#------------------------------------------------------------------------------
#$Date: 2008-01-26 15:05:32 +0200 (Sat, 26 Jan 2008) $
#$Revision: 19 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/1000225.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_1000225
_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                    165
_journal_year                      1986
_journal_page_first                169
_journal_page_last                 369
_cell_length_a                     7.7947(3)
_cell_length_b                     12.8133(5)
_cell_length_c                     10.5244(4)
_cell_angle_alpha                  90
_cell_angle_beta                   90
_cell_angle_gamma                  90
_cell_volume                       1051.1
_cell_formula_units_Z              8
_symmetry_space_group_name_H-M     'P b c n'
_symmetry_Int_Tables_number        60
_symmetry_cell_setting             orthorhombic
loop_
_symmetry_equiv_pos_as_xyz
  'x,y,z'
  '1/2-x,1/2-y,1/2+z'
  '1/2+x,1/2-y,-z'
  '-x,y,1/2-z'
  '-x,-y,-z'
  '1/2+x,1/2+y,1/2-z'
  '1/2-x,1/2+y,z'
  'x,-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+   8 d 0.2501(8) -0.1403(2) 0.0735(3) 1.  0 d
  Mn1   Mn2+   8 d 0.7468(17) -0.1415(5) 0.0703(6) 1.  0 d
  F1    F1-    8 d 0.2111(8) -0.0881(5) 0.2467(5) 1.  0 d
  F2    F1-    8 d 0.2817(10) 0.2152(5) 0.1142(6) 1.  0 d
  F3    F1-    8 d 0.2986(8) 0.0022(5) 0.5148(6) 1.  0 d
  F4    F1-    8 d 0.0090(8) -0.1214(5) 0.0327(6) 1.  0 d
  F5    F1-    8 d 0.7152(9) 0.1925(4) 0.0989(6) 1.  0 d
  F6    F1-    8 d 0.4948(9) -0.1544(5) 0.1101(6) 1.  0 d
  N1    N3-    4 c 0.5 0.3830(6) 0.75 1.  0 d
  N2    N3-    4 c 0.5 0.9212(6) 0.75 1.  0 d
  D1    D1+    4 c 0. 0.0431(11) 0.25 1.  0 d
  D2    D1+    8 d 0.1152(24) 0.1427(6) 0.2416(8) 0.5  0 d
  D3    D1+    8 d -0.0667(12) 0.1427(6) 0.1705(10) 0.5  0 d
  D4    D1+    8 d 0.0667(12) 0.1427(6) 0.1705(10) 0.5  0 d
  D5    D1+    8 d 0.5802(11) 0.8790(6) 0.6960(8) 1.  0 d
  D6    D1+    8 d 0.5650(11) 0.9644(6) 0.8138(10) 1.  0 d
_refine_ls_R_factor_all            0.083