data_ZrIrSe
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.49
_cell_length_b   4.49
_cell_length_c   4.49
_cell_angle_alpha   60.0
_cell_angle_beta   60.0
_cell_angle_gamma   60.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   ZrIrSe
_chemical_formula_sum   'Zr1 Ir1 Se1'
_cell_volume   64.15
_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
  Zr  Zr2  1  0.59  0.59  0.59  1.0
  Ir  Ir0  1  0.18  0.18  0.18  1.0
  Se  Se1  1  0.0  0.0  0.0  1.0

data_ZrIrSe
_symmetry_space_group_name_H-M   R3m
_cell_length_a   4.49
_cell_length_b   4.49
_cell_length_c   11.01
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   160
_chemical_formula_structural   ZrIrSe
_chemical_formula_sum   'Zr3 Ir3 Se3'
_cell_volume   192.46
_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
  Zr  Zr0  3  0.0  0.0  0.41  1.0
  Ir  Ir1  3  0.0  0.0  0.82  1.0
  Se  Se2  3  0.0  0.0  0.0  1.0

Zr Ir Se
ZrIrSe crystallizes in the trigonal R3m space group. Zr(1) is bonded in a 6-coordinate geometry to three equivalent Ir(1) and three equivalent Se(1) atoms. All Zr(1)-Ir(1) bond lengths are 2.73 Å. All Zr(1)-Se(1) bond lengths are 2.73 Å. Ir(1) is bonded to three equivalent Zr(1) and one Se(1) atom to form distorted IrZr3Se tetrahedra that share corners with three equivalent Se(1)Zr3Ir tetrahedra, corners with six equivalent Ir(1)Zr3Se tetrahedra, and edges with three equivalent Se(1)Zr3Ir tetrahedra. The Ir(1)-Se(1) bond length is 1.95 Å. Se(1) is bonded to three equivalent Zr(1) and one Ir(1) atom to form distorted SeZr3Ir tetrahedra that share corners with three equivalent Ir(1)Zr3Se tetrahedra, corners with six equivalent Se(1)Zr3Ir tetrahedra, and edges with three equivalent Ir(1)Zr3Se tetrahedra.