data_1008120
_chemical_name_systematic          'Sodium antimony trifluoride nitrate hydrate'
_chemical_formula_structural       'Na Sb F3 (N O3) (H2 O)'
_chemical_formula_sum              'H2 F3 N Na O4 Sb'
_publ_section_title
;
Structure cristalline de Na Sb F~3~ (N O~3~) (H~2~ O). Etude de la
liaison hydrogene O-H-X (X=Cl, Br, (N O~3~) )
;
loop_
_publ_author_name
  'Bourgault, M'
  'Ducourant, B'
  'Mascherpa=Corral, D'
  'Fourcade, R'
_journal_name_full                 'Journal of Fluorine Chemistry'
_journal_coden_ASTM                JFLCAR
_journal_volume                    17
_journal_year                      1981
_journal_page_first                305
_journal_page_last                 315
_cell_length_a                     18.18(1)
_cell_length_b                     11.505(7)
_cell_length_c                     5.660(3)
_cell_angle_alpha                  90
_cell_angle_beta                   90
_cell_angle_gamma                  90
_cell_volume                       1183.9
_cell_formula_units_Z              8
_exptl_crystal_density_meas        3.12
_symmetry_space_group_name_H-M     'P b c a'
_symmetry_Int_Tables_number        61
_symmetry_cell_setting             orthorhombic
loop_
_symmetry_equiv_pos_as_xyz
  'x,y,z'
  '1/2+x,1/2-y,-z'
  '-x,1/2+y,1/2-z'
  '1/2-x,-y,1/2+z'
  '-x,-y,-z'
  '1/2-x,1/2+y,z'
  'x,1/2-y,1/2+z'
  '1/2+x,y,1/2-z'
loop_
_atom_type_symbol
_atom_type_oxidation_number
  Sb3+   3.000
  Na1+   1.000
  F1-   -1.000
  O2-   -2.000
  N5+    5.000
  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
  Sb1   Sb3+   8 c 0.36646(3) 0.60123(4) 0.1620(1) 1.  0 d
  Na1   Na1+   8 c 0.4841(2) 0.1433(3) 0.8183(7) 1.  0 d
  F1    F1-    8 c 0.4460(3) 0.6931(5) 0.028(1) 1.  0 d
  F2    F1-    8 c 0.4074(3) 0.4699(5) 0.998(1) 1.  0 d
  F3    F1-    8 c 0.4387(4) 0.5519(5) 0.402(1) 1.  0 d
  O1    O2-    8 c 0.0886(4) 0.6999(6) 0.145(1) 1.  0 d
  O2    O2-    8 c 0.2266(5) 0.5698(7) 0.860(2) 1.  0 d
  O3    O2-    8 c 0.3284(4) 0.6484(7) 0.757(2) 1.  0 d
  O4    O2-    8 c 0.2321(4) 0.6853(8) 0.558(1) 1.  0 d
  N1    N5+    8 c 0.2614(5) 0.6337(7) 0.723(2) 1.  0 d
  H1    H1+    8 c -1. -1. -1. 2.  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
  Sb1   0.0085 -0.0005 -0.0103 0.0136 0.0004 0.0264
  Na1   0.0138 -0.0044 0.0041 0.0241 0.0023 0.0245
  F1    0.0109 -0.0213 0.0168 0.0264 -0.0051 0.0307
  F2    0.0152 0.0154 0.0008 0.0214 0.0259 0.0402
  F3    0.0167 -0.0059 -0.0183 0.0291 -0.0016 0.0284
  O1    0.0123 0.0034 0.0041 0.0294 0.0072 0.0273
  O2    0.021 0.0295 -0.0169 0.0278 0.0085 0.0379
  O3    0.0098 0.0084 -0.0077 0.0414 -0.0134 0.0393
  O4    0.0178 0.0032 0.0059 0.0433 -0.0246 0.0322
  N1    0.015 0.0058 0.0087 0.0195 -0.0038 0.0289
_refine_ls_R_factor_all            0.044