data_KIr4Se
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.35
_cell_length_b   5.35
_cell_length_c   5.35
_cell_angle_alpha   60.0
_cell_angle_beta   60.0
_cell_angle_gamma   60.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   KIr4Se
_chemical_formula_sum   'K1 Ir4 Se1'
_cell_volume   108.31
_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  K4  1  0.0  0.0  0.0  1.0
  Ir  Ir0  1  0.84  0.84  0.73  1.0
  Ir  Ir1  1  0.84  0.73  0.84  1.0
  Ir  Ir2  1  0.73  0.84  0.84  1.0
  Ir  Ir3  1  0.73  0.73  0.73  1.0
  Se  Se5  1  0.89  0.89  0.89  1.0

data_KIr4Se
_symmetry_space_group_name_H-M   R3m
_cell_length_a   5.35
_cell_length_b   5.35
_cell_length_c   13.11
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   160
_chemical_formula_structural   KIr4Se
_chemical_formula_sum   'K3 Ir12 Se3'
_cell_volume   324.92
_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  0.0  1.0
  Ir  Ir1  9  0.07  0.04  0.2  1.0
  Ir  Ir2  3  0.0  0.0  0.27  1.0
  Se  Se3  3  0.0  0.0  0.11  1.0

K Ir Ir Ir Ir Se
KIr4Se crystallizes in the trigonal R3m space group. K(1) is bonded in a single-bond geometry to three equivalent Ir(1), three equivalent Ir(2), and one Se(1) atom. All K(1)-Ir(1) bond lengths are 3.27 Å. All K(1)-Ir(2) bond lengths are 3.19 Å. The K(1)-Se(1) bond length is 1.42 Å. There are two inequivalent Ir sites. In the first Ir site, Ir(1) is bonded in a 5-coordinate geometry to one K(1), one Ir(2), two equivalent Ir(1), and one Se(1) atom. The Ir(1)-Ir(2) bond length is 1.03 Å. Both Ir(1)-Ir(1) bond lengths are 0.60 Å. The Ir(1)-Se(1) bond length is 1.23 Å. In the second Ir site, Ir(2) is bonded in a 6-coordinate geometry to three equivalent K(1) and three equivalent Ir(1) atoms. Se(1) is bonded in a single-bond geometry to one K(1) and three equivalent Ir(1) atoms.