data_KAl3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.39
_cell_length_b   3.39
_cell_length_c   8.3
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   KAl3
_chemical_formula_sum   'K1 Al3'
_cell_volume   95.28
_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  0.15  1.0
  Al  Al0  1  0.69  0.69  0.47  1.0
  Al  Al1  1  0.0  0.0  0.0  1.0
  Al  Al2  1  0.69  0.69  0.83  1.0

data_KAl3
_symmetry_space_group_name_H-M   Cm
_cell_length_a   4.79
_cell_length_b   4.79
_cell_length_c   8.3
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   8
_chemical_formula_structural   KAl3
_chemical_formula_sum   'K2 Al6'
_cell_volume   190.57
_cell_formula_units_Z   2
loop_
 _symmetry_equiv_pos_site_id
 _symmetry_equiv_pos_as_xyz
  1  'x, y, z'
  2  'x, -y, z'
  3  'x+1/2, y+1/2, z'
  4  'x+1/2, -y+1/2, 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  2  0.0  0.0  0.15  1.0
  Al  Al1  2  0.0  0.0  0.0  1.0
  Al  Al2  2  0.19  0.5  0.47  1.0
  Al  Al3  2  0.19  0.5  0.83  1.0

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