data_Ga2IrSe
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   2.97
_cell_length_b   2.97
_cell_length_c   7.86
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   91.29
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Ga2IrSe
_chemical_formula_sum   'Ga2 Ir1 Se1'
_cell_volume   69.37
_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  0.08  0.0  0.31  1.0
  Ga  Ga1  1  0.08  0.0  0.55  1.0
  Ir  Ir2  1  0.0  0.0  0.93  1.0
  Se  Se3  1  0.0  0.0  0.0  1.0

data_Ga2IrSe
_symmetry_space_group_name_H-M   Pm
_cell_length_a   2.97
_cell_length_b   2.97
_cell_length_c   7.86
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   6
_chemical_formula_structural   Ga2IrSe
_chemical_formula_sum   'Ga2 Ir1 Se1'
_cell_volume   69.39
_cell_formula_units_Z   1
loop_
 _symmetry_equiv_pos_site_id
 _symmetry_equiv_pos_as_xyz
  1  'x, y, z'
  2  '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  0.08  0.0  0.31  1.0
  Ga  Ga1  1  0.08  0.0  0.55  1.0
  Ir  Ir2  1  0.0  0.0  0.93  1.0
  Se  Se3  1  0.0  0.0  0.0  1.0

Ga Ga Ir Se
IrGa2Se crystallizes in the monoclinic Pm space group. Ir(1) is bonded in a single-bond geometry to one Ga(2) and one Se(1) atom. The Ir(1)-Ga(2) bond length is 3.02 Å. The Ir(1)-Se(1) bond length is 0.55 Å. There are two inequivalent Ga sites. In the first Ga site, Ga(1) is bonded in a distorted linear geometry to one Ga(2) and one Se(1) atom. The Ga(1)-Ga(2) bond length is 1.83 Å. The Ga(1)-Se(1) bond length is 2.47 Å. In the second Ga site, Ga(2) is bonded to one Ir(1), one Ga(1), and four equivalent Ga(2) atoms to form a mixture of distorted corner and edge-sharing GaGa5Ir octahedra. The corner-sharing octahedra are not tilted. All Ga(2)-Ga(2) bond lengths are 2.97 Å. Se(1) is bonded in a single-bond geometry to one Ir(1) and one Ga(1) atom.