data_global
_amcsd_formula_title 'BaFeF5'
loop_
_publ_author_name
'Le Bail A'
'Mercier A'
_journal_name_full 'European Journal of Solid State and Inorganic Chemistry'
_journal_volume 32 
_journal_year 1995
_journal_page_first 15
_journal_page_last 24
_publ_section_title
;
 Helical octahedral cis chains in alpha-BaFeF5
 _cod_database_code 1000122
;
_database_code_amcsd 0012593
_chemical_formula_sum 'Ba Fe F5'
_cell_length_a 9.532
_cell_length_b 7.901
_cell_length_c 11.398
_cell_angle_alpha 90
_cell_angle_beta 93.45
_cell_angle_gamma 90
_cell_volume 856.854
_exptl_crystal_density_diffrn      4.468
_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
Ba1   0.27411   0.21619   0.04362
Ba2   0.81343   0.28471   0.14388
Fe1   0.50624   0.30595   0.31574
Fe2   0.12969   0.20643   0.33963
F1   0.32620   0.19280   0.28810
F2   0.53070   0.27270   0.15260
F3   0.09380   0.34230   0.20210
F4   0.17730   0.38500   0.44640
F5   0.93560   0.21520   0.36490
F6   0.51410   0.68470   0.52010
F7   0.63060   0.11690   0.34760
F8   0.18650   0.04760   0.45810
F9   0.09530   0.01790   0.22100
F10   0.32200   0.55920   0.66720
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 0.01190 0.01240 0.00980 -0.00020 -0.00020 -0.00040
Ba2 0.01060 0.01180 0.01020 0.00010 0.00080 -0.00040
Fe1 0.00770 0.01090 0.00890 0.00040 0.00030 0.00070
Fe2 0.00940 0.01040 0.00860 -0.00020 0.00050 -0.00060
F1 0.01040 0.02080 0.01580 -0.00400 0.00210 0.00010
F2 0.01320 0.03630 0.01070 -0.00420 0.00090 -0.00390
F3 0.01620 0.01720 0.01390 0.00140 0.00060 0.00330
F4 0.02820 0.01260 0.01560 -0.00210 -0.00130 -0.00470
F5 0.01180 0.03190 0.01410 0.00310 0.00350 0.00110
F6 0.01810 0.03060 0.00970 -0.00170 0.00200 0.00150
F7 0.01830 0.01240 0.03590 0.00350 -0.00640 -0.00290
F8 0.02070 0.01550 0.01400 0.00170 -0.00150 0.00160
F9 0.02000 0.01570 0.02040 -0.00600 0.00170 -0.00850
F10 0.01140 0.01330 0.01690 -0.00340 0.00080 -0.00050