data_MoIrOs2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.29
_cell_length_b   3.29
_cell_length_c   5.59
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   MoIrOs2
_chemical_formula_sum   'Mo1 Ir1 Os2'
_cell_volume   60.42
_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
  Mo  Mo1  1  0.0  0.0  0.0  1.0
  Ir  Ir0  1  0.0  0.0  0.8  1.0
  Os  Os2  1  0.64  0.64  0.46  1.0
  Os  Os3  1  0.64  0.64  0.13  1.0

data_MoIrOs2
_symmetry_space_group_name_H-M   Cm
_cell_length_a   4.65
_cell_length_b   4.65
_cell_length_c   5.59
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   8
_chemical_formula_structural   MoIrOs2
_chemical_formula_sum   'Mo2 Ir2 Os4'
_cell_volume   120.85
_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
  Mo  Mo0  2  0.0  0.0  0.0  1.0
  Ir  Ir1  2  0.0  0.0  0.8  1.0
  Os  Os2  2  0.14  0.5  0.13  1.0
  Os  Os3  2  0.14  0.5  0.46  1.0

Mo Ir Os Os
MoOs2Ir crystallizes in the monoclinic Cm space group. Mo(1) is bonded in a 2-coordinate geometry to three equivalent Os(2) and one Ir(1) atom. There is one shorter (1.82 Å) and two longer (2.53 Å) Mo(1)-Os(2) bond lengths. The Mo(1)-Ir(1) bond length is 1.14 Å. There are two inequivalent Os sites. In the first Os site, Os(1) is bonded in a 2-coordinate geometry to one Os(2) and one Ir(1) atom. The Os(1)-Os(2) bond length is 1.83 Å. The Os(1)-Ir(1) bond length is 2.51 Å. In the second Os site, Os(2) is bonded in a 4-coordinate geometry to three equivalent Mo(1) and one Os(1) atom. Ir(1) is bonded in a single-bond geometry to one Mo(1) and one Os(1) atom.