data_KCa2Al
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.08
_cell_length_b   6.08
_cell_length_c   6.08
_cell_angle_alpha   126.47
_cell_angle_beta   126.47
_cell_angle_gamma   79.12
_symmetry_Int_Tables_number   1
_chemical_formula_structural   KCa2Al
_chemical_formula_sum   'K1 Ca2 Al1'
_cell_volume   140.53
_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  0.74  0.34  1.0
  Ca  Ca1  1  0.74  0.0  0.34  1.0
  Ca  Ca2  1  0.0  0.0  0.69  1.0
  Al  Al0  1  0.0  0.0  0.0  1.0

data_KCa2Al
_symmetry_space_group_name_H-M   P1
_cell_length_a   5.48
_cell_length_b   5.48
_cell_length_c   6.08
_cell_angle_alpha   116.77
_cell_angle_beta   116.77
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   KCa2Al
_chemical_formula_sum   'K1 Ca2 Al1'
_cell_volume   140.53
_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  0.61  0.34  0.61  1.0
  Ca  Ca1  1  0.34  0.61  0.61  1.0
  Ca  Ca2  1  0.69  0.69  0.69  1.0
  Al  Al3  1  0.0  0.0  0.0  1.0

K Ca Ca Al
KCa2Al crystallizes in the triclinic P1 space group. K(1) is bonded in a 4-coordinate geometry to one Ca(1), one Ca(2), and two equivalent Al(1) atoms. The K(1)-Ca(1) bond length is 2.03 Å. The K(1)-Ca(2) bond length is 1.72 Å. There is one shorter (3.30 Å) and one longer (3.65 Å) K(1)-Al(1) bond length. There are two inequivalent Ca sites. In the first Ca site, Ca(1) is bonded in a 4-coordinate geometry to one K(1), one Ca(2), and two equivalent Al(1) atoms. The Ca(1)-Ca(2) bond length is 1.72 Å. There is one shorter (3.30 Å) and one longer (3.65 Å) Ca(1)-Al(1) bond length. In the second Ca site, Ca(2) is bonded in a 3-coordinate geometry to one K(1), one Ca(1), and one Al(1) atom. The Ca(2)-Al(1) bond length is 1.90 Å. Al(1) is bonded in a distorted single-bond geometry to two equivalent K(1), one Ca(2), and two equivalent Ca(1) atoms.