#------------------------------------------------------------------------------
#$Date: 2010-01-30 14:59:17 +0100 (Sat, 30 Jan 2010) $
#$Revision: 966 $
#$URL: svn://www.crystallography.net/cod/cif/1/1000374.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_1000374
_chemical_name_systematic
;
Barium iron fluoride hydroxide hydrate (7/6/26.7/5.3/2)
;
_chemical_formula_structural       'Ba7 (Fe6 (F26.7 (O H)5.3)) (H2 O)2'
_chemical_formula_sum            'Ba7 F26.7 Fe6 H9.3 O7.3'
_[local]_cod_chemical_formula_sum_orig 'H9.3 Ba7 F26.7 Fe6 O7.3'
_publ_section_title
;
Ba7 Fe6 F32 . 2(H2 O): original isolated trimers (Fe3 F16)(7-) in a new
defective jarlite-type compound
;
loop_
_publ_author_name
  'Crosnier-Lopez, M P'
  'Calage, Y'
  'Duroy, H'
  'Fourquet, J L'
_journal_name_full
;
Zeitschrift fuer Anorganische und Allgemeine Chemie
;
_journal_coden_ASTM                ZAACAB
_journal_volume                    621
_journal_year                      1995
_journal_page_first                1025
_journal_page_last                 1032
_cell_length_a                     17.036(2)
_cell_length_b                     11.489(1)
_cell_length_c                     7.620(2)
_cell_angle_alpha                  90
_cell_angle_beta                   101.48(1)
_cell_angle_gamma                  90
_cell_volume                       1461.6
_cell_formula_units_Z              2
_symmetry_space_group_name_H-M     'C 1 2/m 1'
_symmetry_Int_Tables_number        12
_symmetry_cell_setting             monoclinic
loop_
_symmetry_equiv_pos_as_xyz
  'x,y,z'
  'x,-y,z'
  '-x,-y,-z'
  '-x,y,-z'
  '1/2+x,1/2+y,z'
  '1/2+x,1/2-y,z'
  '1/2-x,1/2-y,-z'
  '1/2-x,1/2+y,-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+   2 a 0. 0. 0. 1.  0 d
  Ba2   Ba2+   4 i 0.2646(1) 0. 0.1298(1) 1.  0 d
  Ba3   Ba2+   8 j 0.1413(1) 0.2957(1) 0.3024(1) 1.  0 d
  Fe1   Fe3+   4 i 0.1740(1) 0. 0.5443(2) 1.  0 d
  Fe2   Fe3+   8 j 0.1106(1) 0.2433(1) 0.7982(2) 1.  0 d
  F1    F1-    8 j 0.3844(3) 0.1306(5) 0.0327(7) 0.8344  0 d
  O1    O2-    8 j 0.3844(3) 0.1306(5) 0.0327(7) 0.1656  1 d
  F2    F1-    8 j 0.4059(4) 0.1436(6) 0.3891(8) 0.8344  0 d
  O2    O2-    8 j 0.4059(4) 0.1436(6) 0.3891(8) 0.1656  1 d
  F3    F1-    8 j 0.2770(3) 0.2427(6) 0.1898(8) 0.8344  0 d
  O3    O2-    8 j 0.2770(3) 0.2427(6) 0.1898(8) 0.1656  1 d
  F4    F1-    8 j 0.1328(3) 0.1321(5) 0.9981(8) 0.8344  0 d
  O4    O2-    8 j 0.1328(3) 0.1321(5) 0.9981(8) 0.1656  1 d
  F5    F1-    8 j 0.2372(4) 0.1173(5) 0.4554(8) 0.8344  0 d
  O5    O2-    8 j 0.2372(4) 0.1173(5) 0.4554(8) 0.1656  1 d
  F6    F1-    8 j 0.0005(3) 0.2079(5) 0.7935(8) 0.8344  0 d
  O6    O2-    8 j 0.0005(3) 0.2079(5) 0.7935(8) 0.1656  1 d
  F7    F1-    8 j 0.1086(4) 0.1213(7) 0.6152(10) 0.8344  0 d
  O7    O2-    8 j 0.1086(4) 0.1213(7) 0.6152(10) 0.1656  1 d
  F8    F1-    4 i 0.2560(5) 0. 0.7614(11) 0.8344  0 d
  O8    O2-    4 i 0.2560(5) 0. 0.7614(11) 0.1656  1 d
  F9    F1-    4 i 0.1112(6) 0. 0.3055(12) 0.8344  0 d
  O9    O2-    4 i 0.1112(6) 0. 0.3055(12) 0.1656  1 d
  O10   O2-    4 i 0.4600(7) 0. 0.7325(18) 1.  2 d
  H1    H1+    8 j -1. -1. -1. 2.325  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   0.0103(5) 0. 0.0014(4) 0.0079(4) 0. 0.0136(5)
  Ba2   0.0135(3) 0. 0.0049(3) 0.0114(3) 0. 0.0140(4)
  Ba3   0.0142(2) -0.0011(2) 0.0032(2) 0.0198(3) -0.0016(2) 0.0130(2)
  Fe1   0.0128(8) 0. 0.0027(6) 0.0083(8) 0. 0.0097(8)
  Fe2   0.0132(5) 0.0002(5) 0.0059(4) 0.0095(5) 0.0001(5) 0.0107(6)
  F1    0.0283(30) -0.0009(23) 0.0113(23) 0.0154(28) -0.0082(22) 0.0147(26)
  O1    0.0283(30) -0.0009(23) 0.0113(23) 0.0154(28) -0.0082(22) 0.0147(26)
  F2    0.0300(32) 0.0071(29) 0.0099(26) 0.0378(40) 0.0124(30) 0.0202(30)
  O2    0.0300(32) 0.0071(29) 0.0099(26) 0.0378(40) 0.0124(30) 0.0202(30)
  F3    0.0189(28) -0.0059(24) 0.0107(23) 0.0238(30) -0.0002(25) 0.0228(30)
  O3    0.0189(28) -0.0059(24) 0.0107(23) 0.0238(30) -0.0002(25) 0.0228(30)
  F4    0.0168(27) 0.0005(22) 0.0061(23) 0.0140(27) 0.0069(25) 0.0273(30)
  O4    0.0168(27) 0.0005(22) 0.0061(23) 0.0140(27) 0.0069(25) 0.0273(30)
  F5    0.0284(32) -0.0097(25) 0.0063(25) 0.0202(30) 0.0056(25) 0.0231(31)
  O5    0.0284(32) -0.0097(25) 0.0063(25) 0.0202(30) 0.0056(25) 0.0231(31)
  F6    0.0145(25) 0.0003(23) 0.0043(22) 0.0191(28) 0.0028(26) 0.0270(29)
  O6    0.0145(25) 0.0003(23) 0.0043(22) 0.0191(28) 0.0028(26) 0.0270(29)
  F7    0.0306(35) 0.0068(30) -0.0012(31) 0.0373(43) -0.0291(35) 0.0387(40)
  O7    0.0306(35) 0.0068(30) -0.0012(31) 0.0373(43) -0.0291(35) 0.0387(40)
  F8    0.0159(39) 0. 0.0033(33) 0.0262(45) 0. 0.0201(42)
  O8    0.0159(39) 0. 0.0033(33) 0.0262(45) 0. 0.0201(42)
  F9    0.0282(48) 0. 0.0002(36) 0.0527(65) 0. 0.0132(43)
  O9    0.0282(48) 0. 0.0002(36) 0.0527(65) 0. 0.0132(43)
  O10   0.0418(74) 0. 0.0143(59) 0.0245(62) 0. 0.0422(74)
_refine_ls_R_factor_all            0.032
_cod_database_code 1000374