#------------------------------------------------------------------------------
#$Date: 2009-11-16 03:43:51 +0200 (Mon, 16 Nov 2009) $
#$Revision: 853 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/1000244.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_1000244
_chemical_name_systematic          'Iron hexafluoroniobate(IV)'
_chemical_formula_structural       'Fe (Nb F6)'
_chemical_formula_sum              'F6 Fe Nb'
_publ_section_title
;
Fluorocomplexes of Niobium IV; VI: Moessbauer study and magnetic
structure of Fe Nb F~6~
;
_space_group_IT_number           148
_symmetry_space_group_name_Hall  '-R 3'
_symmetry_space_group_name_H-M   'R -3 :H'
_[local]_cod_cif_authors_sg_H-M  'R -3 H'
loop_
_publ_author_name
  'Delobbe, V'
  'Chassaing, J'
  'Bizot, D'
  'Quarton, M'
  'Lacorre, P'
  'Calage, Y'
  'Leblanc, M'
  'Ferey, G'
_journal_name_full                 'Journal of Magnetism and Magnetic Materials'
_journal_coden_ASTM                JMMMDC
_journal_volume                    74
_journal_year                      1988
_journal_page_first                165
_journal_page_last                 176
_cell_length_a                     5.3942(7)
_cell_length_b                     5.3942(7)
_cell_length_c                     14.1457(23)
_cell_angle_alpha                  90
_cell_angle_beta                   90
_cell_angle_gamma                  120
_cell_volume                       356.5
_cell_formula_units_Z              3
_symmetry_cell_setting             trigonal
loop_
_symmetry_equiv_pos_as_xyz
  'x,y,z'
  '-y,x-y,z'
  'y-x,-x,z'
  '-x,-y,-z'
  'y,y-x,-z'
  'x-y,x,-z'
  '1/3+x,2/3+y,2/3+z'
  '2/3+x,1/3+y,1/3+z'
  '1/3-y,2/3+x-y,2/3+z'
  '2/3-y,1/3+x-y,1/3+z'
  '1/3-x+y,2/3-x,2/3+z'
  '2/3-x+y,1/3-x,1/3+z'
  '1/3-x,2/3-y,2/3-z'
  '2/3-x,1/3-y,1/3-z'
  '1/3+y,2/3-x+y,2/3-z'
  '2/3+y,1/3-x+y,1/3-z'
  '1/3+x-y,2/3+x,2/3-z'
  '2/3+x-y,1/3+x,1/3-z'
loop_
_atom_type_symbol
_atom_type_oxidation_number
  F1-   -1.000
  Fe2+   2.000
  Nb4+   4.000
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_occupancy
_atom_site_attached_hydrogens
_atom_site_calc_flag
  F1    F1-   18 f 0.2674(14) 0.3504(19) 0.0883(13) 1.  0 d
  Fe1   Fe2+   3 a 0. 0. 0. 1.  0 d
  Nb1   Nb4+   3 b 0. 0. 0.5 1.  0 d
_refine_ls_R_factor_all            0.0373