#------------------------------------------------------------------------------
#$Date: 2008-01-26 13:05:32 +0000 (Sat, 26 Jan 2008) $
#$Revision: 19 $
#$URL: svn://www.crystallography.net/cod/cif/1/1001336.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_1001336
_chemical_name_systematic          'Phosphorus tungsten oxide (1/4/14)'
_chemical_formula_structural       'P W4 O14'
_chemical_formula_sum              'O14 P W4'
_publ_section_title
;
Monophosphate tungsten bronzes with pentagonal tunnels (P O~2~)~4~ (W
O~3~)~2m~: Structure of two even-m members P~4~ W~12~ O~44~ (m=6) and
P~4~ W~16~ O~56~ (m=8)
;
loop_
_publ_author_name
  'Labbe, P'
  'Goreaud, M'
  'Raveau, B'
_journal_name_full                 'Journal of Solid State Chemistry'
_journal_coden_ASTM                JSSCBI
_journal_volume                    61
_journal_year                      1986
_journal_page_first                324
_journal_page_last                 331
_cell_length_a                     5.2943(5)
_cell_length_b                     6.5534(4)
_cell_length_c                     29.700(4)
_cell_angle_alpha                  90
_cell_angle_beta                   90
_cell_angle_gamma                  90
_cell_volume                       1030.5
_cell_formula_units_Z              4
_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+    5.750
  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 0.2567(3) 0.4119(1) 0.02580(3) 1.  0 d
  W2    W6+    4 a 0.2601(3) 0.0696(1) 0.12794(2) 1.  0 d
  W3    W6+    4 a 0.7531(3) 0.7440(1) 0.07507(2) 1.  0 d
  W4    W6+    4 a 0.7548(3) 0.4097(1) 0.17830(2) 1.  0 d
  P1    P5+    4 a 0.734(1) 0.2163(6) 0.2866(1) 1.  0 d
  O1    O2-    4 a 0.256(5) 0.245(2) 0.0797(4) 1.  0 d
  O2    O2-    4 a 0.240(5) 0.075(2) 0.3708(5) 1.  0 d
  O3    O2-    4 a 0.241(5) 0.420(2) 0.4736(5) 1.  0 d
  O4    O2-    4 a 0.767(4) 0.280(2) 0.2378(4) 1.  0 d
  O5    O2-    4 a 0.754(7) 0.409(3) 0.3153(6) 1.  0 d
  O6    O2-    4 a 0.042(3) 0.225(3) -0.0038(6) 1.  0 d
  O7    O2-    4 a 0.480(3) 0.264(3) 0.1616(6) 1.  0 d
  O8    O2-    4 a -0.052(4) 0.074(3) 0.2995(7) 1.  0 d
  O9    O2-    4 a 0.456(3) 0.440(3) 0.3909(5) 1.  0 d
  O10   O2-    4 a 0.030(4) 0.056(3) 0.4519(6) 1.  0 d
  O11   O2-    4 a -0.026(4) 0.222(3) 0.1548(6) 1.  0 d
  O12   O2-    4 a 0.471(4) 0.118(3) 0.2914(7) 1.  0 d
  O13   O2-    4 a -0.041(3) 0.386(3) 0.3979(6) 1.  0 d
  O14   O2-    4 a 0.536(4) 0.108(3) 0.4442(6) 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
  W1    0.0106(2) 0.0007(5) -0.0005(5) 0.0088(2) 0.0024(2) 0.0067(2)
  W2    0.0071(3) 0.0018(4) .0000(4) 0.0060(2) 0.0017(2) 0.0062(2)
  W3    0.0097(2) 0.0008(6) .0000(6) 0.0080(2) 0.0024(2) 0.0063(2)
  W4    0.0057(2) 0.0004(5) 0.0001(4) 0.0047(2) 0.0004(2) 0.0038(2)
_refine_ls_R_factor_all            0.043