data_IrWSe2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.18
_cell_length_b   3.18
_cell_length_c   6.33
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   IrWSe2
_chemical_formula_sum   'Ir1 W1 Se2'
_cell_volume   63.92
_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
  Ir  Ir0  1  0.0  0.0  0.17  1.0
  W  W3  1  0.0  0.0  0.0  1.0
  Se  Se1  1  0.59  0.59  0.82  1.0
  Se  Se2  1  0.59  0.59  0.52  1.0

data_IrWSe2
_symmetry_space_group_name_H-M   Cm
_cell_length_a   4.49
_cell_length_b   4.49
_cell_length_c   6.33
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   8
_chemical_formula_structural   IrWSe2
_chemical_formula_sum   'Ir2 W2 Se4'
_cell_volume   127.83
_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
  Ir  Ir0  2  0.0  0.0  0.17  1.0
  W  W1  2  0.0  0.0  0.0  1.0
  Se  Se2  2  0.09  0.5  0.52  1.0
  Se  Se3  2  0.09  0.5  0.82  1.0

Ir W Se Se
WIrSe2 crystallizes in the monoclinic Cm space group. W(1) is bonded in a distorted single-bond geometry to one Ir(1) and four equivalent Se(1) atoms. The W(1)-Ir(1) bond length is 1.06 Å. There are a spread of W(1)-Se(1) bond distances ranging from 2.18-2.88 Å. Ir(1) is bonded in a single-bond geometry to one W(1) and three equivalent Se(2) atoms. There is one shorter (2.89 Å) and two longer (3.18 Å) Ir(1)-Se(2) bond lengths. There are two inequivalent Se sites. In the first Se site, Se(1) is bonded in a 5-coordinate geometry to four equivalent W(1) and one Se(2) atom. The Se(1)-Se(2) bond length is 1.90 Å. In the second Se site, Se(2) is bonded in a 4-coordinate geometry to three equivalent Ir(1) and one Se(1) atom.