data_MoIr2Se
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   2.95
_cell_length_b   2.95
_cell_length_c   7.01
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   MoIr2Se
_chemical_formula_sum   'Mo1 Ir2 Se1'
_cell_volume   61.05
_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  Mo2  1  0.48  0.48  0.55  1.0
  Ir  Ir0  1  0.48  0.48  0.89  1.0
  Ir  Ir1  1  0.0  0.0  0.86  1.0
  Se  Se3  1  0.0  0.0  0.22  1.0

data_MoIr2Se
_symmetry_space_group_name_H-M   Cm
_cell_length_a   4.17
_cell_length_b   4.17
_cell_length_c   7.01
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   8
_chemical_formula_structural   MoIr2Se
_chemical_formula_sum   'Mo2 Ir4 Se2'
_cell_volume   122.1
_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  0.48  0.0  0.55  1.0
  Ir  Ir1  2  0.0  0.0  0.86  1.0
  Ir  Ir2  2  0.48  0.0  0.89  1.0
  Se  Se3  2  0.0  0.0  0.22  1.0

Mo Ir Ir Se
MoIr2Se crystallizes in the monoclinic Cm space group. Mo(1) is bonded in a 13-coordinate geometry to four equivalent Mo(1), one Ir(1), four equivalent Ir(2), and four equivalent Se(1) atoms. All Mo(1)-Mo(1) bond lengths are 2.95 Å. The Mo(1)-Ir(1) bond length is 2.40 Å. There are a spread of Mo(1)-Ir(2) bond distances ranging from 2.92-3.06 Å. There are a spread of Mo(1)-Se(1) bond distances ranging from 3.03-3.17 Å. There are two inequivalent Ir sites. In the first Ir site, Ir(1) is bonded in a 5-coordinate geometry to one Mo(1), four equivalent Ir(2), and four equivalent Se(1) atoms. There are a spread of Ir(1)-Ir(2) bond distances ranging from 2.00-2.20 Å. There are a spread of Ir(1)-Se(1) bond distances ranging from 3.05-3.19 Å. In the second Ir site, Ir(2) is bonded to four equivalent Mo(1), four equivalent Ir(1), and one Se(1) atom to form a mixture of distorted edge and face-sharing IrMo4Ir4Se square pyramids. The Ir(2)-Se(1) bond length is 2.58 Å. Se(1) is bonded in a 13-coordinate geometry to four equivalent Mo(1), one Ir(2), four equivalent Ir(1), and four equivalent Se(1) atoms. All Se(1)-Se(1) bond lengths are 2.95 Å.