data_KCaAlFe
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.02
_cell_length_b   5.02
_cell_length_c   5.02
_cell_angle_alpha   60.0
_cell_angle_beta   60.0
_cell_angle_gamma   60.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   KCaAlFe
_chemical_formula_sum   'K1 Ca1 Al1 Fe1'
_cell_volume   89.46
_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  0.32  0.32  0.32  1.0
  Ca  Ca1  1  0.55  0.55  0.55  1.0
  Al  Al0  1  0.0  0.0  0.0  1.0
  Fe  Fe2  1  0.77  0.77  0.77  1.0

data_KCaAlFe
_symmetry_space_group_name_H-M   R3m
_cell_length_a   5.02
_cell_length_b   5.02
_cell_length_c   12.3
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   160
_chemical_formula_structural   KCaAlFe
_chemical_formula_sum   'K3 Ca3 Al3 Fe3'
_cell_volume   268.37
_cell_formula_units_Z   3
loop_
 _symmetry_equiv_pos_site_id
 _symmetry_equiv_pos_as_xyz
  1  'x, y, z'
  2  '-y, x-y, z'
  3  '-x+y, -x, z'
  4  '-y, -x, z'
  5  '-x+y, y, z'
  6  'x, x-y, z'
  7  'x+1/3, y+2/3, z+2/3'
  8  '-y+1/3, x-y+2/3, z+2/3'
  9  '-x+y+1/3, -x+2/3, z+2/3'
  10  '-y+1/3, -x+2/3, z+2/3'
  11  '-x+y+1/3, y+2/3, z+2/3'
  12  'x+1/3, x-y+2/3, z+2/3'
  13  'x+2/3, y+1/3, z+1/3'
  14  '-y+2/3, x-y+1/3, z+1/3'
  15  '-x+y+2/3, -x+1/3, z+1/3'
  16  '-y+2/3, -x+1/3, z+1/3'
  17  '-x+y+2/3, y+1/3, z+1/3'
  18  'x+2/3, x-y+1/3, z+1/3'
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  3  0.0  0.0  0.68  1.0
  Ca  Ca1  3  0.0  0.0  0.45  1.0
  Al  Al2  3  0.0  0.0  0.0  1.0
  Fe  Fe3  3  0.0  0.0  0.23  1.0

K Ca Al Fe
K Ca Al Fe 0 1 o - o 0 1 - o o 0 1 o o - 0 1 o o o 0 2 o o + 0 2 o + o 0 2 + o o 0 3 - o o 0 3 o - o 0 3 o o - 1 3 o - o 1 3 - o o 1 3 o o - 1 3 o o o 1 2 o + + 1 2 + o + 1 2 + + o 2 3 - - - 2 3 - - o 2 3 o - - 2 3 - o - 
KCaFeAl crystallizes in the trigonal R3m space group. K(1) is bonded in a 10-coordinate geometry to four equivalent Ca(1), three equivalent Fe(1), and three equivalent Al(1) atoms. There is one shorter (2.77 Å) and three longer (3.19 Å) K(1)-Ca(1) bond lengths. All K(1)-Fe(1) bond lengths are 3.24 Å. All K(1)-Al(1) bond lengths are 2.90 Å. Ca(1) is bonded in a 11-coordinate geometry to four equivalent K(1), four equivalent Fe(1), and three equivalent Al(1) atoms. There is one shorter (2.77 Å) and three longer (3.19 Å) Ca(1)-Fe(1) bond lengths. All Ca(1)-Al(1) bond lengths are 3.24 Å. Fe(1) is bonded in a 11-coordinate geometry to three equivalent K(1), four equivalent Ca(1), and four equivalent Al(1) atoms. There is one shorter (2.77 Å) and three longer (3.19 Å) Fe(1)-Al(1) bond lengths. Al(1) is bonded in a 10-coordinate geometry to three equivalent K(1), three equivalent Ca(1), and four equivalent Fe(1) atoms.