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#$Date: 2008-01-14 00:15:36 +0200 (Mon, 14 Jan 2008) $
#$Revision: 14 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/1008011.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_1008011
_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
;
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_space_group_name_H-M     'P n -3 m Z'
_symmetry_Int_Tables_number        224
_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 0.75821(4) 0.95680(3) 0.95680(3) 1.  0 d
  O1    O2-    8 e 0.82252(69) 0.82252(69) 0.82252(69) 1.  0 d
  O2    O2-   24 k 0.65617(47) 0.84383(47) 0.99326(67) 1.  0 d
  O3    O2-   24 k 0.87223(48) 0.87223(48) 0.02398(68) 1.  0 d
  O4    O2-   24 k 0.73311(48) 0.05452(48) 0.05452(69) 1.  0 d
  O5    O2-   24 h 0.75 0.15472(19) 0.25 0.5  2 d
  H1    H1+   48 l 0.74503 0.10148 0.191 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    0.0137(19) 0. 0. 0.0137(19) 0. 0.0137(19)
  W1    0.02(3) .000(2) .000(2) 0.017(2) -0.0058(3) 0.017(2)
  O1    0.018(31) -0.0013(35) -0.0013(35) 0.018(31) -0.0013(35) 0.018(31)
  O2    0.0163(26) -0.006(45) 0.0003(34) 0.0163(26) -0.0003(25) 0.0192(25)
  O3    0.0199(27) 0.0047(35) -0.0087(27) 0.0199(27) -0.0087(27) 0.0175(45)
  O4    0.0327(56) -0.0015(29) -0.0015(29) 0.0315(33) -0.0158(44) 0.0315(33)
  O5    0.12(257) 0. -0.0124(121) 0.0552(146) 0. 0.0371(134)
  H1    0.0708 0. 0. 0.0708 0. 0.0708
  H2    0.0552 0. 0. 0.0552 0. 0.0552
_refine_ls_R_factor_all            0.059