data_SrIrSe
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.69
_cell_length_b   4.69
_cell_length_c   4.69
_cell_angle_alpha   60.0
_cell_angle_beta   60.0
_cell_angle_gamma   60.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   SrIrSe
_chemical_formula_sum   'Sr1 Ir1 Se1'
_cell_volume   72.83
_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
  Sr  Sr2  1  0.31  0.31  0.31  1.0
  Ir  Ir0  1  0.66  0.66  0.66  1.0
  Se  Se1  1  0.0  0.0  0.0  1.0

data_SrIrSe
_symmetry_space_group_name_H-M   R3m
_cell_length_a   4.69
_cell_length_b   4.69
_cell_length_c   11.48
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   160
_chemical_formula_structural   SrIrSe
_chemical_formula_sum   'Sr3 Ir3 Se3'
_cell_volume   218.5
_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
  Sr  Sr0  3  0.0  0.0  0.69  1.0
  Ir  Ir1  3  0.0  0.0  0.34  1.0
  Se  Se2  3  0.0  0.0  0.0  1.0

Sr Ir Se
Sr Ir Se 0 2 o o + 0 2 o + o 0 2 + o o 0 1 - o o 0 1 o - o 0 1 o o - 1 2 o + + 1 2 + o + 1 2 + + o 
SrIrSe crystallizes in the trigonal R3m space group. Sr(1) is bonded to four equivalent Ir(1) and four equivalent Se(1) atoms to form distorted SrIr4Se4 hexagonal bipyramids that share corners with six equivalent Ir(1)Sr4Se3 hexagonal pyramids, corners with six equivalent Se(1)Sr4Ir3 hexagonal pyramids, edges with twelve equivalent Sr(1)Ir4Se4 hexagonal bipyramids, edges with three equivalent Ir(1)Sr4Se3 hexagonal pyramids, and edges with three equivalent Se(1)Sr4Ir3 hexagonal pyramids. There are three shorter (2.71 Å) and one longer (3.93 Å) Sr(1)-Ir(1) bond length. There are three shorter (2.71 Å) and one longer (3.61 Å) Sr(1)-Se(1) bond length. Ir(1) is bonded to four equivalent Sr(1) and three equivalent Se(1) atoms to form distorted IrSr4Se3 hexagonal pyramids that share corners with six equivalent Sr(1)Ir4Se4 hexagonal bipyramids, corners with four equivalent Se(1)Sr4Ir3 hexagonal pyramids, corners with six equivalent Ir(1)Sr4Se3 hexagonal pyramids, edges with three equivalent Sr(1)Ir4Se4 hexagonal bipyramids, edges with six equivalent Ir(1)Sr4Se3 hexagonal pyramids, and edges with six equivalent Se(1)Sr4Ir3 hexagonal pyramids. All Ir(1)-Se(1) bond lengths are 2.71 Å. Se(1) is bonded to four equivalent Sr(1) and three equivalent Ir(1) atoms to form SeSr4Ir3 hexagonal pyramids that share corners with six equivalent Sr(1)Ir4Se4 hexagonal bipyramids, corners with four equivalent Ir(1)Sr4Se3 hexagonal pyramids, corners with six equivalent Se(1)Sr4Ir3 hexagonal pyramids, edges with three equivalent Sr(1)Ir4Se4 hexagonal bipyramids, edges with six equivalent Ir(1)Sr4Se3 hexagonal pyramids, and edges with six equivalent Se(1)Sr4Ir3 hexagonal pyramids.