#------------------------------------------------------------------------------
#$Date: 2010-01-30 15:59:17 +0200 (Sat, 30 Jan 2010) $
#$Revision: 966 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/1001331.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_1001331
_chemical_name_systematic
;
Caesium tungsten diphosphate oxide (1/8/4/12)
;
_chemical_formula_structural       'Cs W8 (P2 O7)4 O12'
_chemical_formula_sum              'Cs O40 P8 W8'
_publ_section_title
;
Cs P~8~ W~8~ O~40~: A diphosphate tungsten bronze with octagonal tunnels
;
loop_
_publ_author_name
  'Goreaud, M'
  'Labbe, P'
  'Raveau, B'
_journal_name_full                 'Journal of Solid State Chemistry'
_journal_coden_ASTM                JSSCBI
_journal_volume                    56
_journal_year                      1985
_journal_page_first                41
_journal_page_last                 48
_cell_length_a                     13.061(1)
_cell_length_b                     12.319(1)
_cell_length_c                     5.2960(5)
_cell_angle_alpha                  90
_cell_angle_beta                   90
_cell_angle_gamma                  90
_cell_volume                       852.1
_cell_formula_units_Z              1
_symmetry_space_group_name_H-M     'P c m n'
_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,1/2+y,-z'
  '1/2+x,-y,1/2-z'
  '-x,-y,-z'
  '1/2+x,1/2+y,1/2-z'
  'x,1/2-y,z'
  '1/2-x,y,1/2+z'
loop_
_atom_type_symbol
_atom_type_oxidation_number
  Cs1+   1.000
  W5+    4.875
  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
  Cs1   Cs1+   4 c 0.2982(3) 0.75 0.245(1) 0.25  0 d
  W1    W5+    8 d 0.15299(1) 0.10007(1) 0.25565(4) 1.  0 d
  P1    P5+    8 d 0.01997 0.62987(9) 0.2338(3) 1.  0 d
  O1    O2-    8 d 0.2600(3) 0.4189(3) 0.4855(8) 1.  0 d
  O2    O2-    8 d 0.0538(4) 0.3850(4) 0.552(1) 1.  0 d
  O3    O2-    8 d 0.0282(4) 0.3818(4) 0.0250(9) 1.  0 d
  O4    O2-    4 c 0.1684(3) 0.25 0.255(2) 1.  0 d
  O5    O2-    8 d 0.1155(3) 0.5616(3) 0.260(1) 1.  0 d
  O6    O2-    4 c 0.0654(4) 0.75 0.253(2) 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
  Cs1   0.0158(9) 0. 0.003(2) 0.124(5) 0. 0.026(1)
  W1    0.00340(4) -0.00021(4) -0.0002(1) 0.00316(4) 0.00008(9) 0.00336(5)
  P1    0.0045(3) 0.0007(3) 0.0003(4) 0.0038(3) 0.0010(4) 0.0045(5)
  O1    0.006(2) -0.0007(10) 0.002(1) 0.008(1) 0.001(1) 0.006(1)
  O2    0.011(2) -0.0002(13) -0.008(1) 0.012(2) 0.002(1) 0.014(2)
  O3    0.008(1) -0.0001(13) 0.004(1) 0.016(2) -0.002(1) 0.008(1)
  O4    0.008(1) 0. -0.003(3) 0.006(1) 0. .00(2)
  O5    0.007(1) 0.0021(8) 0.001(1) 0.006(1) 0.001(2) 0.011(1)
  O6    0.009(1) 0. -0.004(4) 0.005(1) 0. 0.014(2)
_refine_ls_R_factor_all            0.022
_cod_database_code 1001331