data_global
_amcsd_formula_title 'Ba F9 Fe2 Na'
loop_
_publ_author_name
'Ferey G'
'Leblanc M'
'Kozak A'
'Samouel M'
'Pannetier J'
_journal_name_full 'Journal of Solid State Chemistry'
_journal_volume 56 
_journal_year 1985
_journal_page_first 288
_journal_page_last 297
_publ_section_title
;
 Crystal structures of Na Ba Cr2 F9 and Na Ba Fe2 F9 Structural
 correlations with other enneafluorides, particularly with KPbCr2F9
 _cod_database_code 1000205
;
_database_code_amcsd 0013535
_chemical_formula_sum 'Na Ba Fe2 F9'
_cell_length_a 7.363
_cell_length_b 17.527
_cell_length_c 5.484
_cell_angle_alpha 90
_cell_angle_beta 91.50
_cell_angle_gamma 90
_cell_volume 707.475
_exptl_crystal_density_diffrn      4.159
_symmetry_space_group_name_H-M 'P 1 21/n 1'
loop_
_space_group_symop_operation_xyz
  'x,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
Na1   0.31020   0.04080   0.74900
Ba1   0.06790   0.28510   0.72600
Fe1   0.40800   0.62380   0.22380
Fe2   0.27020   0.41850   0.26290
F1   0.13390   0.41810  -0.03030
F2   0.00220   0.92230   0.41730
F3   0.28430   0.31150   0.29280
F4   0.43900   0.91760   0.04700
F5   0.27540   0.16430   0.48670
F6   0.20400   0.16400   0.00230
F7   0.23760   0.03070   0.24490
F8   0.43520   0.29120   0.81690
F9   0.40630   0.43030   0.57960
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
Na1 0.01160 0.01610 0.01650 -0.00280 -0.00890 -0.00610
Ba1 0.00930 0.00480 0.01350 -0.00080 -0.00190 -0.00080
Fe1 0.00710 0.00220 0.00770 -0.00020 -0.00350 0.00080
Fe2 0.00690 0.00300 0.00930 0.00000 -0.00130 0.00000
F1 0.02350 0.01770 0.01280 -0.00240 -0.01220 -0.00550
F2 0.01240 0.00540 0.01530 0.00070 0.00370 0.00130
F3 0.02230 0.00580 0.02820 -0.00230 0.00720 0.00170
F4 0.01430 0.01660 0.01570 -0.00030 0.00510 -0.00280
F5 0.01360 0.01230 0.01500 -0.00290 -0.00320 0.00030
F6 0.02310 0.00910 0.00910 0.00100 0.00290 0.00580
F7 0.00830 0.00250 0.02100 0.00060 0.00130 -0.00180
F8 0.01680 0.01100 0.01900 -0.00260 -0.00550 0.00380
F9 0.01410 0.01060 0.01000 -0.00180 -0.00550 0.00140