data_global
_chemical_name_mineral 'Volborthite'
loop_
_publ_author_name
'Yoshida H'
'Yamaura J'
'Isobe M'
'Nilsen G J'
'Hiroi Z'
_journal_name_full 'Nature Communications'
_journal_volume 3 
_journal_year 2012
_journal_page_first 8601
_journal_page_last 8605
_publ_section_title
;
 Orbital switching in a frustrated magnet
 T = 150 K
;
_database_code_amcsd 0019037
_chemical_compound_source 'Synthetic'
_chemical_formula_sum 'Cu3 V2 O11 H6'
_cell_length_a 10.6418
_cell_length_b 5.8485
_cell_length_c 14.4157
_cell_angle_alpha 90
_cell_angle_beta 95.443
_cell_angle_gamma 90
_cell_volume 893.167
_exptl_crystal_density_diffrn      3.529
_symmetry_space_group_name_H-M 'I 1 2/a 1'
loop_
_space_group_symop_operation_xyz
  'x,y,z'
  '1/2+x,1/2+y,1/2+z'
  '1/2-x,y,-z'
  '-x,1/2+y,1/2-z'
  '1/2+x,-y,z'
  '+x,1/2-y,1/2+z'
  '-x,-y,-z'
  '1/2-x,1/2-y,1/2-z'
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
Cu1   0.25000   0.25000   0.25000   0.00400
Cu2  -0.00323   0.49489   0.25143   0.00464
V   0.24661   0.72632   0.37680   0.00362
O1   0.25000   0.70180   0.50000   0.01000
O2   0.09314   0.24700   0.30893   0.00490
O31   0.32561  -0.04230   0.35102   0.00820
O32   0.32022   0.49180   0.33660   0.00700
O4   0.09137   0.74430   0.32496   0.00600
Wat5   0.42790   0.23780   0.51030   0.02590
H   0.10160   0.24470   0.37720   0.00760
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
Cu1 0.00334 0.00405 0.00611 -0.00049 0.00081 -0.00122
Cu2 0.00430 0.00285 0.00643 0.00041 -0.00127 -0.00017
V 0.00372 0.00388 0.00318 0.00005 -0.00002 -0.00006
O1 0.01280 0.01480 0.00460 0.00000 0.00010 0.00000
O2 0.00470 0.00470 0.00520 0.00010 0.00020 -0.00020
O31 0.00800 0.00670 0.00980 -0.00170 0.00000 0.00100
O32 0.00590 0.00650 0.00810 0.00030 0.00050 -0.00180
O4 0.00540 0.00550 0.00710 -0.00010 -0.00110 0.00010
Wat5 0.03050 0.03870 0.00810 0.00460 0.00010 0.00080