data_ZrOs
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.67
_cell_length_b   4.67
_cell_length_c   7.82
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   ZrOs
_chemical_formula_sum   'Zr4 Os4'
_cell_volume   147.65
_cell_formula_units_Z   4
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  Zr4  1  0.0  0.0  0.95  1.0
  Zr  Zr5  1  0.0  0.0  0.86  1.0
  Zr  Zr6  1  0.34  0.35  0.86  1.0
  Zr  Zr7  1  0.0  0.7  0.95  1.0
  Os  Os0  1  0.34  0.35  0.63  1.0
  Os  Os1  1  0.0  0.7  0.54  1.0
  Os  Os2  1  0.0  0.7  0.19  1.0
  Os  Os3  1  0.34  0.35  0.28  1.0

data_ZrOs
_symmetry_space_group_name_H-M   P1
_cell_length_a   4.67
_cell_length_b   4.67
_cell_length_c   7.82
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   ZrOs
_chemical_formula_sum   'Zr4 Os4'
_cell_volume   147.65
_cell_formula_units_Z   4
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  Zr0  1  0.0  0.0  0.86  1.0
  Zr  Zr1  1  0.0  0.0  0.95  1.0
  Zr  Zr2  1  0.0  0.7  0.95  1.0
  Zr  Zr3  1  0.34  0.35  0.86  1.0
  Os  Os4  1  0.0  0.7  0.19  1.0
  Os  Os5  1  0.0  0.7  0.54  1.0
  Os  Os6  1  0.34  0.35  0.28  1.0
  Os  Os7  1  0.34  0.35  0.63  1.0

Zr Zr Zr Zr Os Os Os Os
OsZr crystallizes in the triclinic P1 space group. There are four inequivalent Zr sites. In the first Zr site, Zr(1) is bonded in a distorted single-bond geometry to one Zr(2) and one Os(4) atom. The Zr(1)-Zr(2) bond length is 0.72 Å. The Zr(1)-Os(4) bond length is 3.01 Å. In the second Zr site, Zr(2) is bonded in a distorted single-bond geometry to one Zr(1) and one Os(2) atom. The Zr(2)-Os(2) bond length is 2.92 Å. In the third Zr site, Zr(3) is bonded in a distorted single-bond geometry to one Os(1) and one Os(4) atom. The Zr(3)-Os(1) bond length is 1.83 Å. The Zr(3)-Os(4) bond length is 3.27 Å. In the fourth Zr site, Zr(4) is bonded in a 1-coordinate geometry to one Os(2) and one Os(3) atom. The Zr(4)-Os(2) bond length is 3.27 Å. The Zr(4)-Os(3) bond length is 1.83 Å. There are four inequivalent Os sites. In the first Os site, Os(1) is bonded in a single-bond geometry to one Zr(3), one Os(4), and three equivalent Os(2) atoms. The Os(1)-Os(4) bond length is 2.72 Å. There are a spread of Os(1)-Os(2) bond distances ranging from 2.73-2.86 Å. In the second Os site, Os(2) is bonded in a 6-coordinate geometry to one Zr(2), one Zr(4), one Os(3), and three equivalent Os(1) atoms. The Os(2)-Os(3) bond length is 2.72 Å. In the third Os site, Os(3) is bonded in a distorted single-bond geometry to one Zr(4), one Os(2), and three equivalent Os(4) atoms. There are a spread of Os(3)-Os(4) bond distances ranging from 2.73-2.86 Å. In the fourth Os site, Os(4) is bonded to one Zr(1), one Zr(3), one Os(1), and three equivalent Os(3) atoms to form distorted corner-sharing OsZr2Os4 octahedra. The corner-sharing octahedral tilt angles range from 64-68°.