data_global
_amcsd_formula_title 'F5 H2 Mn O Tl2'
loop_
_publ_author_name
'Nunez P'
'Tressaud A'
'Darriet J'
'Hagenmuller P'
'Hahn G'
'Frenzen G'
'Massa W'
'Babel D'
'Boireau A'
'Soubeyroux J'
_journal_name_full 'Inorganic Chemistry'
_journal_volume 31 
_journal_year 1992
_journal_page_first 770
_journal_page_last 774
_publ_section_title
;
 A new linear chain compound: crystal and magnetic structures of
 Tl2MnF5.H2O
 _cod_database_code 1008532
;
_database_code_amcsd 0016425
_chemical_formula_sum 'Tl2 Mn F5 O H2'
_cell_length_a 9.688
_cell_length_b 8.002
_cell_length_c 8.339
_cell_angle_alpha 90
_cell_angle_beta 90
_cell_angle_gamma 90
_cell_volume 646.467
_exptl_crystal_density_diffrn      5.925
_symmetry_space_group_name_H-M 'C m c m'
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'
  '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   0.20826   0.29754   0.25000
Mn1   0.00000   0.00000   0.00000
F1   0.00000  -0.00060   0.25000
F2   0.18760   0.00000   0.00000
F3   0.00000   0.23050   0.00430
O1   0.50000   0.05070   0.25000
H1   0.50000   0.11180   0.16660
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 0.02520 0.02320 0.02350 -0.00590 0.00000 0.00000
Mn1 0.01410 0.00920 0.01160 0.00000 0.00000 0.00070
F1 0.05700 0.05600 0.00800 0.00000 0.00000 0.00000
F2 0.02800 0.03400 0.03200 0.00000 0.00000 0.01300
F3 0.04300 0.02200 0.02900 0.00000 0.00000 0.00300
O1 0.05300 0.02500 0.02600 0.00000 0.00000 0.00000