#------------------------------------------------------------------------------
#$Date: 2008-01-26 13:05:32 +0000 (Sat, 26 Jan 2008) $
#$Revision: 19 $
#$URL: svn://www.crystallography.net/cod/cif/2/2002572.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_2002572
_chemical_name_systematic          'Copper magnesium divanadate (1.5/0.5/1)'
_chemical_formula_structural       '(Cu1.5 Mg0.5) (V2 O7)'
_chemical_formula_sum              'Cu1.5 Mg.5 O7 V2'
_publ_section_title
;
Magnesium in einer ungewoehnlichen tetragonal-pyramidalen Koordination:
zur Kenntnis von Cu(2-x) Mg(x) V2 O7 (x= 1/2 und 2/3)
;
loop_
_publ_author_name
  'Vogt, R'
  'Mueller-Buschbaum, Hk'
_journal_name_full                 'Journal of the Less-Common Metals'
_journal_volume                    170
_journal_year                      1991
_journal_page_first                309
_journal_page_last                 314
_cell_length_a                     7.6603(56)
_cell_length_b                     8.0887(80)
_cell_length_c                     10.1166(87)
_cell_angle_alpha                  90
_cell_angle_beta                   110.624(99)
_cell_angle_gamma                  90
_cell_volume                       586.7
_cell_formula_units_Z              4
_symmetry_space_group_name_H-M     'C 1 2/c 1'
_symmetry_Int_Tables_number        15
_symmetry_cell_setting             monoclinic
loop_
_symmetry_equiv_pos_as_xyz
  'x,y,z'
  '-x,y,1/2-z'
  '-x,-y,-z'
  'x,-y,1/2+z'
  '1/2+x,1/2+y,z'
  '1/2-x,1/2+y,1/2-z'
  '1/2-x,1/2-y,-z'
  '1/2+x,1/2-y,1/2+z'
loop_
_atom_type_symbol
_atom_type_oxidation_number
  Cu2+   2.000
  Mg2+   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+   8 f 0.1901(2) 0.0742(2) 0.4857(1) 0.75  0 d
  Mg1   Mg2+   8 f 0.1901(2) 0.0742(2) 0.4857(1) 0.25  0 d
  V1    V5+    8 f 0.2278(2) 0.7257(2) 0.2881(1) 1.  0 d
  O1    O2-    8 f 0.268(1) 0.754(1) 0.131(1) 1.  0 d
  O2    O2-    8 f 0.119(1) 0.088(1) 0.103(1) 1.  0 d
  O3    O2-    8 f 0.258(1) 0.405(1) 0.131(1) 1.  0 d
  O4    O2-    4 e 0.5 0.142(2) 0.25 1.  0 d
_refine_ls_R_factor_all            0.051