data_1008575
_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                     13.6775(1)
_cell_length_b                     6.5865(2)
_cell_length_c                     10.3890(3)
_cell_angle_alpha                  90
_cell_angle_beta                   103.176(1)
_cell_angle_gamma                  90
_cell_volume                       911.3
_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
  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 0.0803(2) 0.7355(6) 0.4345(3) 1.  0 d
  Mn1   Mn3+   4 d 0.25 0.25 0.5 1.  0 d
  Mn2   Mn3+   4 e 0. 0.264(2) 0.25 1.  0 d
  F1    F1-    8 f 0.1072(3) 0.255(1) 0.4395(4) 1.  0 d
  F2    F1-    8 f 0.2493(5) -0.0160(9) 0.4657(5) 1.  0 d
  F3    F1-    8 f 0.0712(5) 0.0444(9) 0.1857(7) 1.  0 d
  F4    F1-    8 f 0.0697(5) 0.4406(8) 0.1880(5) 1.  0 d
  O1    O2-    8 f 0.2658(4) 0.3260(7) 0.2985(5) 1.  2 d
  H1    H1+    8 f 0.3200(9) 0.394(2) 0.293(1) 1.  0 d
  H2    H1+    8 f 0.2021(7) 0.373(1) 0.249(1) 1.  0 d
_refine_ls_R_factor_all            0.022