data_global
_amcsd_formula_title 'MnFeF5(H2O)2'
loop_
_publ_author_name
'Laligant Y'
'Pannetier J'
'Leblanc M'
'Labbe P'
'Heger G'
'Ferey G'
_journal_name_full 'Zeitschrift fur Kristallographie'
_journal_volume 181 
_journal_year 1987
_journal_page_first 1
_journal_page_last 10
_publ_section_title
;
 Crystal structure refinement of the inverse weberite MnFeF5(H2O)2
 _cod_database_code 1000227
;
_database_code_amcsd 0010976
_chemical_formula_sum 'Mn Fe F5 O2 H4'
_cell_length_a 7.5635
_cell_length_b 10.901
_cell_length_c 6.7319
_cell_angle_alpha 90
_cell_angle_beta 90
_cell_angle_gamma 90
_cell_volume 555.043
_exptl_crystal_density_diffrn      2.894
_symmetry_space_group_name_H-M 'I m m a'
loop_
_space_group_symop_operation_xyz
  'x,y,z'
  '1/2+x,1/2+y,1/2+z'
  'x,1/2-y,z'
  '1/2+x,-y,1/2+z'
  '-x,1/2+y,-z'
  '1/2-x,+y,1/2-z'
  '-x,y,z'
  '1/2-x,1/2+y,1/2+z'
  'x,-y,-z'
  '1/2+x,1/2-y,1/2-z'
  'x,1/2+y,-z'
  '1/2+x,+y,1/2-z'
  '-x,1/2-y,z'
  '1/2-x,-y,1/2+z'
  '-x,-y,-z'
  '1/2-x,1/2-y,1/2-z'
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
Mn1   0.00000   0.00000   0.00000
Fe1   0.25000   0.25000   0.25000
F1   0.29240   0.12520   0.44440
F2   0.00000   0.25000   0.32370
O1   0.50000   0.57110   0.20000
H1   0.08000   0.09600   0.65000
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
Mn1 0.01050 0.01150 0.01520 0.00000 0.00000 -0.00330
Fe1 0.00730 0.00750 0.01130 0.00000 -0.00080 0.00000
F1 0.01670 0.01750 0.02290 0.00430 0.00210 0.00880
F2 0.00760 0.02100 0.02150 0.00000 0.00000 0.00000
O1 0.02200 0.04430 0.01770 0.00000 0.00000 0.00750