data_Zr3N2O3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.75
_cell_length_b   5.75
_cell_length_c   10.78
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   138.34
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Zr3N2O3
_chemical_formula_sum   'Zr6 N4 O6'
_cell_volume   236.66
_cell_formula_units_Z   2
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  0.04  0.69  0.09  1.0
  Zr  Zr1  1  0.04  0.17  0.78  1.0
  Zr  Zr2  1  0.04  0.17  0.61  1.0
  Zr  Zr3  1  0.04  0.31  0.7  1.0
  Zr  Zr4  1  0.04  0.83  0.0  1.0
  Zr  Zr5  1  0.04  0.83  0.17  1.0
  N  N6  1  0.04  0.84  0.93  1.0
  N  N7  1  0.04  0.84  0.24  1.0
  N  N8  1  0.04  0.16  0.85  1.0
  N  N9  1  0.04  0.16  0.54  1.0
  O  O10  1  0.04  0.27  0.7  1.0
  O  O11  1  0.04  0.1  0.64  1.0
  O  O12  1  0.04  0.1  0.53  1.0
  O  O13  1  0.04  0.73  0.09  1.0
  O  O14  1  0.04  0.9  0.14  1.0
  O  O15  1  0.04  0.9  0.25  1.0

data_Zr3N2O3
_symmetry_space_group_name_H-M   P-1
_cell_length_a   4.09
_cell_length_b   5.75
_cell_length_c   10.78
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   110.83
_symmetry_Int_Tables_number   2
_chemical_formula_structural   Zr3N2O3
_chemical_formula_sum   'Zr6 N4 O6'
_cell_volume   236.66
_cell_formula_units_Z   2
loop_
 _symmetry_equiv_pos_site_id
 _symmetry_equiv_pos_as_xyz
  1  'x, y, z'
  2  '-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  2  0.17  0.17  0.61  1.0
  Zr  Zr1  2  0.17  0.17  0.78  1.0
  Zr  Zr2  2  0.31  0.31  0.7  1.0
  N  N3  2  0.16  0.16  0.54  1.0
  N  N4  2  0.16  0.16  0.85  1.0
  O  O5  2  0.1  0.1  0.75  1.0
  O  O6  2  0.1  0.1  0.86  1.0
  O  O7  2  0.27  0.27  0.7  1.0

Zr Zr Zr Zr Zr Zr N N N N O O O O O O
Zr2NOZrNO2 crystallizes in the triclinic P-1 space group. The structure is zero-dimensional and consists of two Zr2NO clusters and two ZrNO2 clusters. In each Zr2NO cluster, there are two inequivalent Zr sites. In the first Zr site, Zr(1) is bonded in a single-bond geometry to one O(1) atom. The Zr(1)-O(1) bond length is 0.23 Å. In the second Zr site, Zr(2) is bonded in a bent 150 degrees geometry to one N(1) and one O(1) atom. The Zr(2)-N(1) bond length is 0.75 Å. The Zr(2)-O(1) bond length is 1.08 Å. N(1) is bonded in a single-bond geometry to one Zr(2) atom. O(1) is bonded in a distorted single-bond geometry to one Zr(1) and one Zr(2) atom. In each ZrNO2 cluster, Zr(3) is bonded in a distorted single-bond geometry to one N(2) and one O(2) atom. The Zr(3)-N(2) bond length is 0.75 Å. The Zr(3)-O(2) bond length is 0.52 Å. N(2) is bonded in a water-like geometry to one Zr(3) and one O(3) atom. The N(2)-O(3) bond length is 0.37 Å. There are two inequivalent O sites. In the first O site, O(2) is bonded in a single-bond geometry to one Zr(3) atom. In the second O site, O(3) is bonded in a single-bond geometry to one N(2) atom.