data_KLiAl2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.67
_cell_length_b   5.67
_cell_length_c   6.49
_cell_angle_alpha   103.21
_cell_angle_beta   103.21
_cell_angle_gamma   31.03
_symmetry_Int_Tables_number   1
_chemical_formula_structural   KLiAl2
_chemical_formula_sum   'K1 Li1 Al2'
_cell_volume   104.43
_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  0.69  0.0  0.15  1.0
  Li  Li3  1  0.0  0.0  0.0  1.0
  Al  Al0  1  0.86  0.0  0.39  1.0
  Al  Al1  1  0.52  0.0  0.91  1.0

data_KLiAl2
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.03
_cell_length_b   5.67
_cell_length_c   6.49
_cell_angle_alpha   103.21
_cell_angle_beta   90.0
_cell_angle_gamma   105.52
_symmetry_Int_Tables_number   1
_chemical_formula_structural   KLiAl2
_chemical_formula_sum   'K1 Li1 Al2'
_cell_volume   104.43
_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  0.31  0.85  1.0
  Li  Li1  1  0.0  0.0  0.0  1.0
  Al  Al2  1  0.0  0.14  0.61  1.0
  Al  Al3  1  0.0  0.48  0.09  1.0

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