data_Zr4N2O5
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   8.91
_cell_length_b   8.91
_cell_length_c   8.91
_cell_angle_alpha   109.15
_cell_angle_beta   109.15
_cell_angle_gamma   110.11
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Zr4N2O5
_chemical_formula_sum   'Zr16 N8 O20'
_cell_volume   544.06
_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  Zr0  1  0.52  0.31  0.68  1.0
  Zr  Zr1  1  0.0  0.0  0.01  1.0
  Zr  Zr2  1  0.0  0.16  0.37  1.0
  Zr  Zr3  1  0.0  0.0  0.12  1.0
  Zr  Zr4  1  0.52  0.69  0.58  1.0
  Zr  Zr5  1  0.36  0.8  0.36  1.0
  Zr  Zr6  1  0.8  0.64  0.36  1.0
  Zr  Zr7  1  0.48  0.64  0.58  1.0
  Zr  Zr8  1  0.85  0.64  0.48  1.0
  Zr  Zr9  1  0.69  0.52  0.68  1.0
  Zr  Zr10  1  0.31  0.52  0.58  1.0
  Zr  Zr11  1  0.8  0.36  0.26  1.0
  Zr  Zr12  1  0.36  0.52  0.26  1.0
  Zr  Zr13  1  0.64  0.48  0.48  1.0
  Zr  Zr14  1  0.16  0.0  0.37  1.0
  Zr  Zr15  1  0.64  0.85  0.58  1.0
  N  N16  1  0.75  0.41  0.27  1.0
  N  N17  1  0.14  0.03  0.01  1.0
  N  N18  1  0.03  0.86  0.01  1.0
  N  N19  1  0.59  0.75  0.27  1.0
  N  N20  1  0.57  0.41  0.17  1.0
  N  N21  1  0.03  0.14  0.9  1.0
  N  N22  1  0.14  0.3  0.9  1.0
  N  N23  1  0.41  0.75  0.17  1.0
  O  O24  1  0.07  0.92  0.32  1.0
  O  O25  1  0.96  0.62  0.91  1.0
  O  O26  1  0.54  0.21  0.91  1.0
  O  O27  1  0.26  0.43  0.85  1.0
  O  O28  1  0.41  0.93  0.42  1.0
  O  O29  1  0.74  0.9  0.85  1.0
  O  O30  1  0.38  0.96  0.91  1.0
  O  O31  1  0.09  0.75  0.32  1.0
  O  O32  1  0.37  0.62  0.81  1.0
  O  O33  1  0.79  0.54  0.91  1.0
  O  O34  1  0.07  0.41  0.42  1.0
  O  O35  1  0.93  0.41  0.32  1.0
  O  O36  1  0.78  0.21  0.81  1.0
  O  O37  1  0.9  0.26  0.85  1.0
  O  O38  1  0.75  0.24  0.32  1.0
  O  O39  1  0.41  0.07  0.32  1.0
  O  O40  1  0.92  0.93  0.32  1.0
  O  O41  1  0.43  0.74  0.85  1.0
  O  O42  1  0.62  0.96  0.81  1.0
  O  O43  1  0.21  0.54  0.81  1.0

data_Zr4N2O5
_symmetry_space_group_name_H-M   P1
_cell_length_a   8.91
_cell_length_b   8.91
_cell_length_c   8.91
_cell_angle_alpha   109.15
_cell_angle_beta   109.15
_cell_angle_gamma   110.11
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Zr4N2O5
_chemical_formula_sum   'Zr16 N8 O20'
_cell_volume   544.06
_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  Zr0  1  0.0  0.56  0.36  1.0
  Zr  Zr1  1  0.01  0.01  0.01  1.0
  Zr  Zr2  1  0.06  0.89  0.58  1.0
  Zr  Zr3  1  0.1  0.94  0.58  1.0
  Zr  Zr4  1  0.12  0.12  0.12  1.0
  Zr  Zr5  1  0.16  0.37  0.68  1.0
  Zr  Zr6  1  0.21  0.37  0.37  1.0
  Zr  Zr7  1  0.27  0.06  0.58  1.0
  Zr  Zr8  1  0.37  0.21  0.37  1.0
  Zr  Zr9  1  0.45  0.9  0.26  1.0
  Zr  Zr10  1  0.56  0.72  0.36  1.0
  Zr  Zr11  1  0.63  0.84  0.48  1.0
  Zr  Zr12  1  0.84  0.0  0.48  1.0
  Zr  Zr13  1  0.9  0.74  0.26  1.0
  Zr  Zr14  1  0.94  0.73  0.58  1.0
  Zr  Zr15  1  1.0  0.16  0.68  1.0
  N  N16  1  0.52  0.86  0.27  1.0
  N  N17  1  0.59  0.76  0.17  1.0
  N  N18  1  0.68  0.52  0.27  1.0
  N  N19  1  0.76  0.41  0.17  1.0
  N  N20  1  0.77  0.6  0.9  1.0
  N  N21  1  0.87  0.98  0.01  1.0
  N  N22  1  0.88  0.77  0.9  1.0
  N  N23  1  0.98  0.15  0.01  1.0
  O  O24  1  0.01  0.49  0.42  1.0
  O  O25  1  0.03  0.6  0.81  1.0
  O  O26  1  0.11  0.95  0.85  1.0
  O  O27  1  0.12  0.37  0.91  1.0
  O  O28  1  0.19  0.86  0.81  1.0
  O  O29  1  0.23  0.56  0.32  1.0
  O  O30  1  0.24  0.4  0.32  1.0
  O  O31  1  0.34  0.01  0.42  1.0
  O  O32  1  0.37  0.71  0.91  1.0
  O  O33  1  0.39  0.91  0.32  1.0
  O  O34  1  0.4  0.39  0.32  1.0
  O  O35  1  0.42  0.11  0.85  1.0
  O  O36  1  0.44  0.19  0.81  1.0
  O  O37  1  0.54  0.96  0.91  1.0
  O  O38  1  0.56  0.08  0.32  1.0
  O  O39  1  0.59  0.42  0.85  1.0
  O  O40  1  0.6  0.27  0.81  1.0
  O  O41  1  0.91  0.24  0.32  1.0
  O  O42  1  0.95  0.59  0.85  1.0
  O  O43  1  0.96  0.29  0.91  1.0

Zr Zr Zr Zr Zr Zr Zr Zr Zr Zr Zr Zr Zr Zr Zr Zr N N N N N N N N O O O O O O O O O O O O O O O O O O O O
Zr Zr Zr Zr Zr Zr Zr Zr Zr Zr Zr Zr Zr Zr Zr Zr N N N N N N N N O O O O O O O O O O O O O O O O O O O O 0 9 o o o 0 33 o o o 0 26 o o o 1 3 o o o 1 17 o o o 1 18 o - o 1 21 o o - 2 34 o o o 2 40 - - o 3 18 o - o 4 7 o o o 4 12 o o o 4 15 o o o 5 28 o o o 5 12 o o o 5 23 o o o 6 8 o o o 7 10 o o o 7 12 o o o 8 13 o o o 9 13 o o o 9 33 o o o 10 34 o o o 10 32 o o o 11 16 o o o 11 35 o o o 11 26 o o - 11 38 o o o 12 22 o o - 12 23 o o o 12 20 o o o 12 19 o o o 12 15 o o o 14 24 o - o 16 20 o o o 16 26 o o - 17 18 o - o 19 23 o o o 20 26 o o - 21 22 o o o 22 27 o o o 24 31 o o o 24 40 - o o 25 33 o o o 26 30 o - o 26 42 o - o 26 36 o o o 27 43 o o o 28 39 o + o 29 42 o o o 30 41 o o o 32 41 o o o 32 43 o o o 34 35 - o o 36 37 o o o 