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#$Date: 2014-07-11 17:35:18 +0300 (Fri, 11 Jul 2014) $
#$Revision: 120071 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/00/84/1008479.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_1008479
_chemical_name_systematic
;
Iron(III) sodium zinc hydrogen oxide hydrate (10/1.6/1/0.5/17/1)
;
_chemical_formula_structural       'Fe9.96 Na1.61 Zn0.99 H0.53 O17 (H2 O)0.97'
_chemical_formula_sum            'Fe9.96 H2.47 Na1.61 O17.97 Zn0.99'
_[local]_cod_chemical_formula_sum_orig 'H2.47 Fe9.96 Na1.61 O17.97 Zn.99'
_publ_section_title
;
Variation in crystal structure, ionic conductivity and magnetic
properties with the water uptake of a new hydrated sodium $-beta"
ferrite
;
_space_group_IT_number           166
_symmetry_space_group_name_Hall  '-R 3 2"'
_symmetry_space_group_name_H-M   'R -3 m :H'
_[local]_cod_cif_authors_sg_H-M  'R -3 m H'
loop_
_publ_author_name
  'Nicolopoulos, S'
  'Vincent, H'
  'Anne, M'
  'Joubert, J C'
_journal_name_full                 'Journal of Solid State Chemistry'
_journal_coden_ASTM                JSSCBI
_journal_volume                    87
_journal_year                      1990
_journal_page_first                298
_journal_page_last                 307
_cell_length_a                     5.9401(1)
_cell_length_b                     5.9401(1)
_cell_length_c                     35.731(12)
_cell_angle_alpha                  90
_cell_angle_beta                   90
_cell_angle_gamma                  120
_cell_volume                       1091.9
_cell_formula_units_Z              3
_symmetry_cell_setting             trigonal
loop_
_symmetry_equiv_pos_as_xyz
  'x,y,z'
  '-y,x-y,z'
  'y-x,-x,z'
  '-y,-x,z'
  'x,x-y,z'
  'y-x,y,z'
  '-x,-y,-z'
  'y,y-x,-z'
  'x-y,x,-z'
  'y,x,-z'
  '-x,y-x,-z'
  'x-y,-y,-z'
  '1/3+x,2/3+y,2/3+z'
  '2/3+x,1/3+y,1/3+z'
  '1/3-y,2/3+x-y,2/3+z'
  '2/3-y,1/3+x-y,1/3+z'
  '1/3-x+y,2/3-x,2/3+z'
  '2/3-x+y,1/3-x,1/3+z'
  '1/3-y,2/3-x,2/3+z'
  '2/3-y,1/3-x,1/3+z'
  '1/3+x,2/3+x-y,2/3+z'
  '2/3+x,1/3+x-y,1/3+z'
  '1/3-x+y,2/3+y,2/3+z'
  '2/3-x+y,1/3+y,1/3+z'
  '1/3-x,2/3-y,2/3-z'
  '2/3-x,1/3-y,1/3-z'
  '1/3+y,2/3-x+y,2/3-z'
  '2/3+y,1/3-x+y,1/3-z'
  '1/3+x-y,2/3+x,2/3-z'
  '2/3+x-y,1/3+x,1/3-z'
  '1/3+y,2/3+x,2/3-z'
  '2/3+y,1/3+x,1/3-z'
  '1/3-x,2/3-x+y,2/3-z'
  '2/3-x,1/3-x+y,1/3-z'
  '1/3+x-y,2/3-y,2/3-z'
  '2/3+x-y,1/3-y,1/3-z'
loop_
_atom_type_symbol
_atom_type_oxidation_number
  Fe3+   3.000
  O2-   -2.000
  Na1+   1.000
  Zn2+   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
  Fe1   Fe3+  18 h 0.16949(9) 0.83051(9) 0.93028(2) 0.999(1)  0 d
  Fe2   Fe3+   6 c 0. 0. 0.35066(3) 0.495(3)  0 d
  Fe3   Fe3+   6 c 0. 0. 0.44981(3) 0.990(6)  0 d
  Fe4   Fe3+   3 a 0. 0. 0. 0.996(12)  0 d
  O1    O2-   18 h 0.15482(42) 0.84518(42) 0.03398(9) 0.984(12)  0 d
  O2    O2-   18 h 0.16413(44) 0.83587(44) 0.23612(9) 0.984(11)  0 d
  O3    O2-    6 c 0. 0. 0.29680(16) 0.990(18)  0 d
  O4    O2-    6 c 0. 0. 0.09631(18) 0.990(18)  0 d
  O5    O2-   18 h 0.02269(175) 0.97731(175) 0.49851(124) 0.237(9)  0 d
  O6    O2-    9 d 0.5 0.5 0.5 0.160(2)  0 d
  O7    O2-   18 h 0.7332(14) 0.2668(14) 0.16322(50) 0.050(6)  0 d
  Na1   Na1+  18 h 0.7538(29) 0.2462(29) 0.16740(54) 0.118(7)  0 d
  Na2   Na1+   6 c 0. 0. 0.17254(72) 0.450(18)  0 d
  Zn1   Zn2+   6 c 0. 0. 0.35066(3) 0.495(3)  0 d
  H1    H1+   36 i -1. -1. -1. 0.206  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
  Fe1   0.00446(9) 0.00231(14) 0.00031(12) 0.00446(9) -0.00031(12) 0.00607(19)
  Fe2   0.00386(27) 0.00193(14) 0. 0.00386(27) 0. 0.00315(38)
  Fe3   0.00431(28) 0.00216(14) 0. 0.00431(28) 0. 0.00257(35)
  Fe4   0.00399(40) 0.00199(20) 0. 0.00399(40) 0. 0.00254(53)
  O1    0.00923(66) 0.00477(87) -0.00038(63) 0.00923(66) 0.00038(63) 0.00387(105)
  O2    0.00530(52) 0.00248(73) 0.00124(60) 0.00530(52) -0.00124(60) 0.00584(98)
  O3    0.00063(131) 0.00032(65) 0. 0.00063(131) 0. 0.00791(206)
  O4    0.00803(160) 0.00402(80) 0. 0.00803(160) 0. 0.00775(233)
  Zn1   0.00386(27) 0.00193(14) 0. 0.00386(27) 0. 0.00315(38)
_refine_ls_R_factor_all            0.037
_cod_database_code 1008479
_journal_paper_doi 10.1016/0022-4596(90)90032-S