data_KMnNbIr
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.54
_cell_length_b   4.54
_cell_length_c   4.54
_cell_angle_alpha   60.0
_cell_angle_beta   60.0
_cell_angle_gamma   60.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   KMnNbIr
_chemical_formula_sum   'K1 Mn1 Nb1 Ir1'
_cell_volume   66.09
_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  0.0  0.0  0.0  1.0
  Mn  Mn2  1  0.21  0.21  0.21  1.0
  Nb  Nb3  1  0.81  0.81  0.81  1.0
  Ir  Ir0  1  0.6  0.6  0.6  1.0

data_KMnNbIr
_symmetry_space_group_name_H-M   R3m
_cell_length_a   4.54
_cell_length_b   4.54
_cell_length_c   11.12
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   160
_chemical_formula_structural   KMnNbIr
_chemical_formula_sum   'K3 Mn3 Nb3 Ir3'
_cell_volume   198.27
_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
  Mn  Mn1  3  0.0  0.0  0.79  1.0
  Nb  Nb2  3  0.0  0.0  0.19  1.0
  Ir  Ir3  3  0.0  0.0  0.4  1.0

K Mn Nb Ir
K Mn Nb Ir 0 2 - - - 0 1 o o o 0 1 o o - 0 1 - o o 0 1 o - o 0 3 o - - 0 3 - o - 0 3 - - o 1 2 - - o 1 2 - o - 1 2 o - - 1 3 - o o 1 3 o - o 1 3 o o - 2 3 o o o 2 3 o + o 2 3 + o o 2 3 o o + 
KNbMnIr crystallizes in the trigonal R3m space group. K(1) is bonded in a 5-coordinate geometry to one Nb(1), four equivalent Mn(1), and three equivalent Ir(1) atoms. The K(1)-Nb(1) bond length is 2.07 Å. There is one shorter (2.32 Å) and three longer (2.96 Å) K(1)-Mn(1) bond lengths. All K(1)-Ir(1) bond lengths are 2.71 Å. Nb(1) is bonded in a distorted linear geometry to one K(1), three equivalent Mn(1), and four equivalent Ir(1) atoms. All Nb(1)-Mn(1) bond lengths are 2.71 Å. There is one shorter (2.32 Å) and three longer (2.96 Å) Nb(1)-Ir(1) bond lengths. Mn(1) is bonded in a 10-coordinate geometry to four equivalent K(1), three equivalent Nb(1), and three equivalent Ir(1) atoms. All Mn(1)-Ir(1) bond lengths are 2.71 Å. Ir(1) is bonded in a 10-coordinate geometry to three equivalent K(1), four equivalent Nb(1), and three equivalent Mn(1) atoms.