data_Ga2IrSe
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.02
_cell_length_b   3.02
_cell_length_c   7.82
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Ga2IrSe
_chemical_formula_sum   'Ga2 Ir1 Se1'
_cell_volume   71.18
_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
  Ga  Ga0  1  0.51  0.51  0.19  1.0
  Ga  Ga1  1  0.0  0.0  0.23  1.0
  Ir  Ir2  1  0.51  0.51  0.79  1.0
  Se  Se3  1  0.0  0.0  0.52  1.0

data_Ga2IrSe
_symmetry_space_group_name_H-M   P4mm
_cell_length_a   3.02
_cell_length_b   3.02
_cell_length_c   7.82
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   99
_chemical_formula_structural   Ga2IrSe
_chemical_formula_sum   'Ga2 Ir1 Se1'
_cell_volume   71.18
_cell_formula_units_Z   1
loop_
 _symmetry_equiv_pos_site_id
 _symmetry_equiv_pos_as_xyz
  1  'x, y, z'
  2  '-y, x, z'
  3  '-x, -y, z'
  4  'y, -x, z'
  5  '-x, y, z'
  6  'y, x, z'
  7  'x, -y, z'
  8  '-y, -x, 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
  Ga  Ga0  1  0.0  0.0  0.23  1.0
  Ga  Ga1  1  0.5  0.5  0.19  1.0
  Ir  Ir2  1  0.5  0.5  0.79  1.0
  Se  Se3  1  0.0  0.0  0.52  1.0

Ga Ga Ir Se
IrGa2Se crystallizes in the monoclinic Cm space group. Ir(1) is bonded in a 9-coordinate geometry to four equivalent Ir(1), one Ga(1), and four equivalent Se(1) atoms. All Ir(1)-Ir(1) bond lengths are 3.02 Å. The Ir(1)-Ga(1) bond length is 3.09 Å. There are a spread of Ir(1)-Se(1) bond distances ranging from 2.99-3.04 Å. There are two inequivalent Ga sites. In the first Ga site, Ga(1) is bonded to one Ir(1) and four equivalent Ga(2) atoms to form a mixture of corner and edge-sharing GaGa4Ir square pyramids. There are a spread of Ga(1)-Ga(2) bond distances ranging from 2.12-2.19 Å. In the second Ga site, Ga(2) is bonded in a distorted single-bond geometry to four equivalent Ga(1) and one Se(1) atom. The Ga(2)-Se(1) bond length is 2.31 Å. Se(1) is bonded in a distorted single-bond geometry to four equivalent Ir(1) and one Ga(2) atom.