data_KAlCoIr
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.53
_cell_length_b   4.53
_cell_length_c   4.53
_cell_angle_alpha   60.0
_cell_angle_beta   60.0
_cell_angle_gamma   60.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   KAlCoIr
_chemical_formula_sum   'K1 Al1 Co1 Ir1'
_cell_volume   65.58
_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  0.2  0.2  0.2  1.0
  Al  Al0  1  0.0  0.0  0.0  1.0
  Co  Co1  1  0.8  0.8  0.8  1.0
  Ir  Ir2  1  0.6  0.6  0.6  1.0

data_KAlCoIr
_symmetry_space_group_name_H-M   R3m
_cell_length_a   4.53
_cell_length_b   4.53
_cell_length_c   11.09
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   160
_chemical_formula_structural   KAlCoIr
_chemical_formula_sum   'K3 Al3 Co3 Ir3'
_cell_volume   196.74
_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  0.8  1.0
  Al  Al1  3  0.0  0.0  0.0  1.0
  Co  Co2  3  0.0  0.0  0.2  1.0
  Ir  Ir3  3  0.0  0.0  0.4  1.0

K Al Co Ir
K Al Co Ir 0 1 o o o 0 1 o o + 0 1 + o o 0 1 o + o 0 2 - - o 0 2 - o - 0 2 o - - 0 3 - o o 0 3 o - o 0 3 o o - 1 2 - - - 1 3 - - o 1 3 - o - 1 3 o - - 2 3 o o o 2 3 o + o 2 3 + o o 2 3 o o + 
KIrCoAl crystallizes in the trigonal R3m space group. K(1) is bonded in a 10-coordinate geometry to three equivalent Ir(1), three equivalent Co(1), and four equivalent Al(1) atoms. All K(1)-Ir(1) bond lengths are 2.71 Å. All K(1)-Co(1) bond lengths are 2.71 Å. There is one shorter (2.23 Å) and three longer (3.00 Å) K(1)-Al(1) bond lengths. Ir(1) is bonded in a 7-coordinate geometry to three equivalent K(1), one Co(1), and three equivalent Al(1) atoms. The Ir(1)-Co(1) bond length is 2.23 Å. All Ir(1)-Al(1) bond lengths are 2.71 Å. Co(1) is bonded in a 5-coordinate geometry to three equivalent K(1), one Ir(1), and one Al(1) atom. The Co(1)-Al(1) bond length is 2.21 Å. Al(1) is bonded in a 2-coordinate geometry to four equivalent K(1), three equivalent Ir(1), and one Co(1) atom.