#------------------------------------------------------------------------------
#$Date: 2009-11-18 14:56:34 +0000 (Wed, 18 Nov 2009) $
#$Revision: 858 $
#$URL: svn://www.crystallography.net/cod/cif/1/1008576.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_1008576
_chemical_name_systematic          'Rubidium tetrafluoromanganate(III) hydrate'
_chemical_formula_structural       'Rb (Mn F4) (H2 O)'
_chemical_formula_sum            'F4 H2 Mn O Rb'
_[local]_cod_chemical_formula_sum_orig 'H2 F4 Mn O Rb'
_publ_section_title
;
A new 1D-antiferromagnet: crystal and magnetic structures of
TlMnF~4~.H~2~O
;
loop_
_publ_author_name
  'Nunez, P'
  'Tressaud, A'
  'Hahn, F'
  'Massa, W'
  'Babel, D'
  'Boireau, A'
  'Soubeyroux, J L'
_journal_name_full
;
Physica Status Solidi, Sectio A: Applied Research
;
_journal_coden_ASTM                PSSABA
_journal_volume                    127
_journal_year                      1991
_journal_page_first                505
_journal_page_last                 517
_cell_length_a                     13.838(7)
_cell_length_b                     6.429(5)
_cell_length_c                     10.486(1)
_cell_angle_alpha                  90
_cell_angle_beta                   103.97(1)
_cell_angle_gamma                  90
_cell_volume                       905.3
_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
  Rb1+   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
  Rb1   Rb1+   8 f 0.075(3) 0.753(3) 0.440(9) 1.  0 d
  Mn1   Mn3+   4 d 0.25 0.25 0.5 1.  0 d
  Mn2   Mn3+   4 e 0. 0.219(5) 0.25 1.  0 d
  F1    F1-    8 f 0.108(9) 0.252(2) 0.448(7) 1.  0 d
  F2    F1-    8 f 0.256(4) -0.021(3) 0.465(8) 1.  0 d
  F3    F1-    8 f 0.078(8) 0.039(3) 0.199(7) 1.  0 d
  F4    F1-    8 f 0.069(1) 0.464(2) 0.191(8) 1.  0 d
  O1    O2-    8 f 0.261(9) 0.323(8) 0.293(1) 1.  2 d
  H1    H1+    8 f 0.318(3) 0.413(1) 0.302(7) 1.  0 d
  H2    H1+    8 f 0.218(2) 0.392(9) 0.253(8) 1.  0 d
_refine_ls_R_factor_all            0.05