#------------------------------------------------------------------------------
#$Date: 2008-01-14 00:15:36 +0200 (Mon, 14 Jan 2008) $
#$Revision: 14 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/1000224.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_1000224
_chemical_name_systematic
;
Ammonium manganese ferrate hexafluoride * - deuterated
;
_chemical_formula_structural       '(N D4) Mn Fe F6'
_chemical_formula_sum              'D4 F6 Fe Mn N'
_publ_section_title
;
Nuclear and magnetic structures of N D~4~ Mn Fe F~6~ at 4.2 K.
;
loop_
_publ_author_name
  'Leblanc, M'
  'Ferey, G'
  'de=Pape, R'
  'Pannetier, J'
_journal_name_full                 'Solid State Communications'
_journal_coden_ASTM                SSCOA4
_journal_volume                    58
_journal_year                      1986
_journal_page_first                165
_journal_page_last                 169
_cell_length_a                     10.5276(4)
_cell_length_b                     7.7970(2)
_cell_length_c                     12.8156(4)
_cell_angle_alpha                  90
_cell_angle_beta                   90
_cell_angle_gamma                  90
_cell_volume                       1052.0
_cell_formula_units_Z              8
_symmetry_space_group_name_H-M     'P n c 2'
_symmetry_Int_Tables_number        30
_symmetry_cell_setting             orthorhombic
loop_
_symmetry_equiv_pos_as_xyz
  'x,y,z'
  '-x,-y,z'
  '-x,1/2+y,1/2+z'
  'x,1/2-y,1/2+z'
loop_
_atom_type_symbol
_atom_type_oxidation_number
  Fe3+   3.000
  Mn2+   2.000
  F1-   -1.000
  N3-   -3.000
  D1+    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 c 0.322(1) 0.247(2) 0.1 1.  0 d
  Fe2   Fe3+   4 c 0.828(1) 0.252(1) 0.379(1) 1.  0 d
  Mn1   Mn2+   4 c 0.312(2) 0.747(4) 0.109(2) 1.  0 d
  Mn2   Mn2+   4 c 0.824(2) 0.753(4) 0.388(1) 1.  0 d
  F1    F1-    4 c 0.497(1) 0.209(2) 0.168(1) 1.  0 d
  F2    F1-    4 c 0.361(2) 0.265(2) 0.449(1) 1.  0 d
  F3    F1-    4 c 0.863(1) 0.219(2) 0.522(1) 1.  0 d
  F4    F1-    4 c 0.771(2) 0.306(2) 0.248(2) 1.  0 d
  F5    F1-    4 c 0.285(2) 0.014(2) 0.123(2) 1.  0 d
  F6    F1-    4 c 0.779(2) 0.001(2) 0.368(2) 1.  0 d
  F7    F1-    4 c 0.992(1) 0.216(2) 0.338(2) 1.  0 d
  F8    F1-    4 c 0.358(1) 0.740(3) 0.443(2) 1.  0 d
  F9    F1-    4 c 0.842(1) 0.796(2) 0.555(2) 1.  0 d
  F10   F1-    4 c 0.736(2) 0.714(2) 0.242(1) 1.  0 d
  F11   F1-    4 c 0.354(2) 0.482(2) 0.091(2) 1.  0 d
  F12   F1-    4 c 0.862(2) 0.508(2) 0.397(2) 1.  0 d
  N1    N3-    2 b 0.5 0. 0.361(2) 1.  0 d
  N2    N3-    2 b 0.5 0. 0.814(2) 1.  0 d
  N3    N3-    2 a 0. 0. 0.135(2) 1.  0 d
  N4    N3-    2 a 0. 0. 0.667(2) 1.  0 d
  D1    D1+    4 c 0.536(2) 0.061(6) 0.397(2) 1.  0 d
  D2    D1+    4 c 0.517(3) 0.958(5) 0.277(2) 1.  0 d
  D3    D1+    4 c 0.550(2) 0.076(3) 0.859(2) 1.  0 d
  D4    D1+    4 c 0.407(2) 0.049(4) 0.807(3) 1.  0 d
  D5    D1+    4 c 0.074(2) 0.065(2) 0.108(2) 1.  0 d
  D6    D1+    4 c 0.940(3) 0.066(5) 0.151(3) 1.  0 d
  D7    D1+    4 c 0.047(2) 0.069(3) 0.615(2) 1.  0 d
  D8    D1+    4 c 0.943(2) 0.075(2) 0.723(2) 1.  0 d
_refine_ls_R_factor_all            0.072