#------------------------------------------------------------------------------
#$Date: 2008-01-13 22:15:36 +0000 (Sun, 13 Jan 2008) $
#$Revision: 14 $
#$URL: svn://www.crystallography.net/cod/cif/1/1008533.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_1008533
_chemical_name_systematic
;
Dithallium catena-pentafluoromanganate(III) hydrate
;
_chemical_formula_structural       'Tl2 (Mn F5) (H2 O)'
_chemical_formula_sum              'H2 F5 Mn O Tl2'
_publ_section_title
;
A new linear chain compound: crystal and magnetic structures of
Tl~2~MnF~5~.H~2~O
;
loop_
_publ_author_name
  'Nunez, P'
  'Tressaud, A'
  'Darriet, J'
  'Hagenmuller, P'
  'Hahn, G'
  'Frenzen, G'
  'Massa, W'
  'Babel, D'
  'Boireau, A'
  'Soubeyroux, J L'
_journal_name_full                 'Inorganic Chemistry'
_journal_coden_ASTM                INOCAJ
_journal_volume                    31
_journal_year                      1992
_journal_page_first                770
_journal_page_last                 774
_cell_length_a                     9.526(2)
_cell_length_b                     7.861(1)
_cell_length_c                     8.317(1)
_cell_angle_alpha                  90
_cell_angle_beta                   90
_cell_angle_gamma                  90
_cell_volume                       622.8
_cell_formula_units_Z              4
_symmetry_space_group_name_H-M     'C m c m'
_symmetry_Int_Tables_number        63
_symmetry_cell_setting             orthorhombic
loop_
_symmetry_equiv_pos_as_xyz
  'x,y,z'
  'x,-y,-z'
  'x,y,1/2-z'
  'x,-y,1/2+z'
  '-x,-y,-z'
  '-x,y,z'
  '-x,-y,1/2+z'
  '-x,y,1/2-z'
  '1/2+x,1/2+y,z'
  '1/2+x,1/2-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,-z'
  '1/2-x,1/2+y,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
  Tl1+   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
  Tl1   Tl1+   8 g 0.2093(6) 0.2961(8) 0.25 1.  0 d
  Mn1   Mn3+   4 a 0. 0. 0. 1.  0 d
  F1    F1-    4 c 0. -0.014(2) 0.25 1.  0 d
  F2    F1-    8 e 0.191(1) 0. 0. 1.  0 d
  F3    F1-    8 f 0. 0.239(2) 0.015(1) 1.  0 d
  O1    O2-    4 c 0.5 0.056(2) 0.25 1.  2 d
  H1    H1+    8 f 0.5 0.126(3) 0.152(2) 1.  0 d
_refine_ls_R_factor_all            0.034