#------------------------------------------------------------------------------
#$Date: 2009-11-18 16:56:34 +0200 (Wed, 18 Nov 2009) $
#$Revision: 858 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/1000359.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_1000359
_chemical_name_systematic          'Ammonium iron(III) phosphate fluoride'
_chemical_formula_structural       '(N H4) Fe (P O4) F'
_chemical_formula_sum            'F Fe H4 N O4 P'
_[local]_cod_chemical_formula_sum_orig 'H4 F Fe N O4 P'
_publ_section_title
;
NH~4~FePO~4~F: structural study and magnetic properties
;
loop_
_publ_author_name
  'Loiseau, Th'
  'Calage, Y'
  'Lacorre, P'
  'Ferey, G'
_journal_name_full                 'Journal of Solid State Chemistry'
_journal_coden_ASTM                JSSCBI
_journal_volume                    111
_journal_year                      1994
_journal_page_first                390
_journal_page_last                 396
_cell_length_a                     12.993(3)
_cell_length_b                     6.468(1)
_cell_length_c                     10.640(3)
_cell_angle_alpha                  90
_cell_angle_beta                   90
_cell_angle_gamma                  90
_cell_volume                       894.2
_cell_formula_units_Z              8
_symmetry_space_group_name_H-M     'P n a 21'
_symmetry_Int_Tables_number        33
_symmetry_cell_setting             orthorhombic
loop_
_symmetry_equiv_pos_as_xyz
  'x,y,z'
  '-x,-y,1/2+z'
  '1/2-x,1/2+y,1/2+z'
  '1/2+x,1/2-y,z'
loop_
_atom_type_symbol
_atom_type_oxidation_number
  Fe3+   3.000
  P5+    5.000
  F1-   -1.000
  O2-   -2.000
  N3-   -3.000
  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
  Fe1   Fe3+   4 a 0.3868(1) 0.4911(2) 0.0007(3) 1.  0 d
  Fe2   Fe3+   4 a 0.2471(1) 0.253 0.2508 1.  0 d
  P1    P5+    4 a 0.5015(2) 0.3289(1) 0.2498(3) 1.  0 d
  P2    P5+    4 a 0.1841(1) 0.4994(3) 0.5035(4) 1.  0 d
  F1    F1-    4 a 0.2748(4) 0.4717(8) 0.1298(5) 1.  0 d
  F2    F1-    4 a 0.2279(4) 0.0327(9) 0.3801(5) 1.  0 d
  O1    O2-    4 a 0.4867(5) 0.4729(11) 0.1355(5) 1.  0 d
  O2    O2-    4 a 0.5168(5) 0.4686(11) 0.3659(5) 1.  0 d
  O3    O2-    4 a 0.4037(3) 0.2024(7) 0.2694(6) 1.  0 d
  O4    O2-    4 a 0.5964(3) 0.1893(7) 0.2304(6) 1.  0 d
  O5    O2-    4 a 0.1164(4) 0.3098(6) 0.5320(5) 1.  0 d
  O6    O2-    4 a 0.1166(5) 0.6904(7) 0.4756(6) 1.  0 d
  O7    O2-    4 a 0.2538(4) 0.5487(11) 0.6163(6) 1.  0 d
  O8    O2-    4 a 0.2552(4) 0.4570(11) 0.3889(5) 1.  0 d
  N1    N3-    4 a 0.3897(4) 0.7825(6) 0.3131(5) 1.  4 d
  N2    N3-    4 a 0.0996(3) 0.6780(7) 0.0646(5) 1.  4 d
  H1    H1+    4 a 0.393(5) 0.910(3) 0.327(7) 1.  0 d
  H2    H1+    4 a 0.390(5) 0.761(11) 0.235(2) 1.  0 d
  H3    H1+    4 a 0.335(3) 0.733(10) 0.344(6) 1.  0 d
  H4    H1+    4 a 0.441(3) 0.724(10) 0.346(6) 1.  0 d
  H5    H1+    4 a 0.132(5) 0.672(11) .000(3) 1.  0 d
  H6    H1+    4 a 0.117(5) 0.584(8) 0.110(6) 1.  0 d
  H7    H1+    4 a 0.039(1) 0.666(11) 0.050(7) 1.  0 d
  H8    H1+    4 a 0.110(5) 0.785(6) 0.099(6) 1.  0 d
_refine_ls_R_factor_all            0.024