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
;
 T = 323 K
;
_database_code_amcsd 0019038
_chemical_compound_source 'Synthetic'
_chemical_formula_sum 'Cu3 V2 O11 H6'
_cell_length_a 10.657
_cell_length_b 5.887
_cell_length_c 7.228
_cell_angle_alpha 90
_cell_angle_beta 95.035
_cell_angle_gamma 90
_cell_volume 451.719
_exptl_crystal_density_diffrn      3.489
_symmetry_space_group_name_H-M 'C 1 2/m 1'
loop_
_space_group_symop_operation_xyz
  'x,y,z'
  '1/2+x,1/2+y,z'
  'x,-y,z'
  '1/2+x,1/2-y,z'
  '-x,y,-z'
  '1/2-x,1/2+y,-z'
  '-x,-y,-z'
  '1/2-x,1/2-y,-z'
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
Cu1   0.00000   0.00000   0.00000   0.01230
Cu2   0.25000   0.25000   0.00000   0.01265
V  -0.00337   0.50000   0.25375   0.01680
O1   0.00000   0.50000   0.50000   0.04300
O2   0.34220   0.50000   0.11680   0.01120
O3   0.07230   0.26990   0.18660   0.02960
O4   0.34160   0.00000   0.15240   0.01480
Wat5   0.17580   0.00000   0.52050   0.05250
H   0.35000   0.50000   0.25290   0.01340
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 0.01140 0.00760 0.01850 0.00000 0.00370 0.00000
Cu2 0.01270 0.00540 0.01950 -0.00080 -0.00080 0.00010
V 0.01130 0.02700 0.01220 0.00000 0.00230 0.00000
O1 0.02000 0.09900 0.01000 0.00000 0.00400 0.00000
O2 0.01250 0.00280 0.01860 0.00000 0.00240 0.00000
O3 0.01970 0.03260 0.03720 0.00570 0.00690 0.01720
O4 0.01640 0.00780 0.02000 0.00000 0.00090 0.00000
Wat5 0.07200 0.06400 0.02200 0.00000 0.00400 0.00000