data_Zr11Os4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   9.55
_cell_length_b   9.55
_cell_length_c   9.55
_cell_angle_alpha   60.0
_cell_angle_beta   60.0
_cell_angle_gamma   60.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Zr11Os4
_chemical_formula_sum   'Zr22 Os8'
_cell_volume   616.34
_cell_formula_units_Z   2
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  Zr8  1  0.18  0.18  0.58  1.0
  Zr  Zr9  1  0.18  0.58  0.18  1.0
  Zr  Zr10  1  0.58  0.58  0.58  1.0
  Zr  Zr11  1  0.58  0.18  0.18  1.0
  Zr  Zr12  1  0.33  0.93  0.33  1.0
  Zr  Zr13  1  0.33  0.33  0.93  1.0
  Zr  Zr14  1  0.93  0.93  0.93  1.0
  Zr  Zr15  1  0.93  0.33  0.33  1.0
  Zr  Zr16  1  0.96  0.96  0.55  1.0
  Zr  Zr17  1  0.96  0.55  0.96  1.0
  Zr  Zr18  1  0.55  0.55  0.55  1.0
  Zr  Zr19  1  0.55  0.96  0.96  1.0
  Zr  Zr20  1  0.55  0.96  0.55  1.0
  Zr  Zr21  1  0.55  0.55  0.96  1.0
  Zr  Zr22  1  0.96  0.96  0.96  1.0
  Zr  Zr23  1  0.96  0.55  0.55  1.0
  Zr  Zr24  1  0.75  0.46  0.75  1.0
  Zr  Zr25  1  0.75  0.05  0.75  1.0
  Zr  Zr26  1  0.75  0.75  0.05  1.0
  Zr  Zr27  1  0.75  0.75  0.46  1.0
  Zr  Zr28  1  0.46  0.75  0.75  1.0
  Zr  Zr29  1  0.05  0.75  0.75  1.0
  Os  Os0  1  0.38  0.75  0.38  1.0
  Os  Os1  1  0.38  0.0  0.38  1.0
  Os  Os2  1  0.38  0.38  0.0  1.0
  Os  Os3  1  0.38  0.38  0.75  1.0
  Os  Os4  1  0.75  0.38  0.38  1.0
  Os  Os5  1  0.0  0.38  0.38  1.0
  Os  Os6  1  0.75  0.75  0.75  1.0
  Os  Os7  1  0.0  0.0  0.0  1.0

data_Zr11Os4
_symmetry_space_group_name_H-M   R3m
_cell_length_a   9.55
_cell_length_b   9.55
_cell_length_c   23.4
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   160
_chemical_formula_structural   Zr11Os4
_chemical_formula_sum   'Zr66 Os24'
_cell_volume   1849.03
_cell_formula_units_Z   6
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  9  0.06  0.53  0.98  1.0
  Zr  Zr1  9  0.07  0.53  0.36  1.0
  Zr  Zr2  9  0.1  0.19  0.15  1.0
  Zr  Zr3  9  0.19  0.1  0.34  1.0
  Zr  Zr4  9  0.2  0.39  0.84  1.0
  Zr  Zr5  9  0.2  0.4  0.47  1.0
  Zr  Zr6  3  0.0  0.0  0.04  1.0
  Zr  Zr7  3  0.0  0.0  0.07  1.0
  Zr  Zr8  3  0.0  0.0  0.42  1.0
  Zr  Zr9  3  0.0  0.0  0.45  1.0
  Os  Os10  9  0.08  0.54  0.16  1.0
  Os  Os11  9  0.21  0.42  0.42  1.0
  Os  Os12  3  0.0  0.0  -0.0  1.0
  Os  Os13  3  0.0  0.0  0.25  1.0

Zr Zr Zr Zr Zr Zr Zr Zr Zr Zr Zr Zr Zr Zr Zr Zr Zr Zr Zr Zr Zr Zr Os Os Os Os Os Os Os Os
Zr11Os4 crystallizes in the trigonal R3m space group. There are ten inequivalent Zr sites. In the first Zr site, Zr(1) is bonded in a distorted L-shaped geometry to two equivalent Os(2) atoms. Both Zr(1)-Os(2) bond lengths are 2.55 Å. In the second Zr site, Zr(2) is bonded in a single-bond geometry to one Zr(6) and three equivalent Zr(9) atoms. The Zr(2)-Zr(6) bond length is 0.62 Å. All Zr(2)-Zr(9) bond lengths are 2.49 Å. In the third Zr site, Zr(3) is bonded in a bent 120 degrees geometry to one Os(1) and one Os(2) atom. The Zr(3)-Os(1) bond length is 1.41 Å. The Zr(3)-Os(2) bond length is 1.25 Å. In the fourth Zr site, Zr(4) is bonded in a single-bond geometry to one Zr(8) and three equivalent Zr(10) atoms. The Zr(4)-Zr(8) bond length is 0.62 Å. All Zr(4)-Zr(10) bond lengths are 2.49 Å. In the fifth Zr site, Zr(5) is bonded in a 3-coordinate geometry to two equivalent Zr(10) and one Os(3) atom. Both Zr(5)-Zr(10) bond lengths are 2.12 Å. The Zr(5)-Os(3) bond length is 2.77 Å. In the sixth Zr site, Zr(6) is bonded in a distorted tetrahedral geometry to one Zr(2) and three equivalent Os(1) atoms. All Zr(6)-Os(1) bond lengths are 2.35 Å. In the seventh Zr site, Zr(7) is bonded in a 4-coordinate geometry to two equivalent Zr(9), one Os(2), and one Os(3) atom. Both Zr(7)-Zr(9) bond lengths are 2.12 Å. The Zr(7)-Os(2) bond length is 2.65 Å. The Zr(7)-Os(3) bond length is 2.77 Å. In the eighth Zr site, Zr(8) is bonded in a distorted linear geometry to one Zr(4) and one Os(4) atom. The Zr(8)-Os(4) bond length is 0.95 Å. In the ninth Zr site, Zr(9) is bonded in a 4-coordinate geometry to one Zr(2), two equivalent Zr(7), and one Os(3) atom. The Zr(9)-Os(3) bond length is 2.78 Å. In the tenth Zr site, Zr(10) is bonded in a 6-coordinate geometry to one Zr(4), two equivalent Zr(5), one Os(3), and two equivalent Os(1) atoms. The Zr(10)-Os(3) bond length is 2.78 Å. Both Zr(10)-Os(1) bond lengths are 3.41 Å. There are four inequivalent Os sites. In the first Os site, Os(1) is bonded in a distorted bent 120 degrees geometry to one Zr(3), one Zr(6), and two equivalent Zr(10) atoms. In the second Os site, Os(2) is bonded in a distorted single-bond geometry to one Zr(3), one Zr(7), and two equivalent Zr(1) atoms. In the third Os site, Os(3) is bonded in a cuboctahedral geometry to three equivalent Zr(10), three equivalent Zr(5), three equivalent Zr(7), and three equivalent Zr(9) atoms. In the fourth Os site, Os(4) is bonded in a single-bond geometry to one Zr(8) atom.