#------------------------------------------------------------------------------
#$Date: 2009-11-18 16:56:34 +0200 (Wed, 18 Nov 2009) $
#$Revision: 858 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/1001715.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_1001715
_chemical_name_systematic
;
Sodium molybdenum tungsten oxide phosphate (0.75/1.17/0.83/3/2)
;
_chemical_formula_structural       'Na0.75 (Mo1.17 W0.83 O3) (P O4)2'
_chemical_formula_sum            'Mo1.17 Na0.75 O11 P2 W0.83'
_[local]_cod_chemical_formula_sum_orig 'Mo1.17 Na.75 O11 P2 W.83'
_publ_section_title
;
A mixed-valent molybdenotungsten monophosphate with a tunnel structure
: Nax (Mo, W)2 O3 (P O4)2
;
loop_
_publ_author_name
  'Leclaire, A'
  'Borel, M M'
  'Chardon, J'
  'Raveau, B'
_journal_name_full                 'Journal of Solid State Chemistry'
_journal_coden_ASTM                JSSCBI
_journal_volume                    120
_journal_year                      1995
_journal_page_first                353
_journal_page_last                 357
_cell_length_a                     7.200(1)
_cell_length_b                     6.369(1)
_cell_length_c                     9.123(1)
_cell_angle_alpha                  90
_cell_angle_beta                   106.29(1)
_cell_angle_gamma                  90
_cell_volume                       401.6
_cell_formula_units_Z              2
_symmetry_space_group_name_H-M     'P 1 21/m 1'
_symmetry_Int_Tables_number        11
_symmetry_cell_setting             monoclinic
loop_
_symmetry_equiv_pos_as_xyz
  'x,y,z'
  '-x,1/2+y,-z'
  '-x,-y,-z'
  'x,1/2-y,z'
loop_
_atom_type_symbol
_atom_type_oxidation_number
  W6+    6.000
  Mo6+   6.000
  Mo5+   5.000
  P5+    5.000
  Na1+   1.000
  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+    2 e 0.1099(1) 0.25 0.20000(9) 0.58  0 d
  Mo1   Mo6+   2 e 0.1099(1) 0.25 0.20000(9) 0.42  0 d
  W2    W6+    2 e 0.3115(1) 0.25 0.6345(1) 0.25  0 d
  Mo2   Mo5+   2 e 0.3115(1) 0.25 0.6345(1) 0.75  0 d
  P1    P5+    2 e 0.4117(5) 0.75 0.6106(4) 1.  0 d
  P2    P5+    2 e 0.0167(5) 0.75 0.1738(4) 1.  0 d
  Na1   Na1+   4 f 0.481(5) 0.594(5) 0.959(4) 0.1875  0 d
  Na2   Na1+   4 f 0.391(5) 0.496(5) 0.018(4) 0.1875  0 d
  O1    O2-    2 e 0.864(1) 0.25 0.128(1) 1.  0 d
  O2    O2-    2 e 0.132(1) 0.25 0.394(1) 1.  0 d
  O3    O2-    4 f 0.149(1) 0.556(1) 0.184(1) 1.  0 d
  O4    O2-    2 e 0.144(1) 0.25 -0.026(1) 1.  0 d
  O5    O2-    2 e 0.419(1) 0.25 0.247(1) 1.  0 d
  O6    O2-    2 e 0.454(2) 0.25 0.816(1) 1.  0 d
  O7    O2-    2 e 0.067(1) 0.25 0.690(1) 1.  0 d
  O8    O2-    4 f 0.283(1) 0.557(1) 0.607(1) 1.  0 d
  O9    O2-    2 e 0.523(1) 0.25 0.535(1) 1.  0 d
_refine_ls_R_factor_all            0.046