#------------------------------------------------------------------------------
#$Date: 2010-01-30 15:59:17 +0200 (Sat, 30 Jan 2010) $
#$Revision: 966 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/1001158.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_1001158
_chemical_name_systematic          'Octaphosphorus dodecatungsten 52-oxide'
_chemical_formula_structural       'P8 W12 O52'
_chemical_formula_sum              'O52 P8 W12'
_publ_section_title
;
P~8~ W~12~ O~52~: A Mixed-Valence Tungsten Oxide Built up from W O~6~
Octahedra and P~2~ O~7~ Groups
;
loop_
_publ_author_name
  'Domenges, B'
  'Goreaud, M'
  'Labbe, P'
  'Raveau, B'
_journal_name_full                 'Acta Crystallographica B (24,1968-38,1982)'
_journal_coden_ASTM                ACBCAR
_journal_volume                    38
_journal_year                      1982
_journal_page_first                1724
_journal_page_last                 1728
_cell_length_a                     11.9866(11)
_cell_length_b                     15.5500(15)
_cell_length_c                     5.3197(13)
_cell_angle_alpha                  90
_cell_angle_beta                   90
_cell_angle_gamma                  90
_cell_volume                       991.5
_cell_formula_units_Z              1
_symmetry_space_group_name_H-M     'P n a m'
_symmetry_Int_Tables_number        62
_symmetry_cell_setting             orthorhombic
loop_
_symmetry_equiv_pos_as_xyz
  'x,y,z'
  '1/2+x,1/2-y,1/2-z'
  '-x,-y,1/2+z'
  '1/2-x,1/2+y,-z'
  '-x,-y,-z'
  '1/2-x,1/2+y,1/2+z'
  'x,y,1/2-z'
  '1/2+x,1/2-y,z'
loop_
_atom_type_symbol
_atom_type_oxidation_number
  P5+    5.000
  W5+    5.330
  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
  P1    P5+    4 c 0.1997(4) 0.4382(3) 0.25 1.  0 d
  P2    P5+    4 c 0.0176(4) 0.6532(3) 0.75 1.  0 d
  W1    W5+    4 c 0.86810(6) 0.10185(5) 0.75 1.  0 d
  W2    W5+    4 c 0.08270(7) 0.13543(5) 0.25 1.  0 d
  W3    W5+    4 c 0.29710(6) 0.16244(5) 0.75 1.  0 d
  O1    O2-    4 c 0.3775(14) 0.5180(12) 0.75 1.  0 d
  O2    O2-    4 c 0.2169(16) 0.5334(12) 0.25 1.  0 d
  O3    O2-    4 c 0.0695(16) 0.4230(13) 0.25 1.  0 d
  O4    O2-    8 d 0.2456(11) 0.3984(8) 0.4849(28) 1.  0 d
  O5    O2-    8 d 0.4735(10) 0.3831(8) 0.5024(27) 1.  0 d
  O6    O2-    8 d 0.0842(11) 0.6387(8) 0.5107(26) 1.  0 d
  O7    O2-    8 d 0.3068(10) 0.6647(8) 0.4976(27) 1.  0 d
  O8    O2-    4 c 0.3355(15) 0.2735(11) 0.75 1.  0 d
  O9    O2-    4 c 0.0444(17) 0.2611(13) 0.25 1.  0 d
_refine_ls_R_factor_all            0.036
_cod_database_code 1001158