data_KNiMoIr
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.5
_cell_length_b   4.5
_cell_length_c   4.5
_cell_angle_alpha   60.0
_cell_angle_beta   60.0
_cell_angle_gamma   60.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   KNiMoIr
_chemical_formula_sum   'K1 Ni1 Mo1 Ir1'
_cell_volume   64.28
_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
  Ni  Ni3  1  0.18  0.18  0.18  1.0
  Mo  Mo2  1  0.77  0.77  0.77  1.0
  Ir  Ir0  1  0.59  0.59  0.59  1.0

data_KNiMoIr
_symmetry_space_group_name_H-M   R3m
_cell_length_a   4.5
_cell_length_b   4.5
_cell_length_c   11.01
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   160
_chemical_formula_structural   KNiMoIr
_chemical_formula_sum   'K3 Ni3 Mo3 Ir3'
_cell_volume   192.84
_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
  Ni  Ni1  3  0.0  0.0  0.82  1.0
  Mo  Mo2  3  0.0  0.0  0.23  1.0
  Ir  Ir3  3  0.0  0.0  0.41  1.0

K Ni Mo Ir
K Ni Mo Ir 0 1 o o o 2 3 o o o 
KMoIrNi crystallizes in the trigonal R3m space group. K(1) is bonded in a 1-coordinate geometry to four equivalent Mo(1), three equivalent Ir(1), and one Ni(1) atom. There is one shorter (2.54 Å) and three longer (2.83 Å) K(1)-Mo(1) bond lengths. All K(1)-Ir(1) bond lengths are 2.73 Å. The K(1)-Ni(1) bond length is 1.98 Å. Mo(1) is bonded in a 8-coordinate geometry to four equivalent K(1), one Ir(1), and three equivalent Ni(1) atoms. The Mo(1)-Ir(1) bond length is 1.98 Å. All Mo(1)-Ni(1) bond lengths are 2.73 Å. Ir(1) is bonded in a 7-coordinate geometry to three equivalent K(1), one Mo(1), and three equivalent Ni(1) atoms. All Ir(1)-Ni(1) bond lengths are 2.73 Å. Ni(1) is bonded in a single-bond geometry to one K(1), three equivalent Mo(1), and three equivalent Ir(1) atoms.