#------------------------------------------------------------------------------
#$Date: 2010-01-30 15:59:17 +0200 (Sat, 30 Jan 2010) $
#$Revision: 966 $
#$URL: file:///home/coder/svn-repositories/cod/cif/2/2002746.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_2002746
_chemical_name_systematic          'Copper(I) dysprosium bis(molybdate)'
_chemical_formula_structural       'Cu Dy (Mo O4)2'
_chemical_formula_sum              'Cu Dy Mo2 O8'
_publ_section_title
;
Zur Kristallchemie von Cu Dy Mo2 O8 und Cu Yb Mo2 O8
;
loop_
_publ_author_name
  'Mueller-Buschbaum, Hk'
  'Gallinat, S'
_journal_name_full
;
Zeitschrift fuer Naturforschung, Teil B. Anorganische Chemie,
Organische Chemie (42,1987-)
;
_journal_volume                    51
_journal_year                      1996
_journal_page_first                240
_journal_page_last                 244
_cell_length_a                     10.1951(13)
_cell_length_b                     9.7210(15)
_cell_length_c                     14.563(3)
_cell_angle_alpha                  90
_cell_angle_beta                   90
_cell_angle_gamma                  90
_cell_volume                       1443.3
_cell_formula_units_Z              8
_symmetry_space_group_name_H-M     'P b c a'
_symmetry_Int_Tables_number        61
_symmetry_cell_setting             orthorhombic
loop_
_symmetry_equiv_pos_as_xyz
  'x,y,z'
  '1/2+x,1/2-y,-z'
  '-x,1/2+y,1/2-z'
  '1/2-x,-y,1/2+z'
  '-x,-y,-z'
  '1/2-x,1/2+y,z'
  'x,1/2-y,1/2+z'
  '1/2+x,y,1/2-z'
loop_
_atom_type_symbol
_atom_type_oxidation_number
  Mo6+   6.000
  Dy3+   3.000
  Cu1+   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+   8 c 0.221530(11) 0.002190(13) 0.444190(9) 1.  0 d
  Mo2   Mo6+   8 c 0.605250(11) 0.330520(14) 0.846750(9) 1.  0 d
  Dy1   Dy3+   8 c 0.467580(6) 0.223040(7) 0.605030(5) 1.  0 d
  Cu1   Cu1+   8 c 0.18302(2) 0.80968(2) 0.305810(14) 1.  0 d
  O1    O2-    8 c 0.36764(11) 0.09237(10) 0.02171(8) 1.  0 d
  O2    O2-    8 c 0.6181(1) 0.10047(10) 0.12333(7) 1.  0 d
  O3    O2-    8 c 0.90962(10) 0.00876(10) 0.83309(8) 1.  0 d
  O4    O2-    8 c 0.17800(9) 0.10851(10) 0.87343(6) 1.  0 d
  O5    O2-    8 c 0.07366(10) 0.21123(12) 0.03976(8) 1.  0 d
  O6    O2-    8 c 0.73385(10) 0.77919(11) 0.81894(7) 1.  0 d
  O7    O2-    8 c 0.50789(9) 0.75641(10) 0.22867(7) 1.  0 d
  O8    O2-    8 c 0.17107(11) 0.88857(11) 0.00149(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
  Mo1   0.01029(4) -0.00043(5) -0.00070(5) 0.01052(4) 0.00024(5) 0.01195(5)
  Mo2   0.00967(4) 0.00104(5) 0.00042(5) 0.01377(5) -0.00175(5) 0.01168(5)
  Dy1   0.00924(2) -0.00080(3) -0.00028(3) 0.01036(2) 0.00044(3) 0.01149(2)
  Cu1   0.01475(8) -0.00279(9) -0.00069(8) 0.03377(11) -0.00928(9) 0.02139(10)
  O1    0.0304(6) 0.0016(5) -0.0025(5) 0.0137(5) 0.0009(5) 0.0224(6)
  O2    0.0170(4) 0.0067(4) -0.0067(4) 0.0171(5) 0.0021(4) 0.0176(6)
  O3    0.0245(5) -0.0017(5) .0000(5) 0.0105(4) 0.0054(5) 0.0241(6)
  O4    0.0148(4) 0.0055(4) 0.0102(4) 0.0180(5) 0.0027(4) 0.0115(5)
  O5    0.0229(5) 0.0030(6) 0.0009(5) 0.0387(7) 0.0040(6) 0.0208(6)
  O6    0.0136(4) 0.0036(5) -0.0031(4) 0.0290(5) -0.0039(5) 0.0184(5)
  O7    0.0169(5) .0000(4) -0.0044(4) 0.0259(5) 0.0056(4) 0.0133(5)
  O8    0.0340(6) 0.0036(5) 0.0035(6) 0.0208(6) 0.0081(5) 0.0235(6)
_refine_ls_R_factor_all            0.045
_cod_database_code 2002746