data_KAlFe2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.04
_cell_length_b   5.04
_cell_length_c   2.78
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   KAlFe2
_chemical_formula_sum   'K1 Al1 Fe2'
_cell_volume   70.44
_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  0.52  0.52  0.0  1.0
  Al  Al0  1  0.0  0.0  0.0  1.0
  Fe  Fe1  1  0.0  0.52  0.39  1.0
  Fe  Fe2  1  0.52  0.0  0.39  1.0

data_KAlFe2
_symmetry_space_group_name_H-M   Cm
_cell_length_a   7.12
_cell_length_b   7.12
_cell_length_c   2.78
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   8
_chemical_formula_structural   KAlFe2
_chemical_formula_sum   'K2 Al2 Fe4'
_cell_volume   140.88
_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  0.02  0.5  0.0  1.0
  Al  Al1  2  0.0  0.0  0.0  1.0
  Fe  Fe2  4  0.26  0.26  0.39  1.0

K Al Fe Fe
KFe2Al is Titanium Disilicide-derived structured and crystallizes in the monoclinic Cm space group. K(1) is bonded in a 8-coordinate geometry to eight equivalent Fe(1) atoms. There are a spread of K(1)-Fe(1) bond distances ranging from 2.66-3.11 Å. Fe(1) is bonded in a 10-coordinate geometry to four equivalent K(1), two equivalent Fe(1), and four equivalent Al(1) atoms. Both Fe(1)-Fe(1) bond lengths are 2.78 Å. There are a spread of Fe(1)-Al(1) bond distances ranging from 2.66-3.11 Å. Al(1) is bonded in a 10-coordinate geometry to eight equivalent Fe(1) and two equivalent Al(1) atoms. Both Al(1)-Al(1) bond lengths are 2.78 Å.