data_global
_amcsd_formula_title 'Ba2 O112 P8 W32'
loop_
_publ_author_name
'Lamire M'
'Labbe P'
'Goreaud M'
'Raveau B'
_journal_name_full 'Journal of Solid State Chemistry'
_journal_volume 71 
_journal_year 1987
_journal_page_first 342
_journal_page_last 348
_publ_section_title
;
 Ba2 P8 W32 O112: Structural study in comparison with the K and Rb
 diphosphate tungsten bronzes with hexagonal tunnels
 _cod_database_code 1001724
;
_database_code_amcsd 0013605
_chemical_formula_sum 'Ba W16 P4 O56'
_cell_length_a 17.90999
_cell_length_b 7.480
_cell_length_c 17.06059
_cell_angle_alpha 90
_cell_angle_beta 114.739
_cell_angle_gamma 90
_cell_volume 2075.792
_exptl_crystal_density_diffrn      6.558
_symmetry_space_group_name_H-M 'A 1 2/m 1'
loop_
_space_group_symop_operation_xyz
  'x,y,z'
  'x,1/2+y,1/2+z'
  '-x,y,-z'
  '-x,1/2+y,1/2-z'
  'x,-y,z'
  'x,1/2-y,1/2+z'
  '-x,-y,-z'
  '-x,1/2-y,1/2-z'
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
Ba1   0.50000   0.50000   0.50000
W1   0.25747   0.24910   0.35697
W2   0.35709   0.24770   0.60271
W3   0.14923   0.25090   0.61269
W4   0.05191   0.25050   0.37058
P1   0.43460   0.20200   0.32610
O1   0.26050   0.23000   0.60630
O2   0.27100   0.00000   0.35700
O3   0.27900   0.50000   0.38300
O4   0.05500   0.50000   0.36100
O5   0.05600   0.00000   0.38100
O6   0.43200   0.00000   0.34200
O7   0.47910   0.22400   0.11510
O8   0.16380   0.23400   0.37000
O9   0.32600   0.22800   0.49000
O10   0.16900   0.00000   0.13100
O11   0.15000   0.50000   0.11000
O12   0.36200   0.50000   0.60200
O13   0.38200   0.00000   0.62600
O14   0.05250   0.23300   0.12470
O15   0.37720   0.28500   0.36200
O16   0.21520   0.27700   0.24300
O17   0.41300   0.21600   0.23600
O18   0.10300   0.28100   0.49500
O19   0.00000   0.25000   0.25000
loop_
_atom_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_22
_atom_site_aniso_U_33
_atom_site_aniso_U_12
_atom_site_aniso_U_13
_atom_site_aniso_U_23
Ba1 0.07100 0.00800 0.01600 0.00000 0.02200 0.00000
W1 0.00380 0.00400 0.00400 -0.00160 0.00260 0.00010
W2 0.00350 0.00990 0.00290 -0.00100 0.00210 -0.00130
W3 0.00540 0.00270 0.00580 -0.00100 0.00370 0.00040
W4 0.00670 0.00230 0.00760 0.00000 0.00480 0.00000