#------------------------------------------------------------------------------
#$Date: 2010-01-30 15:59:17 +0200 (Sat, 30 Jan 2010) $
#$Revision: 966 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/1000179.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_1000179
_chemical_name_systematic          'Sodium iron fluoride (.11/1/3)'
_chemical_formula_structural       'Na.11 Fe F3'
_chemical_formula_sum            'F3 Fe Na0.11'
_[local]_cod_chemical_formula_sum_orig 'F3 Fe Na.11'
_publ_section_title
;
Sur de nouvelles series de bronzes fluores de composition M~x~ Fe F~3~
(M = Na, Rb, Tl)
;
_space_group_IT_number           167
_symmetry_space_group_name_Hall  '-P 3* 2n'
_symmetry_space_group_name_H-M   'R -3 c :R'
_[local]_cod_cif_authors_sg_H-M  'R -3 c R'
loop_
_publ_author_name
  'de=Pape, R'
  'Tressaud, A'
  'Portier, J'
_journal_name_full                 'Materials Research Bulletin'
_journal_coden_ASTM                MRBUAC
_journal_volume                    3
_journal_year                      1968
_journal_page_first                753
_journal_page_last                 758
_cell_length_a                     5.372(2)
_cell_length_b                     5.372(2)
_cell_length_c                     5.372(2)
_cell_angle_alpha                  58.85(5)
_cell_angle_beta                   58.85(5)
_cell_angle_gamma                  58.85(5)
_cell_volume                       106.7
_cell_formula_units_Z              2
_exptl_crystal_density_meas        3.59(1)
_symmetry_cell_setting             trigonal
loop_
_symmetry_equiv_pos_as_xyz
  'x,y,z'
  'y,z,x'
  'z,x,y'
  '-x,-y,-z'
  '-y,-z,-x'
  '-z,-x,-y'
  '1/2+y,1/2+x,1/2+z'
  '1/2+z,1/2+y,1/2+x'
  '1/2+x,1/2+z,1/2+y'
  '1/2-y,1/2-x,1/2-z'
  '1/2-z,1/2-y,1/2-x'
  '1/2-x,1/2-z,1/2-y'
loop_
_atom_type_symbol
_atom_type_oxidation_number
  Na1+   1.000
  Fe3+   2.890
  F1-   -1.000
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
  Na1   Na1+   2 a 0.25 0.25 0.25 0.11  0 d
  Fe1   Fe3+   2 b 0. 0. 0. 1.  0 d
  F1    F1-    6 e -0.175(5) 0.675(5) 0.25 1.  0 d
_cod_database_code 1000179