data_ZrOs3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.37
_cell_length_b   9.0
_cell_length_c   5.39
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   ZrOs3
_chemical_formula_sum   'Zr4 Os12'
_cell_volume   260.21
_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  Zr12  1  0.27  0.75  0.17  1.0
  Zr  Zr13  1  0.42  0.25  0.48  1.0
  Zr  Zr14  1  0.95  0.75  0.91  1.0
  Zr  Zr15  1  0.1  0.25  0.22  1.0
  Os  Os0  1  0.96  0.25  0.92  1.0
  Os  Os1  1  0.7  0.84  0.77  1.0
  Os  Os2  1  0.7  0.66  0.77  1.0
  Os  Os3  1  0.99  0.34  0.46  1.0
  Os  Os4  1  0.99  0.16  0.46  1.0
  Os  Os5  1  0.09  0.75  0.23  1.0
  Os  Os6  1  0.27  0.25  0.16  1.0
  Os  Os7  1  0.38  0.84  0.93  1.0
  Os  Os8  1  0.38  0.66  0.93  1.0
  Os  Os9  1  0.67  0.34  0.62  1.0
  Os  Os10  1  0.67  0.16  0.62  1.0
  Os  Os11  1  0.41  0.75  0.46  1.0

data_ZrOs3
_symmetry_space_group_name_H-M   P2_1/m
_cell_length_a   5.37
_cell_length_b   9.0
_cell_length_c   5.39
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   11
_chemical_formula_structural   ZrOs3
_chemical_formula_sum   'Zr4 Os12'
_cell_volume   260.21
_cell_formula_units_Z   4
loop_
 _symmetry_equiv_pos_site_id
 _symmetry_equiv_pos_as_xyz
  1  'x, y, z'
  2  '-x, -y, -z'
  3  '-x, y+1/2, -z'
  4  'x, -y+1/2, 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  2  0.08  0.75  0.98  1.0
  Zr  Zr1  2  0.23  0.25  0.28  1.0
  Os  Os2  4  0.2  0.66  0.73  1.0
  Os  Os3  4  0.49  0.16  0.43  1.0
  Os  Os4  2  0.09  0.25  0.96  1.0
  Os  Os5  2  0.23  0.75  0.27  1.0

Zr Zr Zr Zr Os Os Os Os Os Os Os Os Os Os Os Os
ZrOs3 is Indium-like structured and crystallizes in the triclinic P-1 space group. The structure is zero-dimensional and consists of two ZrOs3 clusters. There are two inequivalent Zr sites. In the first Zr site, Zr(1) is bonded in a distorted single-bond geometry to one Os(1); one Os(6); and two equivalent Os(4,5) atoms. The Zr(1)-Os(1) bond length is 1.76 Å. The Zr(1)-Os(6) bond length is 0.99 Å. Both Zr(1)-Os(4,5) bond lengths are 1.64 Å. In the second Zr site, Zr(2) is bonded in a 3-coordinate geometry to one Os(6) and two equivalent Os(2,3) atoms. The Zr(2)-Os(6) bond length is 1.88 Å. Both Zr(2)-Os(2,3) bond lengths are 1.77 Å. There are four inequivalent Os sites. In the first Os site, Os(1) is bonded in a single-bond geometry to one Zr(1) atom. In the second Os site, Os(2,3) is bonded in a 2-coordinate geometry to one Zr(2) and one Os(2,3) atom. The Os(2,3)-Os(2,3) bond length is 1.60 Å. In the third Os site, Os(4,5) is bonded in a 1-coordinate geometry to one Zr(1) atom. In the fourth Os site, Os(6) is bonded in a distorted single-bond geometry to one Zr(1) and one Zr(2) atom.