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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/1/1001209.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_1001209
_chemical_name_systematic          'Phosphorus tungsten oxide (4/8/32)'
_chemical_formula_structural       'P4 W8 O32'
_chemical_formula_sum              'O32 P4 W8'
_publ_section_title
;
 P~4~ W~8~ O~32~: A mixed-valence tunnel structure built up of Re O~3~ -
type slabs connected through P O~4~ tetrahedra
;
loop_
_publ_author_name
  'Giroult, J P'
  'Goreaud, M'
  'Labbe, P H'
  'Raveau, B'
_journal_name_full                 'Acta Crystallographica B (24,1968-38,1982)'
_journal_coden_ASTM                ACBCAR
_journal_volume                    37
_journal_year                      1981
_journal_page_first                2139
_journal_page_last                 2142
_cell_length_a                     5.285(2)
_cell_length_b                     6.569(1)
_cell_length_c                     17.351(3)
_cell_angle_alpha                  90
_cell_angle_beta                   90
_cell_angle_gamma                  90
_cell_volume                       602.4
_cell_formula_units_Z              1
_symmetry_space_group_name_H-M     'P 21 21 21'
_symmetry_Int_Tables_number        19
_symmetry_cell_setting             orthorhombic
loop_
_symmetry_equiv_pos_as_xyz
  'x,y,z'
  '1/2-x,-y,1/2+z'
  '1/2+x,1/2-y,-z'
  '-x,1/2+y,1/2-z'
loop_
_atom_type_symbol
_atom_type_oxidation_number
  W6+    5.500
  P5+    5.000
  O2-   -2.000
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
  W1    W6+    4 a 0.2425(11) 0.4119(2) 0.04479(8) 1.  0 d
  W2    W6+    4 a 0.2560(9) 0.2478(2) 0.37239(7) 1.  0 d
  P1    P5+    4 a 0.235(3) 0.0524(11) 0.1870(4) 1.  0 d
  O1    O2-    4 a -0.033(7) 0.262(7) 0.007(2) 1.  0 d
  O2    O2-    4 a 0.243(15) 0.245(5) 0.1395(15) 1.  0 d
  O3    O2-    4 a 0.261(12) 0.117(4) 0.2710(14) 1.  0 d
  O4    O2-    4 a -0.015(6) 0.102(5) 0.4037(19) 1.  0 d
  O5    O2-    4 a 0.492(6) 0.062(5) 0.4111(19) 1.  0 d
  O6    O2-    4 a 0.553(6) 0.414(5) 0.3332(15) 1.  0 d
  O7    O2-    4 a 0.014(7) 0.444(5) 0.319(2) 1.  0 d
  O8    O2-    4 a 0.251(9) 0.408(5) 0.4678(17) 1.  0 d
_refine_ls_R_factor_all            0.058