#------------------------------------------------------------------------------
#$Date: 2010-01-30 15:59:17 +0200 (Sat, 30 Jan 2010) $
#$Revision: 966 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/1006040.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_1006040
_chemical_name_systematic          'Potassium tetrafluoromanganate(III) hydrate'
_chemical_formula_structural       'K (Mn F4) (H2 O)'
_chemical_formula_sum            'F4 H2 K Mn O'
_[local]_cod_chemical_formula_sum_orig 'H2 F4 K Mn O'
_publ_section_title
;
Magnetic structures of the MnIII weak ferromagnets AMnF~4~.H~2~O (A=Rb
and K)
;
loop_
_publ_author_name
  'Palacio, F'
  'Andres, M'
  'Rodriguez-Carvajal, J'
  'Pannetier, J'
_journal_name_full                 'Journal of Physics: Condensed Matter'
_journal_coden_ASTM                JCOMEL
_journal_volume                    3
_journal_year                      1991
_journal_page_first                2379
_journal_page_last                 2390
_cell_length_a                     13.7546(14)
_cell_length_b                     6.1406(5)
_cell_length_c                     10.3343(12)
_cell_angle_alpha                  90
_cell_angle_beta                   104.230(5)
_cell_angle_gamma                  90
_cell_volume                       846.1
_cell_formula_units_Z              8
_symmetry_space_group_name_H-M     'C 1 2/c 1'
_symmetry_Int_Tables_number        15
_symmetry_cell_setting             monoclinic
loop_
_symmetry_equiv_pos_as_xyz
  'x,y,z'
  '-x,y,1/2-z'
  '-x,-y,-z'
  'x,-y,1/2+z'
  '1/2+x,1/2+y,z'
  '1/2-x,1/2+y,1/2-z'
  '1/2-x,1/2-y,-z'
  '1/2+x,1/2-y,1/2+z'
loop_
_atom_type_symbol
_atom_type_oxidation_number
  K1+    1.000
  Mn3+   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
  K1    K1+    8 f 0.0797(14) 0.7218(50) 0.4396(22) 1.  0 d
  Mn1   Mn3+   4 c 0.25 0.25 0.5 1.  0 d
  Mn2   Mn3+   4 e 0. 0.2456(73) 0.25 1.  0 d
  F1    F1-    8 f 0.1023(10) 0.2451(35) 0.4370(14) 1.  0 d
  F2    F1-    8 f 0.2484(12) -0.0466(27) 0.4608(14) 1.  0 d
  F3    F1-    8 f 0.0665(12) 0.0425(25) 0.1821(14) 1.  0 d
  F4    F1-    8 f 0.0734(16) 0.4630(26) 0.1871(15) 1.  0 d
  O1    O2-    8 f 0.2615(16) 0.3331(38) 0.3016(21) 1.  0 d
  H1    H1+    8 f 0.1959(24) 0.4045(48) 0.2505(25) 1.  0 d
  H2    H1+    8 f 0.3095(27) 0.4029(51) 0.292(3) 1.  0 d
_cod_database_code 1006040