data_Zr5Os24
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   8.39
_cell_length_b   8.39
_cell_length_c   8.39
_cell_angle_alpha   109.47
_cell_angle_beta   109.47
_cell_angle_gamma   109.47
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Zr5Os24
_chemical_formula_sum   'Zr5 Os24'
_cell_volume   453.85
_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  Zr24  1  0.05  0.95  0.05  1.0
  Zr  Zr25  1  0.95  0.05  0.05  1.0
  Zr  Zr26  1  0.05  0.05  0.95  1.0
  Zr  Zr27  1  0.79  0.79  0.79  1.0
  Zr  Zr28  1  0.0  0.0  0.0  1.0
  Os  Os0  1  0.87  0.13  0.73  1.0
  Os  Os1  1  0.13  0.87  0.73  1.0
  Os  Os2  1  0.87  0.87  0.95  1.0
  Os  Os3  1  0.97  0.97  0.11  1.0
  Os  Os4  1  0.87  0.95  0.87  1.0
  Os  Os5  1  0.97  0.11  0.97  1.0
  Os  Os6  1  0.13  0.73  0.87  1.0
  Os  Os7  1  0.87  0.73  0.13  1.0
  Os  Os8  1  0.73  0.13  0.87  1.0
  Os  Os9  1  0.73  0.87  0.13  1.0
  Os  Os10  1  0.11  0.97  0.97  1.0
  Os  Os11  1  0.95  0.87  0.87  1.0
  Os  Os12  1  0.6  0.4  0.16  1.0
  Os  Os13  1  0.4  0.6  0.16  1.0
  Os  Os14  1  0.44  0.44  0.69  1.0
  Os  Os15  1  0.4  0.4  0.53  1.0
  Os  Os16  1  0.44  0.69  0.44  1.0
  Os  Os17  1  0.4  0.53  0.4  1.0
  Os  Os18  1  0.4  0.16  0.6  1.0
  Os  Os19  1  0.6  0.16  0.4  1.0
  Os  Os20  1  0.16  0.4  0.6  1.0
  Os  Os21  1  0.16  0.6  0.4  1.0
  Os  Os22  1  0.53  0.4  0.4  1.0
  Os  Os23  1  0.69  0.44  0.44  1.0

data_Zr5Os24
_symmetry_space_group_name_H-M   R3m
_cell_length_a   13.69
_cell_length_b   13.69
_cell_length_c   8.39
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   160
_chemical_formula_structural   Zr5Os24
_chemical_formula_sum   'Zr15 Os72'
_cell_volume   1361.54
_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  9  0.04  0.07  0.02  1.0
  Zr  Zr1  3  0.0  0.0  0.0  1.0
  Zr  Zr2  3  0.0  0.0  0.79  1.0
  Os  Os3  18  0.02  0.23  0.39  1.0
  Os  Os4  18  0.15  0.45  0.58  1.0
  Os  Os5  9  0.05  0.03  0.9  1.0
  Os  Os6  9  0.08  0.04  0.44  1.0
  Os  Os7  9  0.09  0.05  0.02  1.0
  Os  Os8  9  0.16  0.08  0.52  1.0

Zr Zr Zr Zr Zr Os Os Os Os Os Os Os Os Os Os Os Os Os Os Os Os Os Os Os Os Os Os Os Os
Zr5Os24 crystallizes in the trigonal R3m space group. There are three inequivalent Zr sites. In the first Zr site, Zr(1) is bonded in a 5-coordinate geometry to one Zr(3), two equivalent Os(1), two equivalent Os(2), and two equivalent Os(3) atoms. The Zr(1)-Zr(3) bond length is 0.87 Å. Both Zr(1)-Os(1) bond lengths are 2.33 Å. Both Zr(1)-Os(2) bond lengths are 1.26 Å. Both Zr(1)-Os(3) bond lengths are 1.01 Å. In the second Zr site, Zr(2) is bonded in a 3-coordinate geometry to three equivalent Os(2) atoms. All Zr(2)-Os(2) bond lengths are 1.12 Å. In the third Zr site, Zr(3) is bonded in a 9-coordinate geometry to three equivalent Zr(1), three equivalent Os(2), and three equivalent Os(3) atoms. All Zr(3)-Os(2) bond lengths are 1.05 Å. All Zr(3)-Os(3) bond lengths are 1.12 Å. There are six inequivalent Os sites. In the first Os site, Os(1) is bonded in a 3-coordinate geometry to one Zr(1), one Os(1), one Os(3), and two equivalent Os(4) atoms. The Os(1)-Os(1) bond length is 1.92 Å. The Os(1)-Os(3) bond length is 1.95 Å. There is one shorter (3.10 Å) and one longer (3.46 Å) Os(1)-Os(4) bond length. In the second Os site, Os(2) is bonded in a 1-coordinate geometry to one Zr(2), one Zr(3), two equivalent Zr(1), and one Os(3) atom. The Os(2)-Os(3) bond length is 1.10 Å. In the third Os site, Os(3) is bonded in a 4-coordinate geometry to one Zr(3), two equivalent Zr(1), one Os(2), and two equivalent Os(1) atoms. In the fourth Os site, Os(4) is bonded in a 5-coordinate geometry to one Os(4), one Os(5), one Os(6), and two equivalent Os(1) atoms. The Os(4)-Os(4) bond length is 2.73 Å. The Os(4)-Os(5) bond length is 2.12 Å. The Os(4)-Os(6) bond length is 2.33 Å. In the fifth Os site, Os(5) is bonded in a distorted single-bond geometry to one Os(6) and two equivalent Os(4) atoms. The Os(5)-Os(6) bond length is 1.15 Å. In the sixth Os site, Os(6) is bonded in a 1-coordinate geometry to one Os(5) and two equivalent Os(4) atoms.