data_global
_amcsd_formula_title 'Ba7 F32 Fe6 H4 O2'
loop_
_publ_author_name
'Crosnier-Lopez M'
'Calage Y'
'Duroy H'
'Fourquet J'
_journal_name_full 'Zeitschrift fur Anorganische und Allgemeine Chemie'
_journal_volume 621 
_journal_year 1995
_journal_page_first 1025
_journal_page_last 1032
_publ_section_title
;
 Ba7 Fe6 F32 . 2(H2 O): original isolated trimers (Fe3 F16)(7-) in a new
 defective jarlite-type compound
 _cod_database_code 1000375
;
_database_code_amcsd 0015812
_chemical_formula_sum 'Ba7 Fe6 F32 O2'
_cell_length_a 17.02299
_cell_length_b 11.482
_cell_length_c 7.624
_cell_angle_alpha 90
_cell_angle_beta 101.13
_cell_angle_gamma 90
_cell_volume 1462.144
_exptl_crystal_density_diffrn      4.398
_symmetry_space_group_name_H-M 'C 1 2/m 1'
loop_
_space_group_symop_operation_xyz
  'x,y,z'
  '1/2+x,1/2+y,z'
  'x,-y,z'
  '1/2+x,1/2-y,z'
  '-x,y,-z'
  '1/2-x,1/2+y,-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
Ba1   0.00000   0.00000   0.00000
Ba2   0.26440   0.00000   0.12870
Ba3   0.14070   0.29460   0.30260
Fe1   0.17540   0.00000   0.54450
Fe2   0.11090   0.24320   0.79980
F1   0.38520   0.13120   0.03230
F2   0.40590   0.14370   0.38780
F3   0.27670   0.24130   0.18840
F4   0.13310   0.13220   0.99900
F5   0.23830   0.11710   0.45480
F6   0.00130   0.20750   0.79680
F7   0.11040   0.11980   0.61930
F8   0.25680   0.00000   0.76000
F9   0.11290   0.00000   0.30830
O10   0.46100   0.00000   0.73420
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 0.00840 0.00900 0.01320 0.00000 0.00050 0.00000
Ba2 0.01210 0.01180 0.01350 0.00000 0.00330 0.00000
Ba3 0.01200 0.02080 0.01300 -0.00160 0.00180 -0.00200
Fe1 0.01130 0.00880 0.00790 0.00000 0.00150 0.00000
Fe2 0.01090 0.01030 0.01040 -0.00090 0.00320 -0.00030
F1 0.02490 0.01650 0.01740 -0.00320 0.00850 -0.00570
F2 0.03780 0.03090 0.01760 0.01190 0.00980 0.01120
F3 0.01280 0.02470 0.01920 -0.00420 0.00670 -0.00100
F4 0.01300 0.01650 0.02450 -0.00040 0.00070 0.01070
F5 0.02450 0.02340 0.01920 -0.00950 0.00100 0.00500
F6 0.01030 0.01830 0.02740 0.00170 0.00310 0.00250
F7 0.02340 0.03720 0.04310 0.01030 -0.00430 -0.03000
F8 0.02040 0.02520 0.00930 0.00000 -0.00240 0.00000
F9 0.02130 0.04530 0.01340 0.00000 -0.00430 0.00000
O10 0.03640 0.03020 0.05090 0.00000 0.02000 0.00000