data_2002198
_chemical_name_systematic          'Copper vanadium oxide (4/2.2/9.4)'
_chemical_formula_structural       'Cu4 V2.15 O9.38'
_chemical_formula_sum              'Cu4 O9.38 V2.15'
_publ_section_title
;
Ueber ein neues Kupfervanadat Cu4 V2.15 O9.38
;
loop_
_publ_author_name
  'Christian, H P'
  'Mueller-Buschbaum, Hk'
_journal_name_full
;
Zeitschrift fuer Naturforschung, Teil B. Anorganische Chemie,
Organische Chemie (2,1947-32,1977)
;
_journal_volume                    30
_journal_year                      1975
_journal_page_first                175
_journal_page_last                 178
_cell_length_a                     15.021
_cell_length_b                     8.564
_cell_length_c                     6.055
_cell_angle_alpha                  90
_cell_angle_beta                   90
_cell_angle_gamma                  90
_cell_volume                       778.9
_cell_formula_units_Z              4
_symmetry_space_group_name_H-M     'P 21 21 21'
_symmetry_Int_Tables_number        19
_symmetry_cell_setting             orthorhombic
loop_
_symmetry_equiv_pos_as_xyz
  'x,y,z'
  '1/2-x,-y,1/2+z'
  '1/2+x,1/2-y,-z'
  '-x,1/2+y,1/2-z'
loop_
_atom_type_symbol
_atom_type_oxidation_number
  Cu2+   2.000
  V5+    5.000
  O2-   -2.000
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+   4 a 0.0343 0.355 0. 1.  0 d
  Cu2   Cu2+   4 a 0.3911 0.3675 0.2261 1.  0 d
  Cu3   Cu2+   4 a 0.3864 0.3692 0.7205 1.  0 d
  Cu4   Cu2+   4 a 0.3232 0.0853 -0.0223 1.  0 d
  V1    V5+    4 a 0.1701 0.3136 0.4631 1.  0 d
  V2    V5+    4 a 0.4053 0.0258 0.4757 1.  0 d
  V3    V5+    4 a 0.209 0.3669 -0.0592 0.15  0 d
  O1    O2-    4 a 0.023 0.13 0.001 0.938  0 d
  O2    O2-    4 a 0.312 0.313 -0.03 0.938  0 d
  O3    O2-    4 a 0.197 0.039 -0.026 0.938  0 d
  O4    O2-    4 a 0.13 0.401 0.222 0.938  0 d
  O5    O2-    4 a 0.424 0.139 0.231 0.938  0 d
  O6    O2-    4 a 0.126 0.409 0.701 0.938  0 d
  O7    O2-    4 a 0.42 0.142 0.71 0.938  0 d
  O8    O2-    4 a 0.137 0.124 0.476 0.938  0 d
  O9    O2-    4 a 0.28 0.326 0.469 0.938  0 d
  O10   O2-    4 a 0.466 0.418 0.469 0.938  0 d
_refine_ls_R_factor_all            0.078