#------------------------------------------------------------------------------
#$Date: 2010-01-30 15:59:17 +0200 (Sat, 30 Jan 2010) $
#$Revision: 966 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/1000230.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_1000230
_chemical_name_systematic          'Manganese iron(III) fluoride dihydrate'
_chemical_formula_structural       'Mn Fe F5 (H2 O)2'
_chemical_formula_sum            'F5 Fe H4 Mn O2'
_[local]_cod_chemical_formula_sum_orig 'H4 F5 Fe Mn O2'
_publ_section_title
;
Ordered magnetic frustration. VI. Crystal and magnetic structures of
the inverse Weberites Zn Fe F~5~ (H~2~ O)~2~ and Mn Fe F~5~ (H~2~ O)~2~
at 1.5K from powder neutron diffraction
;
loop_
_publ_author_name
  'Laligant, Y'
  'Pannetier, J'
  'Ferey, G'
_journal_name_full                 'Journal of Solid State Chemistry'
_journal_coden_ASTM                JSSCBI
_journal_volume                    66
_journal_year                      1987
_journal_page_first                242
_journal_page_last                 250
_cell_length_a                     7.475(1)
_cell_length_b                     10.766(1)
_cell_length_c                     6.594(1)
_cell_angle_alpha                  90
_cell_angle_beta                   90
_cell_angle_gamma                  90
_cell_volume                       530.7
_cell_formula_units_Z              4
_symmetry_space_group_name_H-M     'I m m 2'
_symmetry_Int_Tables_number        44
_symmetry_cell_setting             orthorhombic
loop_
_symmetry_equiv_pos_as_xyz
  'x,y,z'
  '-x,-y,z'
  '-x,y,z'
  'x,-y,z'
  '1/2+x,1/2+y,1/2+z'
  '1/2-x,1/2-y,1/2+z'
  '1/2-x,1/2+y,1/2+z'
  '1/2+x,1/2-y,1/2+z'
loop_
_atom_type_symbol
_atom_type_oxidation_number
  Mn2+   2.000
  Fe3+   3.000
  F1-   -1.000
  O2-   -2.000
  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
  Mn1   Mn2+   4 d 0. 0.75 0.75 1.  0 d
  Fe1   Fe3+   4 c 0.25 0. 0. 1.  0 d
  F1    F1-    8 e 0.291(1) 0.873(1) 0.198(1) 1.  0 d
  F2    F1-    8 e 0.709(1) 0.626(1) 0.302(1) 1.  0 d
  F3    F1-    2 a 0. 0. 0.073(1) 1.  0 d
  F4    F1-    2 b 0. 0.5 0.427(4) 1.  0 d
  O1    O2-    4 d 0.5 0.321(2) 0.945(3) 1.  0 d
  O2    O2-    4 d 0.5 0.179(2) 0.554(4) 1.  0 d
  H1    H1+    8 e 0.101(2) 0.840(4) 0.363(3) 1.  0 d
  H2    H1+    8 e 0.897(2) 0.660(2) 0.138(3) 1.  0 d
_refine_ls_R_factor_all            0.0374
_cod_database_code 1000230