data_KY2Al
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.04
_cell_length_b   7.04
_cell_length_c   7.04
_cell_angle_alpha   149.5
_cell_angle_beta   133.89
_cell_angle_gamma   56.3
_symmetry_Int_Tables_number   1
_chemical_formula_structural   KY2Al
_chemical_formula_sum   'K1 Y2 Al1'
_cell_volume   126.82
_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  0.85  0.0  0.58  1.0
  Y  Y2  1  0.0  0.0  0.33  1.0
  Y  Y3  1  0.0  0.76  0.53  1.0
  Al  Al0  1  0.0  0.0  0.4  1.0

data_KY2Al
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.7
_cell_length_b   5.51
_cell_length_c   7.04
_cell_angle_alpha   113.06
_cell_angle_beta   105.25
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   KY2Al
_chemical_formula_sum   'K1 Y2 Al1'
_cell_volume   126.82
_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  0.28  0.42  0.28  1.0
  Y  Y1  1  0.47  0.23  0.23  1.0
  Y  Y2  1  0.67  0.67  0.67  1.0
  Al  Al3  1  0.6  0.6  0.6  1.0

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