#------------------------------------------------------------------------------
#$Date: 2010-01-30 15:59:17 +0200 (Sat, 30 Jan 2010) $
#$Revision: 966 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/1008010.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_1008010
_chemical_name_systematic          'Aquaoxonium dodecatungstophosphate'
_chemical_formula_structural       '(H5 O2)3 P W12 O40'
_chemical_formula_sum              'H15 O46 P W12'
_publ_section_title
;
Dodecatungstophosphoric acid hexahydrate, (H~5~ O~2~)~3~ (P W~12~
O~40~), the true structure of Keggin's 'pentahydrate' from single
crystal X-ray and neutron diffraction data
;
_space_group_IT_number           224
_symmetry_space_group_name_Hall  '-P 4bc 2bc 3'
_symmetry_space_group_name_H-M   'P n -3 m :2'
_[local]_cod_cif_authors_sg_H-M  'P n -3 m Z'
loop_
_publ_author_name
  'Brown, G M'
  'Noe-Spirlet, M R'
  'Busing, W R'
  'Levy, H A'
_journal_name_full                 'Acta Crystallographica B (24,1968-38,1982)'
_journal_coden_ASTM                ACBCAR
_journal_volume                    33
_journal_year                      1977
_journal_page_first                1038
_journal_page_last                 1046
_cell_length_a                     12.506(5)
_cell_length_b                     12.506(5)
_cell_length_c                     12.506(5)
_cell_angle_alpha                  90
_cell_angle_beta                   90
_cell_angle_gamma                  90
_cell_volume                       1955.9
_cell_formula_units_Z              2
_exptl_crystal_density_meas        5.53
_symmetry_cell_setting             cubic
loop_
_symmetry_equiv_pos_as_xyz
  'x,y,z'
  'x,1/2-y,1/2-z'
  '1/2-x,y,1/2-z'
  '1/2-x,1/2-y,z'
  'x,z,y'
  'x,1/2-z,1/2-y'
  '1/2-x,z,1/2-y'
  '1/2-x,1/2-z,y'
  'y,z,x'
  '1/2-y,1/2-z,x'
  'y,1/2-z,1/2-x'
  '1/2-y,z,1/2-x'
  'z,y,x'
  '1/2-z,1/2-y,x'
  'z,1/2-y,1/2-x'
  '1/2-z,y,1/2-x'
  'z,x,y'
  '1/2-z,x,1/2-y'
  '1/2-z,1/2-x,y'
  'z,1/2-x,1/2-y'
  'y,x,z'
  '1/2-y,x,1/2-z'
  '1/2-y,1/2-x,z'
  'y,1/2-x,1/2-z'
  '-x,-y,-z'
  '-x,1/2+y,1/2+z'
  '1/2+x,-y,1/2+z'
  '1/2+x,1/2+y,-z'
  '-x,-z,-y'
  '-x,1/2+z,1/2+y'
  '1/2+x,-z,1/2+y'
  '1/2+x,1/2+z,-y'
  '-y,-z,-x'
  '1/2+y,1/2+z,-x'
  '-y,1/2+z,1/2+x'
  '1/2+y,-z,1/2+x'
  '-z,-y,-x'
  '1/2+z,1/2+y,-x'
  '-z,1/2+y,1/2+x'
  '1/2+z,-y,1/2+x'
  '-z,-x,-y'
  '1/2+z,-x,1/2+y'
  '1/2+z,1/2+x,-y'
  '-z,1/2+x,1/2+y'
  '-y,-x,-z'
  '1/2+y,-x,1/2+z'
  '1/2+y,1/2+x,-z'
  '-y,1/2+x,1/2+z'
loop_
_atom_type_symbol
_atom_type_oxidation_number
  P5+    5.000
  W6+    6.000
  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
  P1    P5+    2 a 0.75 0.75 0.75 1.  0 d
  W1    W6+   24 k 0.75822(7) 0.95688(4) 0.95688(4) 1.  0 d
  O1    O2-    8 e 0.82273(5) 0.82273(5) 0.82273(5) 1.  0 d
  O2    O2-   24 k 0.65683(4) 0.84317 0.99316(6) 1.  0 d
  O3    O2-   24 k 0.87155(4) 0.87155(4) 0.02447(6) 1.  0 d
  O4    O2-   24 k 0.73276(8) 0.05441(5) 0.05441(5) 1.  0 d
  O5    O2-   24 h 0.75 0.15248(19) 0.25 0.5  0 d
  H1    H1+   48 l 0.74525(24) 0.11259(25) 0.18288(23) 0.5  0 d
  H2    H1+    6 d 0.75 0.25 0.25 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
  P1    0.0115(4) 0. 0. 0.0115(4) 0. 0.0115(4)
  W1    0.0207(3) -0.0002(2) -0.0002(2) 0.0173(2) -0.0058(3) 0.0173(2)
  O1    0.0155(2) -0.001(2) -0.001(2) 0.0155(2) -0.001(2) 0.0155(2)
  O2    0.0228(2) -0.0023(2) 0.0009(2) 0.0228(2) -0.0009(2) 0.0189(3)
  O3    0.0249(2) 0.0004(2) -0.0036(2) 0.0249(2) -0.0036(2) 0.0178(3)
  O4    0.0375(4) 0.0013(2) 0.0013(2) 0.0285(2) -0.0149(3) 0.0285(2)
  O5    0.0844(17) 0. -0.0008(9) 0.0337(9) 0. 0.0232(9)
  H1    0.0678(17) 0.0014(11) 0.001(1) 0.0511(15) -0.0081(11) 0.0385(11)
  H2    0.0449(18) 0. 0. 0.0442(11) 0. 0.0442(11)
_refine_ls_R_factor_all            0.046
_cod_database_code 1008010