data_Zr2OsCl
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.17
_cell_length_b   4.17
_cell_length_c   7.75
_cell_angle_alpha   111.49
_cell_angle_beta   111.49
_cell_angle_gamma   46.33
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Zr2OsCl
_chemical_formula_sum   'Zr2 Os1 Cl1'
_cell_volume   89.25
_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  Zr2  1  0.12  0.0  0.96  1.0
  Zr  Zr3  1  0.45  0.0  0.15  1.0
  Os  Os1  1  0.29  0.0  0.56  1.0
  Cl  Cl0  1  0.0  0.0  0.0  1.0

data_Zr2OsCl
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.28
_cell_length_b   4.17
_cell_length_c   7.33
_cell_angle_alpha   79.59
_cell_angle_beta   77.09
_cell_angle_gamma   66.84
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Zr2OsCl
_chemical_formula_sum   'Zr2 Os1 Cl1'
_cell_volume   89.25
_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  Zr0  1  0.0  0.17  0.96  1.0
  Zr  Zr1  1  0.0  0.29  0.15  1.0
  Os  Os2  1  0.0  0.73  0.56  1.0
  Cl  Cl3  1  0.0  0.0  0.0  1.0

Zr Zr Os Cl
Zr Zr Os Cl 0 3 o o + 0 1 o o + 0 2 o o o 0 2 - o o 0 2 o - o 1 3 o o o 1 2 o + o 1 2 + o o 1 2 o o o 2 2 o + o 2 2 + - o 2 2 + o o 2 3 o o o 2 3 o o + 2 3 + o + 2 3 o + + 
Zr2OsCl crystallizes in the triclinic P1 space group. There are two inequivalent Zr sites. In the first Zr site, Zr(1) is bonded in a single-bond geometry to one Zr(2), one Os(1), and one Cl(1) atom. The Zr(1)-Zr(2) bond length is 1.61 Å. The Zr(1)-Os(1) bond length is 3.42 Å. The Zr(1)-Cl(1) bond length is 0.71 Å. In the second Zr site, Zr(2) is bonded in a 6-coordinate geometry to one Zr(1), two equivalent Os(1), and three equivalent Cl(1) atoms. There is one shorter (3.42 Å) and one longer (3.74 Å) Zr(2)-Os(1) bond length. There are a spread of Zr(2)-Cl(1) bond distances ranging from 1.80-3.03 Å. Os(1) is bonded in a 2-coordinate geometry to one Zr(1) and two equivalent Zr(2) atoms. Cl(1) is bonded in a single-bond geometry to one Zr(1) and three equivalent Zr(2) atoms.