data_1001724
_chemical_name_systematic          'Barium diphosphate 32-tungstate'
_chemical_formula_structural       'Ba2 P8 W32 O112'
_chemical_formula_sum              'Ba2 O112 P8 W32'
_publ_section_title
;
Ba2 P8 W32 O112: Structural study in comparison with the K and Rb
diphosphate tungsten bronzes with hexagonal tunnels
;
loop_
_publ_author_name
  'Lamire, M'
  'Labbe, P'
  'Goreaud, M'
  'Raveau, B'
_journal_name_full                 'Journal of Solid State Chemistry'
_journal_coden_ASTM                JSSCBI
_journal_volume                    71
_journal_year                      1987
_journal_page_first                342
_journal_page_last                 348
_cell_length_a                     17.90999(200)
_cell_length_b                     7.480(2)
_cell_length_c                     17.06059(90)
_cell_angle_alpha                  90
_cell_angle_beta                   114.739(6)
_cell_angle_gamma                  90
_cell_volume                       2075.8
_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
  Ba2+   2.000
  W6+    5.625
  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
  Ba1   Ba2+   2 d 0.5 0.5 0.5 1.  0 d
  W1    W6+    8 j 0.25747(3) 0.2491(2) 0.35697(4) 1.  0 d
  W2    W6+    8 j 0.35709(4) 0.2477(3) 0.60271(4) 1.  0 d
  W3    W6+    8 j 0.14923(4) 0.2509(2) 0.61269(4) 1.  0 d
  W4    W6+    8 j 0.05191(4) 0.2505(2) 0.37058(5) 1.  0 d
  P1    P5+    8 j 0.4346(3) 0.2020(7) 0.3261(3) 1.  0 d
  O1    O2-    8 j 0.2605(8) 0.230(3) 0.6063(9) 1.  0 d
  O2    O2-    4 i 0.271(2) 0. 0.357(2) 1.  0 d
  O3    O2-    4 i 0.279(2) 0.5 0.383(2) 1.  0 d
  O4    O2-    4 i 0.055(3) 0.5 0.361(3) 1.  0 d
  O5    O2-    4 i 0.056(2) 0. 0.381(2) 1.  0 d
  O6    O2-    4 i 0.432(4) 0. 0.342(4) 1.  0 d
  O7    O2-    8 j 0.4791(8) 0.224(2) 0.1151(9) 1.  0 d
  O8    O2-    8 j 0.1638(8) 0.234(3) 0.3700(9) 1.  0 d
  O9    O2-    8 j 0.326(1) 0.228(3) 0.490(1) 1.  0 d
  O10   O2-    4 i 0.169(2) 0. 0.131(2) 1.  0 d
  O11   O2-    4 i 0.150(2) 0.5 0.110(2) 1.  0 d
  O12   O2-    4 i 0.362(2) 0.5 0.602(2) 1.  0 d
  O13   O2-    4 i 0.382(2) 0. 0.626(2) 1.  0 d
  O14   O2-    8 j 0.0525(8) 0.233(3) 0.1247(9) 1.  0 d
  O15   O2-    8 j 0.3772(9) 0.285(2) 0.362(1) 1.  0 d
  O16   O2-    8 j 0.2152(9) 0.277(2) 0.243(1) 1.  0 d
  O17   O2-    8 j 0.413(1) 0.216(3) 0.236(1) 1.  0 d
  O18   O2-    8 j 0.103(1) 0.281(2) 0.495(1) 1.  0 d
  O19   O2-    4 e 0. 0.25 0.25 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
  Ba1   0.071(3) 0. 0.022(2) 0.008(1) 0. 0.016(2)
  W1    0.0038(2) -0.0016(9) 0.0026(2) 0.0040(2) 0.0001(7) 0.0040(3)
  W2    0.0035(2) -0.001(1) 0.0021(2) 0.0099(3) -0.0013(8) 0.0029(3)
  W3    0.0054(2) -0.001(1) 0.0037(2) 0.0027(2) 0.0004(7) 0.0058(3)
  W4    0.0067(2) .000(1) 0.0048(2) 0.0023(2) .0000(8) 0.0076(3)
_refine_ls_R_factor_all            0.038