data_1000138
_chemical_name_systematic          'Copper divanadate dihydroxide dihydrate'
_chemical_name_mineral             'Volborthite'
_chemical_compound_source          'synthetic'
_chemical_formula_structural       'Cu3 (V2 O7) (O H)2 (H2 O)2'
_chemical_formula_sum              'H6 Cu3 O11 V2'
_publ_section_title
;
Copper-containing minerals-I.Cu3 V2 O7 (O H)2 . 2(H2 O): the synthetic
homolog of volborthite; crystal structure determination from X-ray and
neutron data; structural correlations
;
loop_
_publ_author_name
  'Lafontaine, M A'
  'Le Bail, A'
  'Ferey, G'
_journal_name_full                 'Journal of Solid State Chemistry'
_journal_coden_ASTM                JSSCBI
_journal_volume                    85
_journal_year                      1990
_journal_page_first                220
_journal_page_last                 227
_cell_length_a                     10.607(5)
_cell_length_b                     5.864(4)
_cell_length_c                     7.214(6)
_cell_angle_alpha                  90
_cell_angle_beta                   94.88(4)
_cell_angle_gamma                  90
_cell_volume                       447.1
_cell_formula_units_Z              2
_exptl_crystal_density_meas        3.42
_symmetry_space_group_name_H-M     'C 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'
  '1/2+x,1/2+y,z'
  '1/2+x,1/2-y,z'
  '1/2-x,1/2-y,-z'
  '1/2-x,1/2+y,-z'
loop_
_atom_type_symbol
_atom_type_oxidation_number
  Cu2+   2.000
  V5+    5.000
  O2-   -2.000
  H1+    1.000
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
  Cu1   Cu2+   2 a 0. 0. 0. 1.  0 d
  Cu2   Cu2+   4 e 0.25 0.25 0. 1.  0 d
  V1    V5+    4 i 0.9959 0.5 0.2516 1.  0 d
  O1    O2-    2 d 0. 0.5 0.5 1.  0 d
  O2    O2-    4 i 0.3428(9) 0.5 0.1095(5) 1.  0 d
  O3    O2-    8 j 0.0756(7) 0.2635(12) 0.1864(10) 1.  0 d
  O4    O2-    4 i 0.1622(8) 0.5 0.8381(16) 1.  0 d
  O5    O2-    4 i 0.3223(12) 0.5 0.4894(18) 1.  2 d
  H1    H1+    4 i 0.3501(25) 0.5 0.2376(44) 1.  0 d
  H2    H1+    8 j 0.3536(23) 0.3714(33) 0.5639(29) 1.  0 d
_refine_ls_R_factor_all            0.093