data_global
_amcsd_formula_title 'F3 Fe H0.66 O0.33'
loop_
_publ_author_name
'Leblanc M'
'Ferey G'
'Chevalier P'
'Calage Y'
'de Pape R'
_journal_name_full 'Journal of Solid State Chemistry'
_journal_volume 47 
_journal_year 1983
_journal_page_first 53
_journal_page_last 58
_publ_section_title
;
 Hexagonal Tungsten Bronze-Type Fe(III) Fluoride: (H2O)0.33FeF3;
 Crystal Structure, Magnetic Properties, Dehydration to a New Form of
 Iron Trifluoride
 _cod_database_code 1000187
;
_database_code_amcsd 0013503
_chemical_formula_sum 'Fe3 F9 O'
_cell_length_a 7.423
_cell_length_b 12.730
_cell_length_c 7.526
_cell_angle_alpha 90
_cell_angle_beta 90
_cell_angle_gamma 90
_cell_volume 711.168
_exptl_crystal_density_diffrn      3.311
_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
Fe1   0.00000   0.50000   0.00000
Fe2   0.25000   0.25000   0.00000
F1   0.00000   0.21560   0.55110
F2   0.18760   0.39620   0.04340
F3   0.00000   0.52860   0.25000
F4   0.21010   0.21760   0.25000
O1   0.00000  -0.00060   0.25000
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
Fe1 0.00840 0.00650 0.00660 0.00000 0.00000 -0.00010
Fe2 0.00610 0.00880 0.00730 0.00100 0.00020 -0.00010
F1 0.00720 0.02440 0.01760 0.00000 0.00000 0.00170
F2 0.01930 0.01240 0.01990 0.00620 -0.00250 -0.00090
F3 0.02300 0.01330 0.00660 0.00000 0.00000 0.00000
F4 0.01790 0.02010 0.00780 -0.00020 0.00000 0.00000
O1 0.05190 0.04100 0.07210 0.00000 0.00000 0.00000