#------------------------------------------------------------------------------
#$Date: 2009-11-18 16:56:34 +0200 (Wed, 18 Nov 2009) $
#$Revision: 858 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/1000174.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_1000174
_chemical_name_systematic          'Ammonium iron iron(III) fluoride'
_chemical_formula_structural       'N H4 Fe2 F6'
_chemical_formula_sum            'F6 Fe2 H4 N'
_[local]_cod_chemical_formula_sum_orig 'H4 F6 Fe2 N'
_publ_section_title
;
Crystal Structure of the Ordered Pyrochlore N H~4~ Fe(II) Fe(III) F~6~
Structural Correlations with Fe~2~ F~5~ (H~2~ O)~2~ and Its Dehydration
Product Fe~2~ F~5~ H~2~ O
;
loop_
_publ_author_name
  'Ferey, G'
  'le=Blanc, M'
  'de=Pape, R'
_journal_name_full                 'Journal of Solid State Chemistry'
_journal_coden_ASTM                JSSCBI
_journal_volume                    40
_journal_year                      1981
_journal_page_first                1
_journal_page_last                 7
_cell_length_a                     7.045(4)
_cell_length_b                     7.454(4)
_cell_length_c                     10.116(6)
_cell_angle_alpha                  90
_cell_angle_beta                   90
_cell_angle_gamma                  90
_cell_volume                       531.2
_cell_formula_units_Z              4
_exptl_crystal_density_meas        3.1
_symmetry_space_group_name_H-M     'P n m a'
_symmetry_Int_Tables_number        62
_symmetry_cell_setting             orthorhombic
loop_
_symmetry_equiv_pos_as_xyz
  'x,y,z'
  '1/2+x,1/2-y,1/2-z'
  '-x,1/2+y,-z'
  '1/2-x,-y,1/2+z'
  '-x,-y,-z'
  '1/2-x,1/2+y,1/2+z'
  'x,1/2-y,z'
  '1/2+x,y,1/2-z'
loop_
_atom_type_symbol
_atom_type_oxidation_number
  N3-   -3.000
  Fe3+   3.000
  Fe2+   2.000
  F1-   -1.000
  H1+    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
  N1    N3-    4 c 0.0028(6) 0.25 0.6208(5) 1.  4 d
  Fe1   Fe3+   4 a 0. 0. 0. 1.  0 d
  Fe2   Fe2+   4 c 0.2043(1) 0.25 0.2681(1) 1.  0 d
  F1    F1-    4 c -0.0627(2) 0.25 0.3398(1) 1.  0 d
  F2    F1-    4 c 0.0633(2) 0.25 0.9671(2) 1.  0 d
  F3    F1-    8 d 0.1267(2) 0.4901(1) 0.1668(1) 1.  0 d
  F4    F1-    8 d 0.7655(1) 0.4368(2) 0.0825(1) 1.  0 d
  H1    H1+    8 d -1. -1. -1. 2.  0 dum
_refine_ls_R_factor_all            0.024