data_global
_amcsd_formula_title 'Ba2 O9 V3'
loop_
_publ_author_name
'Dhaussy A'
'Abraham F'
'Mentre O'
'Steinfink H'
_journal_name_full 'Journal of Solid State Chemistry'
_journal_volume 126 
_journal_year 1996
_journal_page_first 328
_journal_page_last 335
_publ_section_title
;
 Crystal structure and characterization of Ba2 V3 O9: a vanadyl(IV)
 vanadate containing rutile-like chains of V O6 octahedra
 _cod_database_code 1004116
;
_database_code_amcsd 0013901
_chemical_formula_sum 'Ba2 V3 O9'
_cell_length_a 9.302
_cell_length_b 5.969
_cell_length_c 8.118
_cell_angle_alpha 90
_cell_angle_beta 113.96
_cell_angle_gamma 90
_cell_volume 411.900
_exptl_crystal_density_diffrn      4.608
_symmetry_space_group_name_H-M 'P 1 21/m 1'
loop_
_space_group_symop_operation_xyz
  'x,y,z'
  'x,1/2-y,z'
  '-x,1/2+y,-z'
  '-x,-y,-z'
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Ba1   0.58821   0.25000   0.19377   1.00000
Ba2   0.76547   0.25000   0.78224   1.00000
V1   0.32357   0.25000   0.52905   1.00000
V2   0.18540   0.25000   0.92363   1.00000
V3   0.98928   0.03453   0.47520   0.50000
O1   0.30470   0.02360  -0.00830   1.00000
O2   0.20880   0.00500   0.49180   1.00000
O3   0.42280   0.25000   0.39910   1.00000
O4   0.06810   0.25000   0.03100   1.00000
O5   0.45370   0.25000   0.74350   1.00000
O6   0.92830   0.25000   0.32860   1.00000
O7   0.06180   0.25000   0.67900   1.00000
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 0.00810 0.00990 0.00960 0.00000 0.00370 0.00000
Ba2 0.01530 0.02090 0.01390 0.00000 0.00980 0.00000
V1 0.00700 0.00600 0.00970 0.00000 0.00430 0.00000
V2 0.00740 0.00870 0.00640 0.00000 0.00180 0.00000
V3 0.00640 0.00540 0.00780 -0.00130 0.00210 -0.00110
O1 0.01670 0.00880 0.01170 0.00190 0.00260 0.00170
O2 0.00740 0.00810 0.01800 -0.00090 0.00510 -0.00100
O3 0.03480 0.02760 0.03110 0.00000 0.02780 0.00000
O4 0.01710 0.05660 0.01540 0.00000 0.01100 0.00000
O5 0.01020 0.01660 0.01550 0.00000 -0.00140 0.00000
O6 0.00900 0.01250 0.01070 0.00000 0.00360 0.00000
O7 0.01160 0.00760 0.00770 0.00000 0.00160 0.00000