data_GeIrSe2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.65
_cell_length_b   4.65
_cell_length_c   4.65
_cell_angle_alpha   60.0
_cell_angle_beta   60.0
_cell_angle_gamma   60.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   GeIrSe2
_chemical_formula_sum   'Ge1 Ir1 Se2'
_cell_volume   70.92
_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
  Ge  Ge0  1  0.0  0.0  0.0  1.0
  Ir  Ir1  1  0.29  0.29  0.29  1.0
  Se  Se2  1  0.93  0.93  0.93  1.0
  Se  Se3  1  0.64  0.64  0.64  1.0

data_GeIrSe2
_symmetry_space_group_name_H-M   R3m
_cell_length_a   4.65
_cell_length_b   4.65
_cell_length_c   11.38
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   160
_chemical_formula_structural   GeIrSe2
_chemical_formula_sum   'Ge3 Ir3 Se6'
_cell_volume   212.76
_cell_formula_units_Z   3
loop_
 _symmetry_equiv_pos_site_id
 _symmetry_equiv_pos_as_xyz
  1  'x, y, z'
  2  '-y, x-y, z'
  3  '-x+y, -x, z'
  4  '-y, -x, z'
  5  '-x+y, y, z'
  6  'x, x-y, z'
  7  'x+1/3, y+2/3, z+2/3'
  8  '-y+1/3, x-y+2/3, z+2/3'
  9  '-x+y+1/3, -x+2/3, z+2/3'
  10  '-y+1/3, -x+2/3, z+2/3'
  11  '-x+y+1/3, y+2/3, z+2/3'
  12  'x+1/3, x-y+2/3, z+2/3'
  13  'x+2/3, y+1/3, z+1/3'
  14  '-y+2/3, x-y+1/3, z+1/3'
  15  '-x+y+2/3, -x+1/3, z+1/3'
  16  '-y+2/3, -x+1/3, z+1/3'
  17  '-x+y+2/3, y+1/3, z+1/3'
  18  'x+2/3, x-y+1/3, z+1/3'
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
  Ge  Ge0  3  0.0  0.0  0.0  1.0
  Ir  Ir1  3  0.0  0.0  0.71  1.0
  Se  Se2  3  0.0  0.0  0.07  1.0
  Se  Se3  3  0.0  0.0  0.36  1.0

Ge Ir Se Se
Ge Ir Se Se 0 2 - - - 0 1 o o - 0 1 o - o 0 1 - o o 0 3 o - - 0 3 - o - 0 3 - - o 1 2 - - o 1 2 - o - 1 2 o - - 1 3 - o o 1 3 o - o 1 3 o o - 2 3 + o o 2 3 o + o 2 3 o o + 
IrGeSe2 crystallizes in the trigonal R3m space group. Ir(1) is bonded in a 10-coordinate geometry to four equivalent Ge(1), three equivalent Se(1), and three equivalent Se(2) atoms. There are three shorter (2.74 Å) and one longer (3.25 Å) Ir(1)-Ge(1) bond length. All Ir(1)-Se(1) bond lengths are 2.70 Å. All Ir(1)-Se(2) bond lengths are 2.70 Å. Ge(1) is bonded in a single-bond geometry to four equivalent Ir(1), one Se(1), and three equivalent Se(2) atoms. The Ge(1)-Se(1) bond length is 0.82 Å. All Ge(1)-Se(2) bond lengths are 2.70 Å. There are two inequivalent Se sites. In the first Se site, Se(1) is bonded in a single-bond geometry to three equivalent Ir(1) and one Ge(1) atom. In the second Se site, Se(2) is bonded in a distorted hexagonal planar geometry to three equivalent Ir(1) and three equivalent Ge(1) atoms.