#------------------------------------------------------------------------------
#$Date: 2012-02-28 14:14:52 +0200 (Tue, 28 Feb 2012) $
#$Revision: 35911 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/00/04/1000444.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_1000444
_chemical_name_systematic
;
Potassium triytterbium decafluoride hydrate - $-delta
;
_chemical_formula_structural       'K (Yb3 F10) (H2 O)'
_chemical_formula_sum            'F10 H2 K O Yb3'
_[local]_cod_chemical_formula_sum_orig 'H2 F10 K O Yb3'
_publ_section_title
;
"Chimie douce" synthesis and ab initio structure determination of (H3
O) Yb3 F10 . (H2 O) : a diamond type stacking of U O A8
;
_space_group_IT_number           227
_symmetry_space_group_name_Hall  '-F 4vw 2vw 3'
_symmetry_space_group_name_H-M   'F d -3 m :2'
_[local]_cod_cif_authors_sg_H-M  'F d -3 m Z'
loop_
_publ_author_name
  'Maguer, J-J'
  'Crosnier-Lopez, M P'
  'Courbion, G'
_journal_name_full                 'Journal of Solid State Chemistry'
_journal_coden_ASTM                JSSCBI
_journal_volume                    128
_journal_year                      1997
_journal_page_first                42
_journal_page_last                 51
_cell_length_a                     15.326(1)
_cell_length_b                     15.326(1)
_cell_length_c                     15.326(1)
_cell_angle_alpha                  90
_cell_angle_beta                   90
_cell_angle_gamma                  90
_cell_volume                       3599.9
_cell_formula_units_Z              16
_symmetry_cell_setting             cubic
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'
  'y,z,x'
  '1/4-y,1/4-z,x'
  'y,1/4-z,1/4-x'
  '1/4-y,z,1/4-x'
  'z,x,y'
  '1/4-z,x,1/4-y'
  '1/4-z,1/4-x,y'
  'z,1/4-x,1/4-y'
  'x,z,y'
  'x,1/4-z,1/4-y'
  '1/4-x,1/4-z,y'
  '1/4-x,z,1/4-y'
  'y,x,z'
  '1/4-y,x,1/4-z'
  'y,1/4-x,1/4-z'
  '1/4-y,1/4-x,z'
  'z,y,x'
  '1/4-z,1/4-y,x'
  '1/4-z,y,1/4-x'
  'z,1/4-y,1/4-x'
  '-x,-y,-z'
  '-x,3/4+y,3/4+z'
  '3/4+x,-y,3/4+z'
  '3/4+x,3/4+y,-z'
  '-y,-z,-x'
  '3/4+y,3/4+z,-x'
  '-y,3/4+z,3/4+x'
  '3/4+y,-z,3/4+x'
  '-z,-x,-y'
  '3/4+z,-x,3/4+y'
  '3/4+z,3/4+x,-y'
  '-z,3/4+x,3/4+y'
  '-x,-z,-y'
  '-x,3/4+z,3/4+y'
  '3/4+x,3/4+z,-y'
  '3/4+x,-z,3/4+y'
  '-y,-x,-z'
  '3/4+y,-x,3/4+z'
  '-y,3/4+x,3/4+z'
  '3/4+y,3/4+x,-z'
  '-z,-y,-x'
  '3/4+z,3/4+y,-x'
  '3/4+z,-y,3/4+x'
  '-z,3/4+y,3/4+x'
  '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'
  'y,1/2+z,1/2+x'
  '1/2+y,z,1/2+x'
  '1/2+y,1/2+z,x'
  '1/4-y,3/4-z,1/2+x'
  '3/4-y,1/4-z,1/2+x'
  '3/4-y,3/4-z,x'
  'y,3/4-z,3/4-x'
  '1/2+y,1/4-z,3/4-x'
  '1/2+y,3/4-z,1/4-x'
  '1/4-y,1/2+z,3/4-x'
  '3/4-y,z,3/4-x'
  '3/4-y,1/2+z,1/4-x'
  'z,1/2+x,1/2+y'
  '1/2+z,x,1/2+y'
  '1/2+z,1/2+x,y'
  '1/4-z,1/2+x,3/4-y'
  '3/4-z,x,3/4-y'
  '3/4-z,1/2+x,1/4-y'
  '1/4-z,3/4-x,1/2+y'
  '3/4-z,1/4-x,1/2+y'
  '3/4-z,3/4-x,y'
  'z,3/4-x,3/4-y'
  '1/2+z,1/4-x,3/4-y'
  '1/2+z,3/4-x,1/4-y'
  'x,1/2+z,1/2+y'
  '1/2+x,z,1/2+y'
  '1/2+x,1/2+z,y'
  'x,3/4-z,3/4-y'
  '1/2+x,1/4-z,3/4-y'
  '1/2+x,3/4-z,1/4-y'
  '1/4-x,3/4-z,1/2+y'
  '3/4-x,1/4-z,1/2+y'
  '3/4-x,3/4-z,y'
  '1/4-x,1/2+z,3/4-y'
  '3/4-x,z,3/4-y'
  '3/4-x,1/2+z,1/4-y'
  'y,1/2+x,1/2+z'
  '1/2+y,x,1/2+z'
  '1/2+y,1/2+x,z'
  '1/4-y,1/2+x,3/4-z'
  '3/4-y,x,3/4-z'
  '3/4-y,1/2+x,1/4-z'
  'y,3/4-x,3/4-z'
  '1/2+y,1/4-x,3/4-z'
  '1/2+y,3/4-x,1/4-z'
  '1/4-y,3/4-x,1/2+z'
  '3/4-y,1/4-x,1/2+z'
  '3/4-y,3/4-x,z'
  'z,1/2+y,1/2+x'
  '1/2+z,y,1/2+x'
  '1/2+z,1/2+y,x'
  '1/4-z,3/4-y,1/2+x'
  '3/4-z,1/4-y,1/2+x'
  '3/4-z,3/4-y,x'
  '1/4-z,1/2+y,3/4-x'
  '3/4-z,y,3/4-x'
  '3/4-z,1/2+y,1/4-x'
  'z,3/4-y,3/4-x'
  '1/2+z,1/4-y,3/4-x'
  '1/2+z,3/4-y,1/4-x'
  '-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'
  '-y,1/2-z,1/2-x'
  '1/2-y,-z,1/2-x'
  '1/2-y,1/2-z,-x'
  '3/4+y,1/4+z,1/2-x'
  '1/4+y,3/4+z,1/2-x'
  '1/4+y,1/4+z,-x'
  '-y,1/4+z,1/4+x'
  '1/2-y,3/4+z,1/4+x'
  '1/2-y,1/4+z,3/4+x'
  '3/4+y,1/2-z,1/4+x'
  '1/4+y,-z,1/4+x'
  '1/4+y,1/2-z,3/4+x'
  '-z,1/2-x,1/2-y'
  '1/2-z,-x,1/2-y'
  '1/2-z,1/2-x,-y'
  '3/4+z,1/2-x,1/4+y'
  '1/4+z,-x,1/4+y'
  '1/4+z,1/2-x,3/4+y'
  '3/4+z,1/4+x,1/2-y'
  '1/4+z,3/4+x,1/2-y'
  '1/4+z,1/4+x,-y'
  '-z,1/4+x,1/4+y'
  '1/2-z,3/4+x,1/4+y'
  '1/2-z,1/4+x,3/4+y'
  '-x,1/2-z,1/2-y'
  '1/2-x,-z,1/2-y'
  '1/2-x,1/2-z,-y'
  '-x,1/4+z,1/4+y'
  '1/2-x,3/4+z,1/4+y'
  '1/2-x,1/4+z,3/4+y'
  '3/4+x,1/4+z,1/2-y'
  '1/4+x,3/4+z,1/2-y'
  '1/4+x,1/4+z,-y'
  '3/4+x,1/2-z,1/4+y'
  '1/4+x,-z,1/4+y'
  '1/4+x,1/2-z,3/4+y'
  '-y,1/2-x,1/2-z'
  '1/2-y,-x,1/2-z'
  '1/2-y,1/2-x,-z'
  '3/4+y,1/2-x,1/4+z'
  '1/4+y,-x,1/4+z'
  '1/4+y,1/2-x,3/4+z'
  '-y,1/4+x,1/4+z'
  '1/2-y,3/4+x,1/4+z'
  '1/2-y,1/4+x,3/4+z'
  '3/4+y,1/4+x,1/2-z'
  '1/4+y,3/4+x,1/2-z'
  '1/4+y,1/4+x,-z'
  '-z,1/2-y,1/2-x'
  '1/2-z,-y,1/2-x'
  '1/2-z,1/2-y,-x'
  '3/4+z,1/4+y,1/2-x'
  '1/4+z,3/4+y,1/2-x'
  '1/4+z,1/4+y,-x'
  '3/4+z,1/2-y,1/4+x'
  '1/4+z,-y,1/4+x'
  '1/4+z,1/2-y,3/4+x'
  '-z,1/4+y,1/4+x'
  '1/2-z,3/4+y,1/4+x'
  '1/2-z,1/4+y,3/4+x'
loop_
_atom_type_symbol
_atom_type_oxidation_number
  Yb3+   3.000
  F1-   -1.000
  K1+    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
  Yb1   Yb3+  48 f 0.375 0.375 0.0530(1) 1.  0 d
  F1    F1-   96 h 0. 0.8761(3) 0.1239(3) 1.  0 d
  F2    F1-   32 e 0.2131(3) 0.2131(3) 0.2131(3) 1.  0 d
  F3    F1-   32 e 0.0524(3) 0.0524(3) 0.0524(3) 1.  0 d
  K1    K1+   16 d 0.5 0.5 0.5 1.  0 d
  O2    O2-   48 f 0.375 0.375 0.251(2) 0.3333  0 d
  H1    H1+  192 i -1. -1. -1. 0.1667  0 dum
_refine_ls_R_factor_all            0.061
_cod_database_code 1000444