data_Zr12Se17
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   9.32
_cell_length_b   9.32
_cell_length_c   9.32
_cell_angle_alpha   109.47
_cell_angle_beta   109.47
_cell_angle_gamma   109.47
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Zr12Se17
_chemical_formula_sum   'Zr12 Se17'
_cell_volume   624.11
_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  Zr17  1  0.26  0.09  0.26  1.0
  Zr  Zr18  1  0.12  0.47  0.12  1.0
  Zr  Zr19  1  0.88  0.29  0.12  1.0
  Zr  Zr20  1  0.12  0.29  0.88  1.0
  Zr  Zr21  1  0.88  0.12  0.29  1.0
  Zr  Zr22  1  0.12  0.88  0.29  1.0
  Zr  Zr23  1  0.12  0.12  0.47  1.0
  Zr  Zr24  1  0.26  0.26  0.09  1.0
  Zr  Zr25  1  0.29  0.12  0.88  1.0
  Zr  Zr26  1  0.29  0.88  0.12  1.0
  Zr  Zr27  1  0.09  0.26  0.26  1.0
  Zr  Zr28  1  0.47  0.12  0.12  1.0
  Se  Se0  1  0.49  0.21  0.49  1.0
  Se  Se1  1  0.9  0.83  0.9  1.0
  Se  Se2  1  0.49  0.55  0.51  1.0
  Se  Se3  1  0.51  0.55  0.49  1.0
  Se  Se4  1  0.49  0.51  0.55  1.0
  Se  Se5  1  0.51  0.49  0.55  1.0
  Se  Se6  1  0.9  0.9  0.83  1.0
  Se  Se7  1  0.49  0.49  0.21  1.0
  Se  Se8  1  0.55  0.51  0.49  1.0
  Se  Se9  1  0.55  0.49  0.51  1.0
  Se  Se10  1  0.21  0.49  0.49  1.0
  Se  Se11  1  0.83  0.9  0.9  1.0
  Se  Se12  1  0.41  0.59  0.41  1.0
  Se  Se13  1  0.98  0.98  0.98  1.0
  Se  Se14  1  0.41  0.41  0.59  1.0
  Se  Se15  1  0.59  0.41  0.41  1.0
  Se  Se16  1  0.0  0.0  0.0  1.0

data_Zr12Se17
_symmetry_space_group_name_H-M   R3m
_cell_length_a   15.23
_cell_length_b   15.23
_cell_length_c   9.32
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   160
_chemical_formula_structural   Zr12Se17
_chemical_formula_sum   'Zr36 Se51'
_cell_volume   1872.33
_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+2/3, y+1/3, z+1/3'
  8  '-y+2/3, x-y+1/3, z+1/3'
  9  '-x+y+2/3, -x+1/3, z+1/3'
  10  '-y+2/3, -x+1/3, z+1/3'
  11  '-x+y+2/3, y+1/3, z+1/3'
  12  'x+2/3, x-y+1/3, z+1/3'
  13  'x+1/3, y+2/3, z+2/3'
  14  '-y+1/3, x-y+2/3, z+2/3'
  15  '-x+y+1/3, -x+2/3, z+2/3'
  16  '-y+1/3, -x+2/3, z+2/3'
  17  '-x+y+1/3, y+2/3, z+2/3'
  18  'x+1/3, x-y+2/3, z+2/3'
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  18  0.02  0.22  0.1  1.0
  Zr  Zr1  9  0.06  0.12  0.21  1.0
  Zr  Zr2  9  0.22  0.43  0.9  1.0
  Se  Se3  18  0.04  0.0  0.52  1.0
  Se  Se4  9  0.02  0.98  0.88  1.0
  Se  Se5  9  0.09  0.18  0.39  1.0
  Se  Se6  9  0.13  0.06  0.47  1.0
  Se  Se7  3  0.0  0.0  0.0  1.0
  Se  Se8  3  0.0  0.0  0.98  1.0

Zr Zr Zr Zr Zr Zr Zr Zr Zr Zr Zr Zr Se Se Se Se Se Se Se Se Se Se Se Se Se Se Se Se Se
Zr Zr Zr Zr Zr Zr Zr Zr Zr Zr Zr Zr Se Se Se Se Se Se Se Se Se Se Se Se Se Se Se Se Se 0 28 o o o 0 5 o - o 0 9 o - o 0 12 o o o 0 6 o o o 0 11 o o o 1 2 - o o 1 7 o o o 1 3 o o - 1 10 o o o 1 24 o o o 2 10 + o o 3 7 o o + 4 10 + o o 4 6 + o o 5 6 o + o 6 10 o o o 6 26 o o o 7 28 o o o 7 8 o o - 7 19 o o o 7 11 o o o 8 11 o o + 9 11 o + o 10 28 o o o 10 22 o o o 11 27 o o o 12 21 o o o 12 17 o o o 12 26 o o o 12 27 o o o 13 18 o o o 13 23 o o o 13 25 o o o 14 15 o o o 14 22 o o o 14 24 o o o 15 19 o o o 15 24 o o o 16 17 o o o 16 22 o o o 16 26 o o o 17 26 o o o 18 23 o o o 18 25 o o o 19 24 o o o 19 27 o o o 19 20 o o o 20 21 o o o 20 27 o o o 21 27 o o o 22 26 o o o 22 24 o o o 23 25 o o o 25 28 + + + 
Zr12Se17 crystallizes in the trigonal R3m space group. There are three inequivalent Zr sites. In the first Zr site, Zr(1) is bonded in a 1-coordinate geometry to two equivalent Zr(3) and one Se(1) atom. Both Zr(1)-Zr(3) bond lengths are 2.13 Å. The Zr(1)-Se(1) bond length is 1.95 Å. In the second Zr site, Zr(2) is bonded in a distorted single-bond geometry to four equivalent Zr(3) and one Se(4) atom. There are two shorter (2.29 Å) and two longer (3.60 Å) Zr(2)-Zr(3) bond lengths. The Zr(2)-Se(4) bond length is 2.60 Å. In the third Zr site, Zr(3) is bonded in a 7-coordinate geometry to one Zr(1), one Zr(3), two equivalent Zr(2), one Se(1), one Se(2), and one Se(6) atom. The Zr(3)-Zr(3) bond length is 2.66 Å. The Zr(3)-Se(1) bond length is 3.11 Å. The Zr(3)-Se(2) bond length is 3.35 Å. The Zr(3)-Se(6) bond length is 3.29 Å. There are six inequivalent Se sites. In the first Se site, Se(1) is bonded in a single-bond geometry to one Zr(1) and two equivalent Zr(3) atoms. In the second Se site, Se(2) is bonded in a 3-coordinate geometry to two equivalent Zr(3), one Se(5), and two equivalent Se(2) atoms. The Se(2)-Se(5) bond length is 1.12 Å. Both Se(2)-Se(2) bond lengths are 1.03 Å. In the third Se site, Se(3) is bonded in a distorted bent 120 degrees geometry to one Se(4) and two equivalent Se(3) atoms. The Se(3)-Se(4) bond length is 1.31 Å. There is one shorter (0.45 Å) and one longer (0.58 Å) Se(3)-Se(3) bond length. In the fourth Se site, Se(4) is bonded in a 3-coordinate geometry to one Zr(2) and two equivalent Se(3) atoms. In the fifth Se site, Se(5) is bonded in a distorted single-bond geometry to one Se(6) and three equivalent Se(2) atoms. The Se(5)-Se(6) bond length is 0.20 Å. In the sixth Se site, Se(6) is bonded in a distorted single-bond geometry to six equivalent Zr(3) and one Se(5) atom.