data_1001804
_chemical_name_systematic
;
Molybdenum tungsten oxide phosphate(V) (1.04/0.96/3/2)
;
_chemical_formula_structural       '(Mo1.04 W0.96) O3 (P O4)2'
_chemical_formula_sum              'Mo1.04 O11 P2 W.96'
_publ_section_title
;
The molybdenotungsten monophosphate Mo W O3 (P O4)2 : an original three-
dimensional framework built up of "M P O8" chains (M = Mo, W)
;
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                    128
_journal_year                      1997
_journal_page_first                191
_journal_page_last                 196
_cell_length_a                     7.827(1)
_cell_length_b                     12.538(1)
_cell_length_c                     7.833(1)
_cell_angle_alpha                  90
_cell_angle_beta                   92.36(1)
_cell_angle_gamma                  90
_cell_volume                       768.0
_cell_formula_units_Z              4
_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
  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 f 0.14929(4) 0.49729(8) 0.69218(4) 0.55  0 d
  Mo1   Mo6+   4 f 0.14929(4) 0.49729(8) 0.69218(4) 0.45  0 d
  W2    W6+    2 e 0.3591(1) 0.25 0.2021(1) 0.47  0 d
  Mo2   Mo6+   2 e 0.3591(1) 0.25 0.2021(1) 0.53  0 d
  W3    W6+    2 e 0.3608(1) 0.75 0.1898(1) 0.35  0 d
  Mo3   Mo6+   2 e 0.3608(1) 0.75 0.1898(1) 0.65  0 d
  P1    P5+    4 f 0.2526(2) 0.4946(3) 0.1173(2) 1.  0 d
  P2    P5+    2 e 0.2494(3) 0.75 0.6037(3) 1.  0 d
  P3    P5+    2 e 0.0741(3) 0.25 0.8468(4) 1.  0 d
  O1    O2-    4 f 0.3309(6) 0.4761(5) 0.5881(7) 1.  0 d
  O2    O2-    2 c 0. 0.5 0.5 1.  0 d
  O3    O2-    4 f 0.1694(7) 0.6534(5) 0.6903(8) 1.  0 d
  O4    O2-    4 f 0.2622(5) 0.5050(8) 0.9228(6) 1.  0 d
  O5    O2-    4 f 0.1016(7) 0.3473(5) 0.7355(8) 1.  0 d
  O6    O2-    4 f -0.0767(6) 0.5311(5) 0.8295(7) 1.  0 d
  O7    O2-    2 e 0.2080(9) 0.25 -0.005(1) 1.  0 d
  O8    O2-    4 f 0.3761(6) 0.4034(5) 0.1754(8) 1.  0 d
  O9    O2-    2 e 0.204(1) 0.25 0.346(1) 1.  0 d
  O10   O2-    2 e 0.5662(9) 0.25 0.017(1) 1.  0 d
  O11   O2-    2 e 0.555(1) 0.25 0.356(1) 1.  0 d
  O12   O2-    2 e 0.1011(9) 0.75 0.077(1) 1.  0 d
  O13   O2-    4 f 0.3254(8) 0.5949(5) 0.2039(8) 1.  0 d
  O14   O2-    2 e 0.220(1) 0.75 0.413(1) 1.  0 d
  O15   O2-    2 e 0.548(1) 0.75 0.308(1) 1.  0 d
_refine_ls_R_factor_all            0.027