#------------------------------------------------------------------------------
#$Date: 2012-02-28 12:14:52 +0000 (Tue, 28 Feb 2012) $
#$Revision: 35911 $
#$URL: svn://www.crystallography.net/cod/cif/1/00/03/1000360.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_1000360
_chemical_name_systematic
;
Heptasodium distrontium tecto-fluoroheptaferrate(III)
;
_chemical_formula_structural       'Na7 Sr2 (Fe7 F32)'
_chemical_formula_sum              'F32 Fe7 Na7 Sr2'
_publ_section_title
;
Synthesis, crystal structure, and magnetic study of Na~7~Sr~2~Fe~7~F~32~
;
_space_group_IT_number           70
_symmetry_space_group_name_Hall  '-F 2uv 2vw'
_symmetry_space_group_name_H-M   'F d d d :2'
_[local]_cod_cif_authors_sg_H-M  'F d d d Z'
loop_
_publ_author_name
  'Hemon-Ribaud, A'
  'Greneche, J M'
  'Courbion, G'
_journal_name_full                 'Journal of Solid State Chemistry'
_journal_coden_ASTM                JSSCBI
_journal_volume                    112
_journal_year                      1994
_journal_page_first                82
_journal_page_last                 91
_cell_length_a                     10.372(3)
_cell_length_b                     10.805(3)
_cell_length_c                     44.98(2)
_cell_angle_alpha                  90
_cell_angle_beta                   90
_cell_angle_gamma                  90
_cell_volume                       5040.9
_cell_formula_units_Z              8
_symmetry_cell_setting             orthorhombic
loop_
_symmetry_equiv_pos_as_xyz
  'x,y,z'
  'x,1/4-y,1/4-z'
  '1/4-x,y,1/4-z'
  '1/4-x,1/4-y,z'
  '-x,-y,-z'
  '-x,3/4+y,3/4+z'
  '3/4+x,-y,3/4+z'
  '3/4+x,3/4+y,-z'
  'x,1/2+y,1/2+z'
  '1/2+x,y,1/2+z'
  '1/2+x,1/2+y,z'
  'x,3/4-y,3/4-z'
  '1/2+x,1/4-y,3/4-z'
  '1/2+x,3/4-y,1/4-z'
  '1/4-x,1/2+y,3/4-z'
  '3/4-x,y,3/4-z'
  '3/4-x,1/2+y,1/4-z'
  '1/4-x,3/4-y,1/2+z'
  '3/4-x,1/4-y,1/2+z'
  '3/4-x,3/4-y,z'
  '-x,1/2-y,1/2-z'
  '1/2-x,-y,1/2-z'
  '1/2-x,1/2-y,-z'
  '-x,1/4+y,1/4+z'
  '1/2-x,3/4+y,1/4+z'
  '1/2-x,1/4+y,3/4+z'
  '3/4+x,1/2-y,1/4+z'
  '1/4+x,-y,1/4+z'
  '1/4+x,1/2-y,3/4+z'
  '3/4+x,1/4+y,1/2-z'
  '1/4+x,3/4+y,1/2-z'
  '1/4+x,1/4+y,-z'
loop_
_atom_type_symbol
_atom_type_oxidation_number
  Sr2+   2.000
  Fe3+   3.000
  Na1+   1.000
  F1-   -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
  Sr1   Sr2+  16 g 0.125 0.125 0.25704(2) 1.  0 d
  Fe1   Fe3+   8 b 0.125 0.125 0.625 1.  0 d
  Fe2   Fe3+  16 d 0.5 0.5 0.5 1.  0 d
  Fe3   Fe3+  32 h 0.1110(1) 0.3615(1) 0.18213(2) 1.  0 d
  Na1   Na1+   8 a 0.125 0.125 0.125 1.  0 d
  Na2   Na1+  16 g 0.125 0.125 0.3793(1) 1.  0 d
  Na3   Na1+  32 h 0.1226(3) 0.3770(3) 0.3162(1) 1.  0 d
  F1    F1-   32 h 0.0024(4) 0.2780(3) 0.1547(1) 1.  0 d
  F2    F1-   32 h 0.0680(3) 0.0040(3) 0.0378(1) 1.  0 d
  F3    F1-   32 h 0.1133(4) 0.3910(3) 0.2612(1) 1.  0 d
  F4    F1-   32 h 0.0195(3) 0.0370(3) 0.3012(1) 1.  0 d
  F5    F1-   32 h 0.0119(3) 0.4478(3) 0.0416(1) 1.  0 d
  F6    F1-   32 h 0.0008(4) 0.0247(3) 0.8351(1) 1.  0 d
  F7    F1-   32 h 0.1072(7) 0.4968(4) 0.0958(1) 1.  0 d
  F8    F1-   16 g 0.125 0.125 0.5081(1) 1.  0 d
  F9    F1-   16 e 0.4478(6) 0.125 0.125 1.  0 d
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
  Sr1   0.0127(4) 0.0041(4) 0. 0.0203(4) 0. 0.0145(4)
  Fe1   0.0131(8) 0. 0. 0.0057(7) 0. 0.0062(7)
  Fe2   0.0067(5) -0.0001(5) 0.0006(4) 0.0073(5) 0.0001(4) 0.0105(5)
  Fe3   0.0137(4) 0.0019(3) -0.0003(3) 0.0066(3) 0.0003(3) 0.0080(3)
  Na1   0.0383(30) 0. 0. 0.0051(20) 0. 0.0100(22)
  Na2   0.0379(23) 0.0238(25) 0. 0.0598(28) 0. 0.0175(21)
  Na3   0.0468(18) 0.0080(19) 0.0084(16) 0.0229(13) -0.0026(13) 0.0361(14)
  F1    0.0295(20) 0.0016(19) -0.0112(17) 0.0257(21) -0.0086(16) 0.0215(18)
  F2    0.0216(18) 0.0041(17) -0.0012(14) 0.0173(17) 0.0093(16) 0.0206(18)
  F3    0.0166(18) -0.0110(17) 0.0026(15) 0.0226(18) 0.0021(15) 0.0200(16)
  F4    0.0162(19) 0.0075(15) 0.0005(16) 0.0153(17) -0.0030(15) 0.030(2)
  F5    0.0148(18) 0.0033(16) 0.0011(15) 0.0202(17) 0.0051(14) 0.0139(17)
  F6    0.0209(18) 0.0063(17) -0.0085(17) 0.0245(20) 0.0014(16) 0.0209(18)
  F7    0.1704(65) -0.0010(41) 0.0027(33) 0.0234(22) -0.0163(18) 0.0208(20)
  F8    0.0281(31) -0.0216(30) 0. 0.0328(31) 0. 0.0247(29)
  F9    0.0141(32) 0. 0. 0.0659(51) -0.0003(71) 0.1889(96)
_refine_ls_R_factor_all            0.036
_cod_database_code 1000360