data_image0
_chemical_formula_structural       NbOI2NbOI2
_chemical_formula_sum              "Nb2 O2 I4"
_cell_length_a       3.9687059975356602
_cell_length_b       7.580737539878165
_cell_length_c       34.532920735510814
_cell_angle_alpha    90.0
_cell_angle_beta     90.0
_cell_angle_gamma    89.99997871902787

_space_group_name_H-M_alt    "P 1"
_space_group_IT_number       1

loop_
  _space_group_symop_operation_xyz
  '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
  Nb  Nb1       1.0  0.987059545419735  0.5812914609351845  0.49998493183477316  1.0000
  O   O1        1.0  0.5363901324352076  0.5775201716562315  0.49994496243830744  1.0000
  I   I1        1.0  0.04325811526831927  0.2896818332804286  0.4455691621872423  1.0000
  I   I2        1.0  0.037933801679618705  0.7898245204494609  0.43345597421788956  1.0000
  Nb  Nb2       1.0  0.9870594855223209  0.9981695184136027  0.5000150648202791  1.0000
  O   O2        1.0  0.5363900496639167  0.001941893563230268  0.5000550298730637  1.0000
  I   I3        1.0  0.043258107674599984  0.28977915626465334  0.5544308353365462  1.0000
  I   I4        1.0  0.03793379670704224  0.7896363791251512  0.5665440227267414  1.0000