data_image0
_chemical_formula_structural       Nb2O2I2
_chemical_formula_sum              "Nb2 O2 I2"
_cell_length_a       4.122505496270283
_cell_length_b       3.493240599570225
_cell_length_c       21.341805962036666
_cell_angle_alpha    90.0
_cell_angle_beta     90.0
_cell_angle_gamma    90.0

_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  0.5000000004523605  2.6424733778195126e-19  0.4692720441660434  1.0000
  Nb  Nb2       1.0  4.958856086977773e-18  0.5000000000615152  0.5307228910312468  1.0000
  O   O1        1.0  0.5000000004523605  0.5000000000615152  0.5362820794247242  1.0000
  O   O2        1.0  4.552730568968676e-18  2.406093862800118e-36  0.463712825784476  1.0000
  I   I1        1.0  0.5000000004523605  0.5000000000615152  0.3641935862328616  1.0000
  I   I2        1.0  6.2422958382519114e-18  3.299020110826151e-36  0.6358014379915712  1.0000