data_KNbSnIr
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.91
_cell_length_b   4.91
_cell_length_c   4.91
_cell_angle_alpha   60.0
_cell_angle_beta   60.0
_cell_angle_gamma   60.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   KNbSnIr
_chemical_formula_sum   'K1 Nb1 Sn1 Ir1'
_cell_volume   83.74
_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
  Nb  Nb2  1  0.47  0.47  0.47  1.0
  Sn  Sn3  1  0.21  0.21  0.21  1.0
  Ir  Ir0  1  0.74  0.74  0.74  1.0

data_KNbSnIr
_symmetry_space_group_name_H-M   R3m
_cell_length_a   4.91
_cell_length_b   4.91
_cell_length_c   12.03
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   160
_chemical_formula_structural   KNbSnIr
_chemical_formula_sum   'K3 Nb3 Sn3 Ir3'
_cell_volume   251.23
_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
  Nb  Nb1  3  0.0  0.0  0.53  1.0
  Sn  Sn2  3  0.0  0.0  0.79  1.0
  Ir  Ir3  3  0.0  0.0  0.26  1.0

K Nb Sn Ir
K Nb Sn Ir 0 2 o - o 0 2 - o o 0 2 o o - 0 2 o o o 0 3 - - - 0 3 - - o 0 3 - o - 0 3 o - - 0 1 - o o 0 1 o - o 0 1 o o - 1 2 o o o 1 2 o o + 1 2 o + o 1 2 + o o 1 3 - o o 1 3 o - o 1 3 o o - 1 3 o o o 2 3 - - o 2 3 - o - 2 3 o - - 
KNbIrSn crystallizes in the trigonal R3m space group. K(1) is bonded in a 8-coordinate geometry to six equivalent Nb(1), four equivalent Ir(1), and four equivalent Sn(1) atoms. There are three shorter (3.29 Å) and three longer (3.67 Å) K(1)-Nb(1) bond lengths. There are three shorter (2.96 Å) and one longer (3.17 Å) K(1)-Ir(1) bond length. There is one shorter (2.51 Å) and three longer (3.21 Å) K(1)-Sn(1) bond lengths. Nb(1) is bonded in a 14-coordinate geometry to six equivalent K(1), four equivalent Ir(1), and four equivalent Sn(1) atoms. There are three shorter (2.96 Å) and one longer (3.17 Å) Nb(1)-Ir(1) bond length. There are three shorter (2.96 Å) and one longer (3.17 Å) Nb(1)-Sn(1) bond length. Ir(1) is bonded in a distorted body-centered cubic geometry to four equivalent K(1) and four equivalent Nb(1) atoms. Sn(1) is bonded in a distorted single-bond geometry to four equivalent K(1) and four equivalent Nb(1) atoms.