data_CsNb3Ir
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.93
_cell_length_b   4.93
_cell_length_c   4.93
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   CsNb3Ir
_chemical_formula_sum   'Cs1 Nb3 Ir1'
_cell_volume   119.81
_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
  Cs  Cs0  1  0.0  0.0  0.0  1.0
  Nb  Nb1  1  0.0  0.46  0.0  1.0
  Nb  Nb2  1  0.0  0.0  0.46  1.0
  Nb  Nb3  1  0.46  0.0  0.0  1.0
  Ir  Ir4  1  0.46  0.46  0.46  1.0

data_CsNb3Ir
_symmetry_space_group_name_H-M   R3m
_cell_length_a   6.97
_cell_length_b   6.97
_cell_length_c   8.54
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   160
_chemical_formula_structural   CsNb3Ir
_chemical_formula_sum   'Cs3 Nb9 Ir3'
_cell_volume   359.43
_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
  Cs  Cs0  3  0.0  0.0  0.0  1.0
  Nb  Nb1  9  0.18  0.36  0.82  1.0
  Ir  Ir2  3  0.0  0.0  0.46  1.0

Cs Nb Nb Nb Ir
Cs Nb Nb Nb Ir 0 3 - o o 0 3 o o o 0 1 o - o 0 1 o o o 0 2 o o - 0 2 o o o 0 4 o o o 1 4 o o o 1 4 o o - 1 4 - o o 1 4 - o - 2 4 o o o 2 4 o - o 2 4 - o o 2 4 - - o 3 4 o o o 3 4 o o - 3 4 o - o 3 4 o - - 
CsNb3Ir is (Cubic) Perovskite structured and crystallizes in the trigonal R3m space group. Cs(1) is bonded to six equivalent Nb(1) atoms to form CsNb6 octahedra that share corners with six equivalent Cs(1)Nb6 octahedra and faces with eight equivalent Ir(1)Nb12 cuboctahedra. The corner-sharing octahedra are not tilted. There are three shorter (2.29 Å) and three longer (2.64 Å) Cs(1)-Nb(1) bond lengths. Nb(1) is bonded in a distorted linear geometry to two equivalent Cs(1) and four equivalent Ir(1) atoms. There are a spread of Nb(1)-Ir(1) bond distances ranging from 3.24-3.73 Å. Ir(1) is bonded to twelve equivalent Nb(1) atoms to form distorted IrNb12 cuboctahedra that share corners with twelve equivalent Ir(1)Nb12 cuboctahedra, faces with six equivalent Ir(1)Nb12 cuboctahedra, and faces with eight equivalent Cs(1)Nb6 octahedra.