#------------------------------------------------------------------------------
#$Date: 2011-09-28 15:24:46 +0100 (Wed, 28 Sep 2011) $
#$Revision: 26848 $
#$URL: svn://www.crystallography.net/cod/cif/2/00/26/2002671.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_2002671
_chemical_name_systematic          'Dicopper ytterbium tris(molybdat)'
_chemical_formula_structural       'Cu2 Yb (Mo O4)3'
_chemical_formula_sum              'Cu2 Mo3 O12 Yb'
_publ_section_title
;
Zur Kristallchemie eines neuen Oxomolybdats: Cu2 Yb Mo3 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                257
_journal_page_last                 260
_cell_length_a                     5.162(2)
_cell_length_b                     10.885(4)
_cell_length_c                     8.699(4)
_cell_angle_alpha                  90
_cell_angle_beta                   95.73(7)
_cell_angle_gamma                  90
_cell_volume                       486.3
_cell_formula_units_Z              2
_symmetry_space_group_name_H-M     'P 1 21/m 1'
_symmetry_Int_Tables_number        11
_symmetry_cell_setting             monoclinic
loop_
_symmetry_equiv_pos_as_xyz
  'x,y,z'
  '-x,1/2+y,-z'
  '-x,-y,-z'
  'x,1/2-y,z'
loop_
_atom_type_symbol
_atom_type_oxidation_number
  Yb3+   3.000
  Mo6+   6.000
  Cu2+   1.500
  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
  Yb1   Yb3+   2 e 0.300620(14) 0.25 0.955900(8) 1.  0 d
  Mo1   Mo6+   4 f -0.17974(2) 0.470120(9) 0.812260(11) 1.  0 d
  Mo2   Mo6+   2 e 0.30065(3) 0.75 0.61903(2) 1.  0 d
  Cu1   Cu2+   4 f 0.25470(3) 0.41265(2) 0.56115(2) 1.  0 d
  O1    O2-    4 f 0.0983(2) 0.38054(8) 0.76331(10) 1.  0 d
  O2    O2-    2 e 0.5451(3) 0.25 0.1915(2) 1.  0 d
  O3    O2-    4 f 0.3792(2) 0.48971(9) 0.35693(10) 1.  0 d
  O4    O2-    4 f -0.1002(2) 0.60521(8) 0.91902(11) 1.  0 d
  O5    O2-    4 f -0.3849(2) 0.37872(10) 0.90986(13) 1.  0 d
  O6    O2-    2 e 0.5316(3) 0.75 0.4767(2) 1.  0 d
  O7    O2-    4 f 0.0998(2) 0.61768(11) 0.58655(13) 1.  0 d
_refine_ls_R_factor_all            0.055
_cod_database_code 2002671