data_ZrNO6
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.08
_cell_length_b   6.08
_cell_length_c   8.68
_cell_angle_alpha   102.47
_cell_angle_beta   102.47
_cell_angle_gamma   73.45
_symmetry_Int_Tables_number   1
_chemical_formula_structural   ZrNO6
_chemical_formula_sum   'Zr2 N2 O12'
_cell_volume   296.53
_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  0.35  0.0  0.15  1.0
  Zr  Zr1  1  0.07  0.0  0.21  1.0
  N  N2  1  0.94  0.0  0.68  1.0
  N  N3  1  0.48  0.0  0.68  1.0
  O  O4  1  0.48  0.0  0.88  1.0
  O  O5  1  0.94  0.0  0.47  1.0
  O  O6  1  0.69  0.39  0.78  1.0
  O  O7  1  0.69  0.61  0.78  1.0
  O  O8  1  0.72  0.61  0.58  1.0
  O  O9  1  0.72  0.39  0.58  1.0
  O  O10  1  0.73  0.0  0.35  1.0
  O  O11  1  0.69  0.0  0.0  1.0
  O  O12  1  0.09  0.0  0.53  1.0
  O  O13  1  0.33  0.0  0.82  1.0
  O  O14  1  0.98  0.0  0.05  1.0
  O  O15  1  0.44  0.0  0.31  1.0

data_ZrNO6
_symmetry_space_group_name_H-M   P-1
_cell_length_a   6.08
_cell_length_b   6.08
_cell_length_c   8.68
_cell_angle_alpha   77.53
_cell_angle_beta   77.53
_cell_angle_gamma   73.45
_symmetry_Int_Tables_number   2
_chemical_formula_structural   ZrNO6
_chemical_formula_sum   'Zr2 N2 O12'
_cell_volume   296.53
_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  0.36  0.0  0.97  1.0
  N  N1  2  0.23  0.0  0.5  1.0
  O  O2  2  0.01  0.39  0.6  1.0
  O  O3  2  0.01  0.61  0.6  1.0
  O  O4  2  0.02  0.0  0.83  1.0
  O  O5  2  0.23  0.0  0.7  1.0
  O  O6  2  0.27  0.0  0.13  1.0
  O  O7  2  0.38  0.0  0.64  1.0

Zr Zr N N O O O O O O O O O O O O
Zr Zr N N O O O O O O O O O O O O 0 15 o o o 1 14 - o o 2 12 + o o 2 5 o o o 3 13 o o o 3 4 o o o 4 13 o o o 4 11 o o + 5 12 + o o 5 10 o o o 6 7 o o o 8 9 o o o 10 15 o o o 11 14 o o o 