#------------------------------------------------------------------------------
#$Date: 2008-01-26 13:05:32 +0000 (Sat, 26 Jan 2008) $
#$Revision: 19 $
#$URL: svn://www.crystallography.net/cod/cif/2/2002784.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_2002784
_chemical_name_systematic          'Copper dimangnesium bis(vanadate)'
_chemical_formula_structural       'Cu Mg2 (V2 O8)'
_chemical_formula_sum              'Cu Mg2 O8 V2'
_publ_section_title
;
Zwei monokline Kupferoxovanadate des Magnesiums mit geordneter
Metallverteilung: m-Mg2 Cu V2 O8 und Mg Cu2 V2 O8. Ein Beitrag zur
Dimorphie von Mg2 Cu V2 O8
;
loop_
_publ_author_name
  'Mueller-Buschbaum, Hk'
  'Schrandt, O'
_journal_name_full
;
Zeitschrift fuer Naturforschung, Teil B. Anorganische Chemie,
Organische Chemie (42,1987-)
;
_journal_volume                    51
_journal_year                      1996
_journal_page_first                817
_journal_page_last                 821
_cell_length_a                     6.167(3)
_cell_length_b                     8.172(5)
_cell_length_c                     6.400(3)
_cell_angle_alpha                  90
_cell_angle_beta                   116.22(3)
_cell_angle_gamma                  90
_cell_volume                       289.4
_cell_formula_units_Z              2
_symmetry_space_group_name_H-M     'P 1 21/c 1'
_symmetry_Int_Tables_number        14
_symmetry_cell_setting             monoclinic
loop_
_symmetry_equiv_pos_as_xyz
  'x,y,z'
  '-x,1/2+y,1/2-z'
  '-x,-y,-z'
  'x,1/2-y,1/2+z'
loop_
_atom_type_symbol
_atom_type_oxidation_number
  Cu2+   2.000
  V5+    5.000
  Mg2+   2.000
  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+   2 d 0.5 0. 0.5 1.  0 d
  V1    V5+    4 e 0.1346(2) 0.87428(14) 0.7426(2) 1.  0 d
  Mg1   Mg2+   4 e 0.1184(3) 0.7499(2) 0.2314(3) 1.  0 d
  O1    O2-    4 e 0.0005(9) 0.2610(5) 0.5090(9) 1.  0 d
  O2    O2-    4 e 0.2414(8) 0.2695(5) -0.0007(8) 1.  0 d
  O3    O2-    4 e 0.0810(8) 0.0045(6) 0.2537(9) 1.  0 d
  O4    O2-    4 e 0.1465(8) 0.4952(6) 0.2714(8) 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
  Cu1   0.0110(4) -0.0005(4) 0.0077(4) 0.0024(4) -0.0014(4) 0.0125(5)
  V1    0.0068(3) -0.0007(3) 0.0028(3) 0.0029(3) -0.0004(3) 0.0045(3)
  Mg1   0.0234(8) -0.0007(6) 0.0116(7) 0.0185(7) -0.0006(6) 0.0233(8)
  O1    0.007(2) -0.0004(14) 0.0045(15) 0.0034(14) 0.0013(15) 0.011(2)
  O2    0.007(2) 0.0021(14) 0.0025(14) 0.009(2) 0.0009(13) 0.003(2)
  O3    0.012(2) .000(2) 0.0046(15) 0.0062(15) -0.0002(14) 0.008(2)
  O4    0.010(2) 0.0003(15) 0.0052(14) 0.0037(13) -0.0002(13) 0.007(2)
_refine_ls_R_factor_all            0.1517