#------------------------------------------------------------------------------
#$Date: 2008-01-13 22:15:36 +0000 (Sun, 13 Jan 2008) $
#$Revision: 14 $
#$URL: svn://www.crystallography.net/cod/cif/1/1008574.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_1008574
_chemical_name_systematic          'Thallium tetrafluoromanganate(III) hydrate'
_chemical_formula_structural       'Tl (Mn F4) (H2 O)'
_chemical_formula_sum              'H2 F4 Mn O Tl'
_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                     13.784(1)
_cell_length_b                     6.631(1)
_cell_length_c                     10.537(1)
_cell_angle_alpha                  90
_cell_angle_beta                   103.66(1)
_cell_angle_gamma                  90
_cell_volume                       935.9
_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
  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 f 0.08176(3) 0.73833(7) 0.43518(5) 1.  0 d
  Mn1   Mn3+   4 d 0.25 0.25 0.5 1.  0 d
  Mn2   Mn3+   4 e 0. 0.2443(4) 0.25 1.  0 d
  F1    F1-    8 f 0.1088(4) 0.2515(11) 0.4356(6) 1.  0 d
  F2    F1-    8 f 0.2512(6) -0.0178(10) 0.4632(7) 1.  0 d
  F3    F1-    8 f 0.0688(6) 0.0494(11) 0.1852(8) 1.  0 d
  F4    F1-    8 f 0.0707(6) 0.4385(10) 0.1870(7) 1.  0 d
  O1    O2-    8 f 0.2692(6) 0.3296(13) 0.3036(8) 1.  2 d
  H1    H1+    8 f -1. -1. -1. 2.  0 dum
loop_
_atom_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_12
_atom_site_aniso_U_13
_atom_site_aniso_U_22
_atom_site_aniso_U_23
_atom_site_aniso_U_33
  Tl1   0.0285(3) 0.0010(4) 0.0038(2) 0.0240(3) -0.0010(4) 0.0292(3)
  Mn1   0.0109(9) -0.0004(13) 0.0012(8) 0.0143(10) 0.0006(13) 0.0163(10)
  Mn2   0.0115(9) 0. 0.0041(8) 0.0147(10) 0. 0.0175(10)
  F1    0.014(3) .000(4) -0.001(2) 0.041(4) 0.003(5) 0.019(3)
  F2    0.029(3) -0.003(3) 0.007(4) 0.019(3) -0.003(3) 0.040(5)
  F3    0.021(5) 0.009(3) 0.007(4) 0.028(4) -0.010(4) 0.041(6)
  F4    0.024(5) -0.003(3) 0.009(4) 0.030(4) 0.014(4) 0.029(5)
  O1    0.021(4) -0.009(4) .000(4) 0.031(4) 0.009(4) 0.025(4)
_refine_ls_R_factor_all            0.034