data_global
_amcsd_formula_title 'F4 H2 Mn O Tl'
loop_
_publ_author_name
'Nunez P'
'Tressaud A'
'Hahn F'
'Massa W'
'Babel D'
'Boireau A'
'Soubeyroux J'
_journal_name_full 'Physica Status Solidi'
_journal_volume 127 
_journal_year 1991
_journal_page_first 505
_journal_page_last 517
_publ_section_title
;
 A new 1D-antiferromagnet: crystal and magnetic structures of TlMnF4.H2O
 _cod_database_code 1008574
;
_database_code_amcsd 0016465
_chemical_formula_sum 'Tl Mn F4 O'
_cell_length_a 13.784
_cell_length_b 6.631
_cell_length_c 10.537
_cell_angle_alpha 90
_cell_angle_beta 103.66
_cell_angle_gamma 90
_cell_volume 935.858
_exptl_crystal_density_diffrn      4.987
_symmetry_space_group_name_H-M 'C 1 2/c 1'
loop_
_space_group_symop_operation_xyz
  'x,y,z'
  '1/2+x,1/2+y,z'
  'x,-y,1/2+z'
  '1/2+x,1/2-y,1/2+z'
  '-x,y,1/2-z'
  '1/2-x,1/2+y,1/2-z'
  '-x,-y,-z'
  '1/2-x,1/2-y,-z'
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
Tl1   0.08176   0.73833   0.43518
Mn1   0.25000   0.25000   0.50000
Mn2   0.00000   0.24430   0.25000
F1   0.10880   0.25150   0.43560
F2   0.25120  -0.01780   0.46320
F3   0.06880   0.04940   0.18520
F4   0.07070   0.43850   0.18700
O1   0.26920   0.32960   0.30360
loop_
_atom_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_22
_atom_site_aniso_U_33
_atom_site_aniso_U_12
_atom_site_aniso_U_13
_atom_site_aniso_U_23
Tl1 0.02850 0.02400 0.02920 0.00100 0.00380 -0.00100
Mn1 0.01090 0.01430 0.01630 -0.00040 0.00120 0.00060
Mn2 0.01150 0.01470 0.01750 0.00000 0.00410 0.00000
F1 0.01400 0.04100 0.01900 0.00000 -0.00100 0.00300
F2 0.02900 0.01900 0.04000 -0.00300 0.00700 -0.00300
F3 0.02100 0.02800 0.04100 0.00900 0.00700 -0.01000
F4 0.02400 0.03000 0.02900 -0.00300 0.00900 0.01400
O1 0.02100 0.03100 0.02500 -0.00900 0.00000 0.00900