#------------------------------------------------------------------------------
#$Date: 2008-01-26 13:05:32 +0000 (Sat, 26 Jan 2008) $
#$Revision: 19 $
#$URL: svn://www.crystallography.net/cod/cif/1/1000306.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_1000306
_chemical_name_systematic          'Sodium strontium iron(III) hexafluoride'
_chemical_formula_structural       'Na Sr Fe F6'
_chemical_formula_sum              'F6 Fe Na Sr'
_publ_section_title
;
Synthesis and crystal structures of $-beta-NaSrCrF~6~ and NaSrFeF~6~.
Structural correlations with A~2~MF~6~ compounds
;
loop_
_publ_author_name
  'Hemon, A'
  'Courbion, G'
_journal_name_full
;
European Journal of Solid State Inorganic Chemistry
;
_journal_coden_ASTM                EJSCE5
_journal_volume                    29
_journal_year                      1992
_journal_page_first                519
_journal_page_last                 531
_cell_length_a                     5.4053(3)
_cell_length_b                     9.3103(5)
_cell_length_c                     10.3823(8)
_cell_angle_alpha                  90
_cell_angle_beta                   90
_cell_angle_gamma                  90
_cell_volume                       522.5
_cell_formula_units_Z              4
_symmetry_space_group_name_H-M     'P 21 21 21'
_symmetry_Int_Tables_number        19
_symmetry_cell_setting             orthorhombic
loop_
_symmetry_equiv_pos_as_xyz
  'x,y,z'
  '1/2-x,-y,1/2+z'
  '1/2+x,1/2-y,-z'
  '-x,1/2+y,1/2-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+   4 a 0.0052(1) 0.18579(4) 0.82224(4) 1.  0 d
  Fe1   Fe3+   4 a 0.0369(1) 0.0009(1) 0.1262(1) 1.  0 d
  Na1   Na1+   4 a 0.0443(4) 0.6462(2) 0.0826(2) 1.  0 d
  F1    F1-    4 a 0.1564(6) 0.3390(3) 0.3178(4) 1.  0 d
  F2    F1-    4 a 0.2180(6) 0.1587(3) 0.0481(3) 1.  0 d
  F3    F1-    4 a 0.6391(5) 0.0043(4) 0.4669(3) 1.  0 d
  F4    F1-    4 a 0.2189(7) 0.0219(4) 0.2837(3) 1.  0 d
  F5    F1-    4 a 0.2901(6) 0.3790(4) 0.7964(3) 1.  0 d
  F6    F1-    4 e 0.2116(6) 0.1418(3) 0.5866(3) 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   0.0104(1) -0.0009(2) 0.0004(2) 0.0133(2) 0.0003(2) 0.0117(1)
  Fe1   0.0114(2) 0.0008(2) .0000(2) 0.0102(2) 0.0002(2) 0.0106(2)
  Na1   0.0181(10) 0.0022(8) -0.0010(9) 0.0153(9) -0.0004(8) 0.0169(9)
  F1    0.0253(15) -0.0019(12) 0.0204(16) 0.0143(15) -0.0048(15) 0.0368(21)
  F2    0.0235(15) -0.0080(13) -0.0030(13) 0.0159(15) 0.0028(13) 0.0194(16)
  F3    0.0206(14) -0.0078(15) 0.0047(11) 0.0227(15) -0.0018(14) 0.0135(14)
  F4    0.0335(19) 0.0198(17) -0.0115(15) 0.0341(21) -0.0111(16) 0.0183(16)
  F5    0.0249(17) -0.0128(14) 0.0012(14) 0.0232(16) -0.0028(14) 0.0180(16)
  F6    0.0177(14) 0.0015(12) -0.0041(12) 0.0148(14) 0.0005(13) 0.0187(15)
_refine_ls_R_factor_all            0.041