data_KAl2Ag
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.22
_cell_length_b   5.22
_cell_length_c   5.22
_cell_angle_alpha   126.62
_cell_angle_beta   114.54
_cell_angle_gamma   89.32
_symmetry_Int_Tables_number   1
_chemical_formula_structural   KAl2Ag
_chemical_formula_sum   'K1 Al2 Ag1'
_cell_volume   98.11
_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  K3  1  0.0  0.0  0.72  1.0
  Al  Al1  1  0.0  0.0  0.06  1.0
  Al  Al2  1  0.0  0.82  0.23  1.0
  Ag  Ag0  1  0.34  0.0  0.42  1.0

data_KAl2Ag
_symmetry_space_group_name_H-M   P1
_cell_length_a   4.69
_cell_length_b   5.22
_cell_length_c   5.22
_cell_angle_alpha   65.46
_cell_angle_beta   63.31
_cell_angle_gamma   63.31
_symmetry_Int_Tables_number   1
_chemical_formula_structural   KAl2Ag
_chemical_formula_sum   'K1 Al2 Ag1'
_cell_volume   98.11
_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  0.72  1.0
  Al  Al1  1  0.0  0.0  0.06  1.0
  Al  Al2  1  0.82  0.0  0.41  1.0
  Ag  Ag3  1  0.0  0.66  0.42  1.0

K Al Al Ag
K Al Al Ag 0 1 o o + 1 2 o - o 1 3 o o o 2 3 o + o 