#------------------------------------------------------------------------------
#$Date: 2008-01-14 00:15:36 +0200 (Mon, 14 Jan 2008) $
#$Revision: 14 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/1008209.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_1008209
_chemical_name_systematic
;
Potassium trifluorobis(nitrato)antimonate(III) nitrate
;
_chemical_formula_structural       'K3 Sb F3 (N O3)3'
_chemical_formula_sum              'F3 K3 N3 O9 Sb'
_publ_section_title
;
Sur un nouveau compose doubleur de frequence, synthese, et structure du
nitrate-bis-nitratotrifluoroantimonate de potassium K~2~ Sb F~3~ (N
O~3~)~2~ * K N O~3~
;
loop_
_publ_author_name
  'Bourgault, M'
  'Ducourant, B'
  'Fourcade, R'
_journal_name_full                 'Journal of Solid State Chemistry'
_journal_coden_ASTM                JSSCBI
_journal_volume                    50
_journal_year                      1983
_journal_page_first                79
_journal_page_last                 85
_cell_length_a                     11.500(5)
_cell_length_b                     13.877(5)
_cell_length_c                     7.236(5)
_cell_angle_alpha                  90
_cell_angle_beta                   90
_cell_angle_gamma                  90
_cell_volume                       1154.8
_cell_formula_units_Z              4
_exptl_crystal_density_meas        2.75
_symmetry_space_group_name_H-M     'C m c 21'
_symmetry_Int_Tables_number        36
_symmetry_cell_setting             orthorhombic
loop_
_symmetry_equiv_pos_as_xyz
  'x,y,z'
  '-x,y,z'
  '-x,-y,1/2+z'
  'x,-y,1/2+z'
  '1/2+x,1/2+y,z'
  '1/2-x,1/2+y,z'
  '1/2-x,1/2-y,1/2+z'
  '1/2+x,1/2-y,1/2+z'
loop_
_atom_type_symbol
_atom_type_oxidation_number
  Sb3+   3.000
  K1+    1.000
  F1-   -1.000
  O2-   -2.000
  N5+    5.000
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
  Sb1   Sb3+   4 a 0.5 0.3619(1) 0.653 1.  0 d
  K1    K1+    8 b 0.2084(1) 0.1737(1) 0.7294(3) 1.  0 d
  K2    K1+    4 a 0. 0.4067(2) 0.9994(6) 1.  0 d
  F1    F1-    8 b 0.3869(4) 0.2703(3) 0.5557(8) 1.  0 d
  F2    F1-    4 a 0.5 0.4163(5) 0.411(1) 1.  0 d
  O1    O2-    8 b 0.1821(4) 0.0335(4) 0.131(1) 1.  0 d
  O2    O2-    4 a 0. 0.281(1) 0.672(2) 1.  0 d
  O3    O2-    8 b 0.7537(7) 0.3737(4) 0.844(1) 1.  0 d
  O4    O2-    8 b 0.6535(5) 0.9997(3) 0.755(1) 1.  0 d
  O5    O2-    8 b 0.406(1) 0.197(2) 0.937(3) 1.  0 d
  N1    N5+    4 a 0.5 0.1970(7) 0.008(1) 1.  0 d
  N2    N5+    8 b 0.2610(6) 0.0541(4) 0.245(1) 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
  Sb1   0.0280(8) 0. 0. 0.0314(2) 0.0021(5) 0.0225(3)
  K1    0.0287(5) .000(6) 0.004(1) 0.0354(7) -0.002(1) 0.0362(6)
  K2    0.0270(7) 0. 0. 0.0398(9) .000(3) 0.039(1)
  F1    0.034(1) -0.001(4) 0.001(4) 0.040(2) 0.003(3) 0.040(4)
  F2    0.036(3) 0. 0. 0.054(4) 0.013(5) 0.031(3)
  O1    0.031(3) 0.001(2) -0.009(5) 0.045(4) -0.019(5) 0.052(9)
  O2    0.098(9) 0.001(1) 0. 0.103(9) 0. 0.026(5)
  O3    0.067(6) 0.004(3) -0.004(6) 0.028(3) 0.005(5) 0.039(6)
  O4    0.039(4) 0.008(8) 0.012(6) 0.059(6) 0.010(7) 0.061(7)
  O5    0.100(9) -0.02(2) -0.09(2) 0.021(2) -0.003(9) 0.170(9)
  N1    0.050(5) 0. 0. 0.033(3) 0.004(7) 0.028(3)
  N2    0.034(3) .00(2) .000(4) 0.031(3) -0.005(4) 0.034(3)
_refine_ls_R_factor_all            0.045