data_KMo2Ir
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.11
_cell_length_b   3.11
_cell_length_c   8.79
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   KMo2Ir
_chemical_formula_sum   'K1 Mo2 Ir1'
_cell_volume   85.12
_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
  Mo  Mo2  1  0.56  0.56  0.09  1.0
  Mo  Mo3  1  0.56  0.56  0.7  1.0
  Ir  Ir0  1  0.0  0.0  0.39  1.0

data_KMo2Ir
_symmetry_space_group_name_H-M   Cm
_cell_length_a   4.4
_cell_length_b   4.4
_cell_length_c   8.79
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   8
_chemical_formula_structural   KMo2Ir
_chemical_formula_sum   'K2 Mo4 Ir2'
_cell_volume   170.23
_cell_formula_units_Z   2
loop_
 _symmetry_equiv_pos_site_id
 _symmetry_equiv_pos_as_xyz
  1  'x, y, z'
  2  'x, -y, z'
  3  'x+1/2, y+1/2, z'
  4  'x+1/2, -y+1/2, 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  2  0.0  0.0  0.0  1.0
  Mo  Mo1  2  0.06  0.5  0.09  1.0
  Mo  Mo2  2  0.06  0.5  0.7  1.0
  Ir  Ir3  2  0.0  0.0  0.39  1.0

K Mo Mo Ir
KMo2Ir crystallizes in the monoclinic Cm space group. K(1) is bonded in a 4-coordinate geometry to four equivalent Mo(1), four equivalent Mo(2), and one Ir(1) atom. There are a spread of K(1)-Mo(1) bond distances ranging from 2.09-2.56 Å. There are a spread of K(1)-Mo(2) bond distances ranging from 3.29-3.60 Å. The K(1)-Ir(1) bond length is 3.45 Å. There are two inequivalent Mo sites. In the first Mo site, Mo(1) is bonded in a 4-coordinate geometry to four equivalent K(1), one Mo(2), and four equivalent Ir(1) atoms. The Mo(1)-Mo(2) bond length is 3.40 Å. There are a spread of Mo(1)-Ir(1) bond distances ranging from 3.33-3.64 Å. In the second Mo site, Mo(2) is bonded in a 13-coordinate geometry to four equivalent K(1), one Mo(1), four equivalent Mo(2), and four equivalent Ir(1) atoms. All Mo(2)-Mo(2) bond lengths are 3.11 Å. There are a spread of Mo(2)-Ir(1) bond distances ranging from 3.33-3.64 Å. Ir(1) is bonded in a 13-coordinate geometry to one K(1), four equivalent Mo(1), four equivalent Mo(2), and four equivalent Ir(1) atoms. All Ir(1)-Ir(1) bond lengths are 3.11 Å.