data_image0
_chemical_formula_structural       Nb3Cl3OCl4
_chemical_formula_sum              "Nb3 Cl7 O1"
_cell_length_a       6.742627231506662
_cell_length_b       6.741768642704865
_cell_length_c       33.419920000000005
_cell_angle_alpha    90.0
_cell_angle_beta     90.0
_cell_angle_gamma    120.00970328386136

_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  0.8987572531054172  0.6962305469334015  0.5000097529816913  1.0000
  Nb  Nb2       1.0  0.30375867242080457  0.10123066070071307  0.5000098303403302  1.0000
  Nb  Nb3       1.0  0.3037617436449695  0.6962287861542601  0.5000092013377634  1.0000
  Cl  Cl1       1.0  0.5020930054949495  0.49789589748879853  0.4609481464227289  1.0000
  Cl  Cl2       1.0  0.16456780871136434  0.329133961896952  0.5410312158300704  1.0000
  Cl  Cl3       1.0  0.6708569219656013  0.8354231302552303  0.5410312928707726  1.0000
  O   O1        1.0  0.16875876615133714  0.8312311063815537  0.5397663710197461  1.0000
  Cl  Cl4       1.0  0.6708568839931116  0.3291339479162069  0.5410311151721925  1.0000
  Cl  Cl5       1.0  0.5055545742845682  0.9996266883109611  0.45191832396830545  1.0000
  Cl  Cl6       1.0  0.00036700178817840676  0.4944394535272425  0.45191794938730767  1.0000
  Cl  Cl7       1.0  0.00036564889695398964  0.9996276982939416  0.45191791169550405  1.0000