data_global
_amcsd_formula_title 'Ba F5 Fe H2 O'
loop_
_publ_author_name
'Fourquet J'
'Duroy H'
_journal_name_full 'European Journal of Solid State and Inorganic Chemistry'
_journal_volume 26 
_journal_year 1989
_journal_page_first 413
_journal_page_last 418
_publ_section_title
;
 Crystal Structures of Ba Fe F5 * H2 O
 _cod_database_code 1000481
;
_database_code_amcsd 0012527
_chemical_formula_sum 'Ba Fe F5 O'
_cell_length_a 10.314
_cell_length_b 7.317
_cell_length_c 13.463
_cell_angle_alpha 90
_cell_angle_beta 90
_cell_angle_gamma 90
_cell_volume 1016.020
_exptl_crystal_density_diffrn      3.977
_symmetry_space_group_name_H-M 'P b c n'
loop_
_space_group_symop_operation_xyz
  'x,y,z'
  'x,-y,1/2+z'
  '-x,y,1/2-z'
  '1/2-x,1/2+y,z'
  '1/2+x,1/2-y,-z'
  '1/2+x,1/2+y,1/2-z'
  '1/2-x,1/2-y,1/2+z'
  '-x,-y,-z'
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
Ba1   0.36960   0.07290   0.87960
Fe1   0.25900   0.23790   0.13040
F1   0.40010   0.17740   0.68580
F2   0.30370   0.77070   0.99670
F3   0.18220   0.28850   0.76410
F4   0.41890   0.15260   0.07400
F5   0.18040   0.00710   0.62890
O1   0.40810   0.46280   0.89360
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
Ba1 0.01390 0.01120 0.01200 -0.00060 0.00080 -0.00060
Fe1 0.01090 0.00710 0.01030 0.00050 -0.00130 0.00050
F1 0.01340 0.01920 0.02070 0.00710 -0.00470 0.00050
F2 0.02210 0.01680 0.01370 -0.00360 0.00280 0.00180
F3 0.02600 0.02200 0.01320 0.00020 0.00360 -0.00630
F4 0.01510 0.01480 0.02160 0.00360 0.00460 0.00110
F5 0.01720 0.00650 0.03690 -0.00300 -0.00270 0.00070
O1 0.02690 0.02260 0.05950 -0.00150 0.01070 -0.00340