#------------------------------------------------------------------------------
#$Date: 2008-01-26 15:05:32 +0200 (Sat, 26 Jan 2008) $
#$Revision: 19 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/1001332.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_1001332
_chemical_name_systematic          'Neptunium(IV) 12-fluoride hydrate'
_chemical_formula_structural       'Np3 F12 H2 O'
_chemical_formula_sum              'H2 F12 Np3 O'
_publ_section_title
;
Nouvelle description du tetrafluorure de neptunium hydrate, Np~3~ F~12~
H~2~ O
;
loop_
_publ_author_name
  'Cousson, A'
  'Gasperin, M'
_journal_name_full                 'Acta Crystallographica C (39,1983-)'
_journal_coden_ASTM                ACSCEE
_journal_volume                    41
_journal_year                      1985
_journal_page_first                804
_journal_page_last                 805
_cell_length_a                     12.023(5)
_cell_length_b                     11.723(5)
_cell_length_c                     8.435(4)
_cell_angle_alpha                  90
_cell_angle_beta                   128.77(2)
_cell_angle_gamma                  90
_cell_volume                       926.9
_cell_formula_units_Z              4
_symmetry_space_group_name_H-M     'C 1 m 1'
_symmetry_Int_Tables_number        8
_symmetry_cell_setting             monoclinic
loop_
_symmetry_equiv_pos_as_xyz
  'x,y,z'
  'x,-y,z'
  '1/2+x,1/2+y,z'
  '1/2+x,1/2-y,z'
loop_
_atom_type_symbol
_atom_type_oxidation_number
  Np4+   4.000
  F1-   -1.000
  O2-   -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
  Np1   Np4+   2 a 0.1858 0. 0.337 1.  0 d
  Np2   Np4+   2 a 0.8141(3) 0. 0.6628(4) 1.  0 d
  Np3   Np4+   4 b 0.0534(3) 0.3277(1) 0.7845(4) 1.  0 d
  Np4   Np4+   4 b -0.0801(3) 0.6881(1) 0.1771(4) 1.  0 d
  F1    F1-    4 b 0.2599(32) 0.6748(20) 0.1118(44) 1.  0 d
  F2    F1-    4 b 0.2390(31) 0.6106(23) 0.7967(42) 1.  0 d
  F3    F1-    4 b 0.5369(38) 0.6474(24) 0.2615(57) 1.  0 d
  F4    F1-    4 b 0.4885(41) 0.8075(17) 0.9925(54) 1.  0 d
  F5    F1-    4 b 0.4877(42) 0.7641(17) 0.4868(59) 1.  0 d
  F6    F1-    4 b 0.2101(39) 0.8225(24) 0.8685(55) 1.  0 d
  F7    F1-    4 b 0.2599(32) 0.8855(24) 0.2148(42) 1.  0 d
  F8    F1-    4 b 0.9429(33) 0.8472(22) 0.7191(47) 1.  0 d
  F9    F1-    4 b 0.1408(30) 0.6170(23) 0.4113(43) 1.  0 d
  F10   F1-    4 b 0.3256(25) 0.8707(19) 0.5894(35) 1.  0 d
  F11   F1-    2 a 0.0048(42) 0. 0.9988(69) 1.  0 d
  F12   F1-    2 a 0.5740(41) 0. 0.9229(56) 1.  0 d
  F13   F1-    2 a 0.4019(44) 0. 0.1113(59) 1.  0 d
  F14   F1-    2 a 0.4703(53) 0. 0.5582(73) 1.  0 d
  O1    O2-    2 a 0.8434(65) 0. 0.4040(91) 1.  2 d
  O2    O2-    2 a 0.1307(74) 0. 0.5784(102) 1.  2 d
  H1    H1+    8 ? -1. -1. -1. 1.  0 dum
_refine_ls_R_factor_all            0.045