data_K4Al5
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   9.7
_cell_length_b   9.7
_cell_length_c   6.52
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   K4Al5
_chemical_formula_sum   'K8 Al10'
_cell_volume   531.29
_cell_formula_units_Z   2
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  K10  1  0.0  0.0  0.26  1.0
  K  K11  1  0.0  0.0  0.0  1.0
  K  K12  1  0.5  0.6  0.89  1.0
  K  K13  1  0.69  0.0  0.89  1.0
  K  K14  1  0.65  0.8  0.89  1.0
  K  K15  1  0.35  0.8  0.63  1.0
  K  K16  1  0.0  0.0  0.63  1.0
  K  K17  1  0.5  0.6  0.63  1.0
  Al  Al0  1  1.0  0.19  0.89  1.0
  Al  Al1  1  0.7  0.0  0.89  1.0
  Al  Al2  1  0.15  0.2  0.89  1.0
  Al  Al3  1  0.85  0.2  0.63  1.0
  Al  Al4  1  1.0  0.0  0.63  1.0
  Al  Al5  1  0.0  0.19  0.63  1.0
  Al  Al6  1  0.0  0.6  0.26  1.0
  Al  Al7  1  0.85  0.8  0.0  1.0
  Al  Al8  1  0.85  0.8  0.26  1.0
  Al  Al9  1  0.0  0.6  0.0  1.0

data_K4Al5
_symmetry_space_group_name_H-M   P1
_cell_length_a   6.52
_cell_length_b   9.7
_cell_length_c   9.7
_cell_angle_alpha   120.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   K4Al5
_chemical_formula_sum   'K8 Al10'
_cell_volume   531.29
_cell_formula_units_Z   2
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  0.0  1.0
  K  K1  1  0.26  0.0  0.0  1.0
  K  K2  1  0.63  0.0  0.0  1.0
  K  K3  1  0.63  0.35  0.8  1.0
  K  K4  1  0.63  0.5  0.6  1.0
  K  K5  1  0.89  0.5  0.6  1.0
  K  K6  1  0.89  0.65  0.8  1.0
  K  K7  1  0.89  0.69  0.0  1.0
  Al  Al8  1  0.0  0.0  0.6  1.0
  Al  Al9  1  0.0  0.85  0.8  1.0
  Al  Al10  1  0.26  0.0  0.6  1.0
  Al  Al11  1  0.26  0.85  0.8  1.0
  Al  Al12  1  0.63  0.0  0.19  1.0
  Al  Al13  1  0.63  0.85  0.2  1.0
  Al  Al14  1  0.63  1.0  0.0  1.0
  Al  Al15  1  0.89  0.15  0.2  1.0
  Al  Al16  1  0.89  0.7  0.0  1.0
  Al  Al17  1  0.89  1.0  0.19  1.0

K4Al5 crystallizes in the triclinic P1 space group. There are eight inequivalent K sites. In the first K site, K(1) is bonded in a distorted single-bond geometry to one Al(9) atom. The K(1)-Al(9) bond length is 1.75 Å. In the second K site, K(2) is bonded in a 1-coordinate geometry to one Al(1), one Al(3), and one Al(8) atom. The K(2)-Al(1) bond length is 2.02 Å. The K(2)-Al(3) bond length is 1.91 Å. The K(2)-Al(8) bond length is 1.75 Å. In the third K site, K(3) is bonded in a 3-coordinate geometry to one K(5), one K(8), and one Al(3) atom. The K(3)-K(5) bond length is 1.73 Å. The K(3)-K(8) bond length is 1.70 Å. The K(3)-Al(3) bond length is 3.65 Å. In the fourth K site, K(4) is bonded in a single-bond geometry to one Al(2) atom. The K(4)-Al(2) bond length is 0.05 Å. In the fifth K site, K(5) is bonded in a distorted water-like geometry to one K(3), one K(8), one Al(2), and one Al(8) atom. The K(5)-K(8) bond length is 2.43 Å. The K(5)-Al(2) bond length is 1.78 Å. The K(5)-Al(8) bond length is 2.02 Å. In the sixth K site, K(6) is bonded in a 2-coordinate geometry to one K(8), one Al(10), and one Al(7) atom. The K(6)-K(8) bond length is 2.93 Å. The K(6)-Al(10) bond length is 3.79 Å. The K(6)-Al(7) bond length is 3.79 Å. In the seventh K site, K(7) is bonded in a single-bond geometry to one Al(5) atom. The K(7)-Al(5) bond length is 0.05 Å. In the eighth K site, K(8) is bonded in a 4-coordinate geometry to one K(3), one K(5), one K(6), and one Al(9) atom. The K(8)-Al(9) bond length is 3.81 Å. There are ten inequivalent Al sites. In the first Al site, Al(1) is bonded in a 3-coordinate geometry to one K(2), one Al(3), and one Al(6) atom. The Al(1)-Al(3) bond length is 1.42 Å. The Al(1)-Al(6) bond length is 1.70 Å. In the second Al site, Al(2) is bonded in a single-bond geometry to one K(4) and one K(5) atom. In the third Al site, Al(3) is bonded in a 2-coordinate geometry to one K(2), one K(3), and one Al(1) atom. In the fourth Al site, Al(4) is bonded in a distorted single-bond geometry to one Al(6) atom. The Al(4)-Al(6) bond length is 1.51 Å. In the fifth Al site, Al(5) is bonded in a single-bond geometry to one K(7) and one Al(6) atom. The Al(5)-Al(6) bond length is 1.88 Å. In the sixth Al site, Al(6) is bonded in a 3-coordinate geometry to one Al(1), one Al(4), and one Al(5) atom. In the seventh Al site, Al(7) is bonded in a 3-coordinate geometry to one K(6), one Al(10), and one Al(9) atom. The Al(7)-Al(10) bond length is 1.70 Å. The Al(7)-Al(9) bond length is 2.96 Å. In the eighth Al site, Al(8) is bonded in a distorted water-like geometry to one K(2), one K(5), and one Al(10) atom. The Al(8)-Al(10) bond length is 2.96 Å. In the ninth Al site, Al(9) is bonded in a distorted single-bond geometry to one K(1), one K(8), and one Al(7) atom. In the tenth Al site, Al(10) is bonded in a 3-coordinate geometry to one K(6), one Al(7), and one Al(8) atom.