#------------------------------------------------------------------------------
#$Date: 2009-11-18 16:56:34 +0200 (Wed, 18 Nov 2009) $
#$Revision: 858 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/1000481.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_1000481
_chemical_name_systematic          'Barium iron fluoride hydrate (1/1/5/1)'
_chemical_formula_structural       'Ba Fe F5 H2 O'
_chemical_formula_sum            'Ba F5 Fe H2 O'
_[local]_cod_chemical_formula_sum_orig 'H2 Ba F5 Fe O'
_publ_section_title                'Crystal Structures of Ba Fe F5 * H2 O'
loop_
_publ_author_name
  'Fourquet, J L'
  'Duroy, H'
_journal_name_full
;
European Journal of Solid State Inorganic Chemistry
;
_journal_coden_ASTM                EJSCE5
_journal_volume                    26
_journal_year                      1989
_journal_page_first                413
_journal_page_last                 418
_cell_length_a                     10.314(5)
_cell_length_b                     7.317(4)
_cell_length_c                     13.463(7)
_cell_angle_alpha                  90
_cell_angle_beta                   90
_cell_angle_gamma                  90
_cell_volume                       1016.0
_cell_formula_units_Z              8
_exptl_crystal_density_meas        4
_symmetry_space_group_name_H-M     'P b c n'
_symmetry_Int_Tables_number        60
_symmetry_cell_setting             orthorhombic
loop_
_symmetry_equiv_pos_as_xyz
  'x,y,z'
  '1/2-x,1/2-y,1/2+z'
  '1/2+x,1/2-y,-z'
  '-x,y,1/2-z'
  '-x,-y,-z'
  '1/2+x,1/2+y,1/2-z'
  '1/2-x,1/2+y,z'
  'x,-y,1/2+z'
loop_
_atom_type_symbol
_atom_type_oxidation_number
  Ba2+   2.000
  Fe3+   3.000
  F1-   -1.000
  O2-   -2.000
  H1+    1.000
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_symmetry_multiplicity
_atom_site_Wyckoff_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
_atom_site_attached_hydrogens
_atom_site_calc_flag
  Ba1   Ba2+   8 d 0.3696 0.0729 0.8796 1.  0 d
  Fe1   Fe3+   8 d 0.2590(1) 0.2379(1) 0.1304 1.  0 d
  F1    F1-    8 d 0.4001(3) 0.1774(4) 0.6858(2) 1.  0 d
  F2    F1-    8 d 0.3037(3) 0.7707(4) 0.9967(2) 1.  0 d
  F3    F1-    8 d 0.1822(3) 0.2885(4) 0.7641(2) 1.  0 d
  F4    F1-    8 d 0.4189(3) 0.1526(4) 0.0740(2) 1.  0 d
  F5    F1-    8 d 0.1804(3) 0.0071(4) 0.6289(2) 1.  0 d
  O1    O2-    8 d 0.4081(5) 0.4628(7) 0.8936(4) 1.  2 d
  H1    H1+    8 d -1. -1. -1. 2.  0 dum
loop_
_atom_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_12
_atom_site_aniso_U_13
_atom_site_aniso_U_22
_atom_site_aniso_U_23
_atom_site_aniso_U_33
  Ba1   0.0139(2) -0.0006(1) 0.0008(1) 0.0112(2) -0.0006(1) 0.0120(2)
  Fe1   0.0109(4) 0.0005(2) -0.0013(2) 0.0071(3) 0.0005(2) 0.0103(3)
  F1    0.0134(12) 0.0071(10) -0.0047(10) 0.0192(13) 0.0005(11) 0.0207(13)
  F2    0.0221(14) -0.0036(12) 0.0028(9) 0.0168(14) 0.0018(10) 0.0137(12)
  F3    0.0260(14) 0.0002(12) 0.0036(11) 0.0220(12) -0.0063(11) 0.0132(13)
  F4    0.0151(12) 0.0036(10) 0.0046(10) 0.0148(12) 0.0011(10) 0.0216(13)
  F5    0.0172(15) -0.0030(11) -0.0027(10) 0.0065(14) 0.0007(12) 0.0369(19)
  O1    0.0269(24) -0.0015(20) 0.0107(21) 0.0226(20) -0.0034(21) 0.0595(30)
_refine_ls_R_factor_all            0.0357