[Wien] CIF file gives wrong nearest neighbor distances

[Matthew Xia]

Hello,
  I am a new user of Wien2K. I am trying to calculate the bandstructure for
Bismuth, and I have generated the struct file using the CIF from the ICSD.
However, after running nn it gives me a nearest neighbor distance of
2.005bohr instead of the correct value of
5.79 bohr. Could someone please tell me what might be the cause of the
problem?

Thank you.
Sincerely yours,
Matthew

The CIF file I used was:
data_64704-ICSD
_database_code_ICSD                64704
_audit_creation_date               1997-11-10
_chemical_name_systematic
'Bismuth'
_chemical_formula_structural
'Bi'
_chemical_formula_sum
'Bi1'
_publ_section_title
'Bi1'
loop_
_citation_id
_citation_journal_abbrev
_citation_year
_citation_journal_volume
_citation_page_first
_citation_page_last
_citation_journal_id_ASTM
primary 'Acta Crystallographica (1,1948-23,1967)' 1962 15 865 872 ACCRA9
loop_
_publ_author_name
Cucka, P.;Barrett, C.S.
_cell_length_a                     4.535(2)
_cell_length_b                     4.535(2)
_cell_length_c                     11.814(6)
_cell_angle_alpha                  90.
_cell_angle_beta                   90.
_cell_angle_gamma                  120.
_cell_volume                       210.4201
_cell_formula_units_Z              6
_symmetry_space_group_name_H-M     'R -3 m'
_symmetry_Int_Tables_number        166
_refine_ls_R_factor_all            0.029
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
   1   'x-y, -y, -z'
   2   '-x, -x+y, -z'
   3   'y, x, -z'
   4   'x-y, x, -z'
   5   'y, -x+y, -z'
   6   '-x, -y, -z'
   7   '-x+y, y, z'
   8   'x, x-y, z'
   9   '-y, -x, z'
  10   '-x+y, -x, z'
  11   '-y, x-y, z'
  12   'x, y, z'
  13   'x-y+2/3, -y+1/3, -z+1/3'
  14   '-x+2/3, -x+y+1/3, -z+1/3'
  15   'y+2/3, x+1/3, -z+1/3'
  16   'x-y+2/3, x+1/3, -z+1/3'
  17   'y+2/3, -x+y+1/3, -z+1/3'
  18   '-x+2/3, -y+1/3, -z+1/3'
  19   '-x+y+2/3, y+1/3, z+1/3'
  20   'x+2/3, x-y+1/3, z+1/3'
  21   '-y+2/3, -x+1/3, z+1/3'
  22   '-x+y+2/3, -x+1/3, z+1/3'
  23   '-y+2/3, x-y+1/3, z+1/3'
  24   'x+2/3, y+1/3, z+1/3'
  25   'x-y+1/3, -y+2/3, -z+2/3'
  26   '-x+1/3, -x+y+2/3, -z+2/3'
  27   'y+1/3, x+2/3, -z+2/3'
  28   'x-y+1/3, x+2/3, -z+2/3'
  29   'y+1/3, -x+y+2/3, -z+2/3'
  30   '-x+1/3, -y+2/3, -z+2/3'
  31   '-x+y+1/3, y+2/3, z+2/3'
  32   'x+1/3, x-y+2/3, z+2/3'
  33   '-y+1/3, -x+2/3, z+2/3'
  34   '-x+y+1/3, -x+2/3, z+2/3'
  35   '-y+1/3, x-y+2/3, z+2/3'
  36   'x+1/3, y+2/3, z+2/3'
loop_
_atom_type_symbol
_atom_type_oxidation_number
Bi0+     0.
 loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_symmetry_multiplicity
_atom_site_Wyckoff_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_B_iso_or_equiv
_atom_site_occupancy
Bi1 Bi0+ 6 c 0 0 0.23400(2) 0.0 1.
loop_
_atom_site_aniso_label
_atom_site_aniso_type_symbol
_atom_site_aniso_U_11
_atom_site_aniso_U_22
_atom_site_aniso_U_33
_atom_site_aniso_U_12
_atom_site_aniso_U_13
_atom_site_aniso_U_23
Bi1 Bi0+ 0.321 0.321 0.321 0 0 0
#End of data_64704-ICSD
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