data_GaIr2Se
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.57
_cell_length_b   4.57
_cell_length_c   2.97
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   99.4
_symmetry_Int_Tables_number   1
_chemical_formula_structural   GaIr2Se
_chemical_formula_sum   'Ga1 Ir2 Se1'
_cell_volume   61.36
_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  0.0  0.0  0.0  1.0
  Ir  Ir1  1  0.48  0.74  0.49  1.0
  Ir  Ir2  1  0.48  0.26  0.49  1.0
  Se  Se3  1  0.96  0.0  0.0  1.0

data_GaIr2Se
_symmetry_space_group_name_H-M   Pm
_cell_length_a   4.57
_cell_length_b   2.97
_cell_length_c   4.57
_cell_angle_alpha   90.0
_cell_angle_beta   99.4
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   6
_chemical_formula_structural   GaIr2Se
_chemical_formula_sum   'Ga1 Ir2 Se1'
_cell_volume   61.36
_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  0.0  0.0  0.0  1.0
  Ir  Ir1  1  0.48  0.5  0.26  1.0
  Ir  Ir2  1  0.48  0.5  0.74  1.0
  Se  Se3  1  0.96  0.0  0.0  1.0

Ga Ir Ir Se
Ir2GaSe crystallizes in the triclinic P1 space group. There are two inequivalent Ir sites. In the first Ir site, Ir(1) is bonded in a 8-coordinate geometry to two equivalent Ir(1), two equivalent Ir(2), two equivalent Ga(1), and two equivalent Se(1) atoms. Both Ir(1)-Ir(1) bond lengths are 2.97 Å. There is one shorter (2.23 Å) and one longer (2.34 Å) Ir(1)-Ir(2) bond length. There is one shorter (3.02 Å) and one longer (3.05 Å) Ir(1)-Ga(1) bond length. There is one shorter (2.73 Å) and one longer (2.77 Å) Ir(1)-Se(1) bond length. In the second Ir site, Ir(2) is bonded in a 8-coordinate geometry to two equivalent Ir(1), two equivalent Ir(2), two equivalent Ga(1), and two equivalent Se(1) atoms. Both Ir(2)-Ir(2) bond lengths are 2.97 Å. There is one shorter (2.73 Å) and one longer (2.77 Å) Ir(2)-Ga(1) bond length. There is one shorter (3.02 Å) and one longer (3.05 Å) Ir(2)-Se(1) bond length. Ga(1) is bonded in a single-bond geometry to two equivalent Ir(1), two equivalent Ir(2), and one Se(1) atom. The Ga(1)-Se(1) bond length is 0.19 Å. Se(1) is bonded in a single-bond geometry to two equivalent Ir(1), two equivalent Ir(2), and one Ga(1) atom.