#------------------------------------------------------------------------------
#$Date: 2008-01-14 00:15:36 +0200 (Mon, 14 Jan 2008) $
#$Revision: 14 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/1001252.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_1001252
_chemical_name_systematic
;
Potassium phosphorus tungsten oxide (1.4/4/14/50)
;
_chemical_formula_structural       'K1.4 P4 W14 O50'
_chemical_formula_sum              'K1.4 O50 P4 W14'
_publ_section_title
;
K~1.4~ P~4~ W~14~ O~50~: An Odd-m Member (m=7) of the Monophosphate
Tungsten Bronze Series K~x~ P~4~ O~8~ (W O~3~)~2m~
;
loop_
_publ_author_name
  'Domenges, B'
  'Goreaud, M'
  'Labbe, P'
  'Raveau, B'
_journal_name_full                 'Journal of Solid State Chemistry'
_journal_coden_ASTM                JSSCBI
_journal_volume                    50
_journal_year                      1983
_journal_page_first                173
_journal_page_last                 179
_cell_length_a                     6.660(2)
_cell_length_b                     5.3483(3)
_cell_length_c                     27.06(5)
_cell_angle_alpha                  90
_cell_angle_beta                   97.20(2)
_cell_angle_gamma                  90
_cell_volume                       956.3
_cell_formula_units_Z              1
_symmetry_space_group_name_H-M     'A 1 2/m 1'
_symmetry_Int_Tables_number        12
_symmetry_cell_setting             monoclinic
loop_
_symmetry_equiv_pos_as_xyz
  'x,y,z'
  '-x,y,-z'
  '-x,-y,-z'
  'x,-y,z'
  'x,1/2+y,1/2+z'
  '-x,1/2+y,1/2-z'
  '-x,1/2-y,1/2-z'
  'x,1/2-y,1/2+z'
loop_
_atom_type_symbol
_atom_type_oxidation_number
  K1+    1.000
  P4+    4.000
  W6+    5.900
  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
  K1    K1+    4 i 0.363(1) 0. 0.2498(3) 0.35(2)  0 d
  P1    P4+    4 i 0.1970(4) 0.5 0.2928(1) 1.  0 d
  W1    W6+    2 a 0. 0. 0. 1.  0 d
  W2    W6+    4 i 0.70062(7) 0.5 0.05464(2) 1.  0 d
  W3    W6+    4 i 0.40226(7) 0. 0.11184(2) 1.  0 d
  W4    W6+    4 i 0.09390(7) 0.5 0.16777(2) 1.  0 d
  O1    O2-    2 d 0.5 0.5 0. 1.  0 d
  O2    O2-    8 j 0.846(1) 0.249(2) 0.0278(3) 1.  0 d
  O3    O2-    4 i 0.197(2) 0. 0.0602(4) 1.  0 d
  O4    O2-    8 j 0.546(1) 0.253(1) 0.0885(3) 1.  0 d
  O5    O2-    4 i 0.906(1) 0.5 0.1137(4) 1.  0 d
  O6    O2-    8 j 0.250(1) 0.253(2) 0.1488(3) 1.  0 d
  O7    O2-    4 i 0.592(2) 0. 0.1767(4) 1.  0 d
  O8    O2-    8 j 0.920(1) 0.238(2) 0.1977(3) 1.  0 d
  O9    O2-    4 i 0.237(1) 0.5 0.2383(3) 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    0.0039(2) 0. -0.0012(2) 0.0030(2) 0. 0.0050(2)
  W2    0.0038(1) 0. -0.00128(9) 0.0029(2) 0. 0.0043(2)
  W3    0.0036(2) 0. -0.00119(9) 0.0027(2) 0. 0.0037(2)
  W4    0.0041(1) 0. -0.00137(9) 0.0027(2) 0. 0.0032(1)
_refine_ls_R_factor_all            0.036