data_image0
_chemical_formula_structural       Nb3I3OI4
_chemical_formula_sum              "Nb3 I7 O1"
_cell_length_a       7.562533276256779
_cell_length_b       7.562020680665346
_cell_length_c       33.419920000000005
_cell_angle_alpha    90.0
_cell_angle_beta     90.0
_cell_angle_gamma    119.9914270245795

_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  0.920015547092243  0.7068565440511266  0.5009790439354731  1.0000
  Nb  Nb2       1.0  0.293132087595609  0.07997410663151877  0.5009794290351383  1.0000
  Nb  Nb3       1.0  0.29313094891030106  0.7068566622820103  0.500979423649129  1.0000
  I   I1        1.0  0.5020934732777204  0.4978967176149033  0.4590230512221453  1.0000
  I   I2        1.0  0.16228315184485465  0.3279909327573516  0.5489599224055592  1.0000
  I   I3        1.0  0.6720002790495448  0.8377078913068781  0.5489598781205939  1.0000
  O   O1        1.0  0.1687619125627269  0.8312295118845203  0.5391765779211918  1.0000
  I   I4        1.0  0.6719998703024376  0.32799151933206994  0.5489601510117318  1.0000
  I   I5        1.0  0.5067547565013935  0.00022816770035542615  0.44386501942554013  1.0000
  I   I6        1.0  0.9997647377215657  0.493239611483943  0.44386502301621306  1.0000
  I   I7        1.0  0.9997660794549423  0.00022536295032386545  0.44386514599675875  1.0000