#------------------------------------------------------------------------------
#$Date: 2008-01-13 22:15:36 +0000 (Sun, 13 Jan 2008) $
#$Revision: 14 $
#$URL: svn://www.crystallography.net/cod/cif/2/2002681.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_2002681
_chemical_name_systematic
;
Silver copper vanadium molybdenum oxide (0.5/3/0.5/2.5/12)
;
_chemical_formula_structural       'Ag0.5 Cu3 (V0.5 Mo2.5 O12)'
_chemical_formula_sum              'Ag.5 Cu3 Mo2.5 O12 V.5'
_publ_section_title
;
Ein Silber-Kupfer-Oxovanadato-Oxomolybdat mit Silber in quadratisch-
planarer Koordination: Ag0.5 Cu3 V0.5 Mo2.5 O12
;
loop_
_publ_author_name
  'Szillat, H'
  'Mueller-Buschbaum, Hk'
_journal_name_full
;
Zeitschrift fuer Naturforschung, Teil B. Anorganische Chemie,
Organische Chemie (42,1987-)
;
_journal_volume                    50
_journal_year                      1995
_journal_page_first                879
_journal_page_last                 883
_cell_length_a                     6.7973(60)
_cell_length_b                     8.5751(70)
_cell_length_c                     9.897(6)
_cell_angle_alpha                  103.471(60)
_cell_angle_beta                   103.687(60)
_cell_angle_gamma                  101.476(60)
_cell_volume                       525.0
_cell_formula_units_Z              2
_symmetry_space_group_name_H-M     'P -1'
_symmetry_Int_Tables_number        2
_symmetry_cell_setting             triclinic
loop_
_symmetry_equiv_pos_as_xyz
  'x,y,z'
  '-x,-y,-z'
loop_
_atom_type_symbol
_atom_type_oxidation_number
  Mo6+   6.000
  V5+    5.000
  Cu2+   2.000
  Ag1+   1.000
  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
  Mo1   Mo6+   2 i 0.22937 0.66494 0.25672 1.  0 d
  Mo2   Mo6+   2 i 0.11191 0.09234 0.34119 0.5  0 d
  V1    V5+    2 i 0.11191 0.09234 0.34119 0.5  0 d
  Mo3   Mo6+   2 i 0.40586 0.72584 0.8838 1.  0 d
  Cu1   Cu2+   2 i -0.37955 0.05161 0.39334 1.  0 d
  Cu2   Cu2+   2 i 0.04762 0.20436 0.01289 1.  0 d
  Cu3   Cu2+   2 i 0.25098 0.26959 0.7686 1.  0 d
  Ag1   Ag1+   2 i 0.96491(70) 0.48538(70) 0.46885(60) 0.5  0 d
  O1    O2-    2 i 0.0863(9) 0.10542(90) 0.16053(90) 1.  0 d
  O2    O2-    2 i -0.83294(90) 0.28739(90) 0.44341(90) 1.  0 d
  O3    O2-    2 i 0.3382(9) 0.22454(90) -0.00051(90) 1.  0 d
  O4    O2-    2 i 0.3160(9) 0.50334(90) 0.80172(90) 1.  0 d
  O5    O2-    2 i 0.16864(90) 0.45775(90) 0.15862(90) 1.  0 d
  O6    O2-    2 i -0.01602(90) 0.25366(90) 0.82319(90) 1.  0 d
  O7    O2-    2 i -0.23475(90) 0.21362(90) 0.02292(90) 1.  0 d
  O8    O2-    2 i 0.47501(90) 0.75002(90) 0.25517(90) 1.  0 d
  O9    O2-    2 i 0.33726(90) 0.02072(90) 0.4124(9) 1.  0 d
  O10   O2-    2 i -0.13954(90) -0.01833(90) 0.35518(90) 1.  0 d
  O11   O2-    2 i 0.23231(90) 0.67993(90) 0.42871(90) 1.  0 d
  O12   O2-    2 i 0.40313(90) 0.82617(90) 0.74883(90) 1.  0 d
loop_
_atom_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_12
_atom_site_aniso_U_13
_atom_site_aniso_U_22
_atom_site_aniso_U_23
_atom_site_aniso_U_33
  Mo1   0.01171 0.00549 0.0052 0.01454 0.00682 0.01327
  Mo2   0.01311 0.00701 0.00412 0.01123 0.01189 0.01422
  V1    0.01311 0.00701 0.00412 0.01123 0.01189 0.01422
  Mo3   0.01626 0.00773 -0.00023 0.01908 -0.00161 0.01068
  Cu1   0.01466 0.00398 0.01014 0.02859 0.00381 0.01983
  Cu2   0.0106 0.00741 0.00363 0.01828 0.0127 0.01374
  Cu3   0.0147 0.00161 0.00474 0.02196 0.00017 0.01707
_refine_ls_R_factor_all            0.099