#------------------------------------------------------------------------------
#$Date: 2011-09-28 17:24:46 +0300 (Wed, 28 Sep 2011) $
#$Revision: 26848 $
#$URL: file:///home/coder/svn-repositories/cod/cif/2/00/27/2002747.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_2002747
_chemical_name_systematic          'Copper(I) ytterbium bis(molybdate)'
_chemical_formula_structural       'Cu Yb (Mo O4)2'
_chemical_formula_sum              'Cu Mo2 O8 Yb'
_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                     10.094(3)
_cell_length_b                     9.629(6)
_cell_length_c                     14.467(9)
_cell_angle_alpha                  90
_cell_angle_beta                   90
_cell_angle_gamma                  90
_cell_volume                       1406.1
_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
  Yb3+   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 0.22081(9) 0.00276(10) 0.44505(7) 1.  0 d
  Mo2   Mo6+   8 c 0.60537(9) 0.33215(11) 0.84651(8) 1.  0 d
  Yb1   Yb3+   8 c 0.46807(5) 0.22249(5) 0.60503(4) 1.  0 d
  Cu1   Cu1+   8 c 0.1831(2) 0.8112(2) 0.30453(12) 1.  0 d
  O1    O2-    8 c 0.3742(8) 0.0948(8) 0.0221(6) 1.  0 d
  O2    O2-    8 c 0.6178(8) 0.1024(8) 0.1249(6) 1.  0 d
  O3    O2-    8 c 0.9104(8) 0.0077(8) 0.8324(6) 1.  0 d
  O4    O2-    8 c 0.1778(7) 0.1075(8) 0.8738(5) 1.  0 d
  O5    O2-    8 c 0.0746(7) 0.2055(7) 0.0375(5) 1.  0 d
  O6    O2-    8 c 0.7354(8) 0.7771(8) 0.8207(6) 1.  0 d
  O7    O2-    8 c 0.5045(7) 0.7539(7) 0.2305(5) 1.  0 d
  O8    O2-    8 c 0.1724(8) 0.8859(8) 0.0051(6) 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   0.0077(3) -0.0004(4) -0.0009(4) 0.0058(4) 0.0001(4) 0.0068(4)
  Mo2   0.0079(4) 0.0019(4) -0.0011(4) 0.0092(4) -0.0012(4) 0.0089(5)
  Yb1   0.00710(14) -0.0008(2) -0.0004(3) 0.00608(15) -0.0010(3) 0.0072(2)
  Cu1   0.0152(7) -0.0034(7) -0.0033(7) 0.0279(9) -0.0091(8) 0.0186(8)
_refine_ls_R_factor_all            0.0629
_cod_database_code 2002747