   'K1 La2 Au1'
_cell_volume   126.99
_cell_formula_units_Z   1
loop_
 _symmetry_equiv_pos_site_id
 _symmetry_equiv_pos_as_xyz
  1  'x, y, z'
  2  '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
  La  La1  2  0.23  0.11  0.87  1.0
  Au  Au2  1  0.0  0.0  0.75  1.0

K La La Au