data_KNaTiIr
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.84
_cell_length_b   4.84
_cell_length_c   4.84
_cell_angle_alpha   60.0
_cell_angle_beta   60.0
_cell_angle_gamma   60.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   KNaTiIr
_chemical_formula_sum   'K1 Na1 Ti1 Ir1'
_cell_volume   80.04
_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  K1  1  0.71  0.71  0.71  1.0
  Na  Na2  1  0.0  0.0  0.0  1.0
  Ti  Ti3  1  0.42  0.42  0.42  1.0
  Ir  Ir0  1  0.13  0.13  0.13  1.0

data_KNaTiIr
_symmetry_space_group_name_H-M   R3m
_cell_length_a   4.84
_cell_length_b   4.84
_cell_length_c   11.85
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   160
_chemical_formula_structural   KNaTiIr
_chemical_formula_sum   'K3 Na3 Ti3 Ir3'
_cell_volume   240.12
_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  0.29  1.0
  Na  Na1  3  0.0  0.0  0.0  1.0
  Ti  Ti2  3  0.0  0.0  0.58  1.0
  Ir  Ir3  3  0.0  0.0  0.87  1.0

K Na Ti Ir
KNaTiIr crystallizes in the trigonal R3m space group. K(1) is bonded in a 11-coordinate geometry to four equivalent Na(1), four equivalent Ti(1), and three equivalent Ir(1) atoms. There are three shorter (2.84 Å) and one longer (3.43 Å) K(1)-Na(1) bond length. There are three shorter (2.84 Å) and one longer (3.43 Å) K(1)-Ti(1) bond length. All K(1)-Ir(1) bond lengths are 2.98 Å. Na(1) is bonded in a single-bond geometry to four equivalent K(1), three equivalent Ti(1), and one Ir(1) atom. All Na(1)-Ti(1) bond lengths are 2.98 Å. The Na(1)-Ir(1) bond length is 1.55 Å. Ti(1) is bonded in a 11-coordinate geometry to four equivalent K(1), three equivalent Na(1), and four equivalent Ir(1) atoms. There are three shorter (2.84 Å) and one longer (3.43 Å) Ti(1)-Ir(1) bond length. Ir(1) is bonded in a single-bond geometry to three equivalent K(1), one Na(1), and four equivalent Ti(1) atoms.