data_ZrNbOs2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.17
_cell_length_b   3.17
_cell_length_c   6.8
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   ZrNbOs2
_chemical_formula_sum   'Zr1 Nb1 Os2'
_cell_volume   68.3
_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  Zr3  1  0.0  0.0  0.0  1.0
  Nb  Nb0  1  0.0  0.0  0.4  1.0
  Os  Os1  1  0.58  0.58  1.0  1.0
  Os  Os2  1  0.58  0.58  0.8  1.0

data_ZrNbOs2
_symmetry_space_group_name_H-M   Cm
_cell_length_a   4.48
_cell_length_b   4.48
_cell_length_c   6.8
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   8
_chemical_formula_structural   ZrNbOs2
_chemical_formula_sum   'Zr2 Nb2 Os4'
_cell_volume   136.61
_cell_formula_units_Z   2
loop_
 _symmetry_equiv_pos_site_id
 _symmetry_equiv_pos_as_xyz
  1  'x, y, z'
  2  'x, -y, z'
  3  'x+1/2, y+1/2, z'
  4  'x+1/2, -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  0.0  0.0  0.0  1.0
  Nb  Nb1  2  0.0  0.0  0.4  1.0
  Os  Os2  2  0.08  0.5  0.8  1.0
  Os  Os3  2  0.08  0.5  1.0  1.0

Zr Nb Os Os
Zr Nb Os Os 0 3 - - - 0 2 - - - 0 2 - o - 0 2 o - - 0 1 o o o 1 2 - - - 1 2 - o - 1 2 o - - 1 3 - - o 1 3 - o o 1 3 o - o 1 1 + o o 1 1 o + o 2 3 o o o 
ZrNbOs2 crystallizes in the monoclinic Cm space group. Zr(1) is bonded in a 3-coordinate geometry to one Nb(1) and four equivalent Os(1) atoms. The Zr(1)-Nb(1) bond length is 2.72 Å. There are a spread of Zr(1)-Os(1) bond distances ranging from 1.86-2.62 Å. Nb(1) is bonded in a 2-coordinate geometry to one Zr(1) and one Os(2) atom. The Nb(1)-Os(2) bond length is 3.31 Å. There are two inequivalent Os sites. In the first Os site, Os(1) is bonded in a 5-coordinate geometry to four equivalent Zr(1) and one Os(2) atom. The Os(1)-Os(2) bond length is 1.34 Å. In the second Os site, Os(2) is bonded in a distorted single-bond geometry to one Nb(1) and one Os(1) atom.