data_BaZr2Os
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.39
_cell_length_b   4.22
_cell_length_c   7.7
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   BaZr2Os
_chemical_formula_sum   'Ba1 Zr2 Os1'
_cell_volume   110.3
_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
  Ba  Ba0  1  0.0  0.0  0.99  1.0
  Zr  Zr2  1  0.0  0.0  0.36  1.0
  Zr  Zr3  1  0.7  0.11  0.34  1.0
  Os  Os1  1  0.7  0.11  0.58  1.0

data_BaZr2Os
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.39
_cell_length_b   4.22
_cell_length_c   7.7
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   BaZr2Os
_chemical_formula_sum   'Ba1 Zr2 Os1'
_cell_volume   110.3
_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
  Ba  Ba0  1  0.0  0.0  0.99  1.0
  Zr  Zr1  1  0.0  0.0  0.36  1.0
  Zr  Zr2  1  0.7  0.11  0.34  1.0
  Os  Os3  1  0.7  0.11  0.58  1.0

Ba Zr Zr Os
BaZr2Os crystallizes in the triclinic P1 space group. Ba(1) is bonded in a 9-coordinate geometry to four equivalent Ba(1), one Zr(1), two equivalent Zr(2), and two equivalent Os(1) atoms. There are two shorter (3.39 Å) and two longer (4.22 Å) Ba(1)-Ba(1) bond lengths. The Ba(1)-Zr(1) bond length is 2.83 Å. There is one shorter (2.93 Å) and one longer (3.62 Å) Ba(1)-Zr(2) bond length. There is one shorter (3.36 Å) and one longer (3.98 Å) Ba(1)-Os(1) bond length. There are two inequivalent Zr sites. In the first Zr site, Zr(1) is bonded in a 2-coordinate geometry to one Ba(1), one Zr(2), and one Os(1) atom. The Zr(1)-Zr(2) bond length is 1.14 Å. The Zr(1)-Os(1) bond length is 2.05 Å. In the second Zr site, Zr(2) is bonded in a distorted L-shaped geometry to two equivalent Ba(1), one Zr(1), and one Os(1) atom. The Zr(2)-Os(1) bond length is 1.84 Å. Os(1) is bonded in a 1-coordinate geometry to two equivalent Ba(1), one Zr(1), and one Zr(2) atom.