data_KSnIr3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.01
_cell_length_b   5.01
_cell_length_c   5.01
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   KSnIr3
_chemical_formula_sum   'K1 Sn1 Ir3'
_cell_volume   125.43
_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  K0  1  0.0  0.0  0.0  1.0
  Sn  Sn4  1  0.5  0.5  0.5  1.0
  Ir  Ir1  1  0.5  0.0  0.5  1.0
  Ir  Ir2  1  0.5  0.5  0.0  1.0
  Ir  Ir3  1  0.0  0.5  0.5  1.0

data_KSnIr3
_symmetry_space_group_name_H-M   Pm-3m
_cell_length_a   5.01
_cell_length_b   5.01
_cell_length_c   5.01
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   221
_chemical_formula_structural   KSnIr3
_chemical_formula_sum   'K1 Sn1 Ir3'
_cell_volume   125.43
_cell_formula_units_Z   1
loop_
 _symmetry_equiv_pos_site_id
 _symmetry_equiv_pos_as_xyz
  1  'x, y, z'
  2  '-x, -y, -z'
  3  '-y, x, z'
  4  'y, -x, -z'
  5  '-x, -y, z'
  6  'x, y, -z'
  7  'y, -x, z'
  8  '-y, x, -z'
  9  'x, -y, -z'
  10  '-x, y, z'
  11  '-y, -x, -z'
  12  'y, x, z'
  13  '-x, y, -z'
  14  'x, -y, z'
  15  'y, x, -z'
  16  '-y, -x, z'
  17  'z, x, y'
  18  '-z, -x, -y'
  19  'z, -y, x'
  20  '-z, y, -x'
  21  'z, -x, -y'
  22  '-z, x, y'
  23  'z, y, -x'
  24  '-z, -y, x'
  25  '-z, x, -y'
  26  'z, -x, y'
  27  '-z, -y, -x'
  28  'z, y, x'
  29  '-z, -x, y'
  30  'z, x, -y'
  31  '-z, y, x'
  32  'z, -y, -x'
  33  'y, z, x'
  34  '-y, -z, -x'
  35  'x, z, -y'
  36  '-x, -z, y'
  37  '-y, z, -x'
  38  'y, -z, x'
  39  '-x, z, y'
  40  'x, -z, -y'
  41  '-y, -z, x'
  42  'y, z, -x'
  43  '-x, -z, -y'
  44  'x, z, y'
  45  'y, -z, -x'
  46  '-y, z, x'
  47  'x, -z, y'
  48  '-x, z, -y'
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  1  0.0  0.0  0.0  1.0
  Sn  Sn1  1  0.5  0.5  0.5  1.0
  Ir  Ir2  3  0.0  0.5  0.5  1.0

K Sn Ir Ir Ir
K Sn Ir Ir Ir 0 3 - - o 0 3 - o o 0 3 o - o 0 3 o o o 0 2 - o - 0 2 - o o 0 2 o o - 0 2 o o o 0 4 o - - 0 4 o - o 0 4 o o - 0 4 o o o 1 4 o o o 1 4 + o o 1 2 o o o 1 2 o + o 1 3 o o o 1 3 o o + 
KIr3Sn is (Cubic) Perovskite structured and crystallizes in the trigonal R3m space group. K(1) is bonded to twelve equivalent Ir(1) atoms to form KIr12 cuboctahedra that share corners with twelve equivalent K(1)Ir12 cuboctahedra, faces with six equivalent K(1)Ir12 cuboctahedra, and faces with eight equivalent Sn(1)Ir6 octahedra. There are a spread of K(1)-Ir(1) bond distances ranging from 3.52-3.56 Å. Ir(1) is bonded to four equivalent K(1) and two equivalent Sn(1) atoms to form a mixture of distorted face, corner, and edge-sharing IrK4Sn2 octahedra. The corner-sharing octahedral tilt angles range from 0-60°. There is one shorter (2.49 Å) and one longer (2.52 Å) Ir(1)-Sn(1) bond length. Sn(1) is bonded to six equivalent Ir(1) atoms to form SnIr6 octahedra that share corners with six equivalent Sn(1)Ir6 octahedra and faces with eight equivalent K(1)Ir12 cuboctahedra. The corner-sharing octahedra are not tilted.