#------------------------------------------------------------------------------
#$Date: 2010-01-30 13:59:17 +0000 (Sat, 30 Jan 2010) $
#$Revision: 966 $
#$URL: svn://www.crystallography.net/cod/cif/2/2002669.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_2002669
_chemical_name_systematic          'Copper cobalt trimolybdate (1.75/2/1)'
_chemical_formula_structural       'Cu1.75 Co2 (Mo3 O12)'
_chemical_formula_sum              'Co2 Cu1.75 Mo3 O12'
_publ_section_title
;
Zur Kenntnis des Oxocuprats (Cu, Co)3.75 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                707
_journal_page_last                 711
_cell_length_a                     5.0921(10)
_cell_length_b                     10.6243(30)
_cell_length_c                     17.8044(40)
_cell_angle_alpha                  90
_cell_angle_beta                   90
_cell_angle_gamma                  90
_cell_volume                       963.2
_cell_formula_units_Z              4
_symmetry_space_group_name_H-M     'P n m a'
_symmetry_Int_Tables_number        62
_symmetry_cell_setting             orthorhombic
loop_
_symmetry_equiv_pos_as_xyz
  'x,y,z'
  '1/2+x,1/2-y,1/2-z'
  '-x,1/2+y,-z'
  '1/2-x,-y,1/2+z'
  '-x,-y,-z'
  '1/2-x,1/2+y,1/2+z'
  'x,1/2-y,z'
  '1/2+x,y,1/2-z'
loop_
_atom_type_symbol
_atom_type_oxidation_number
  Mo6+   6.000
  Cu1+   1.000
  Co2+   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
  Mo1   Mo6+   8 d 0.77604 0.47415 0.34428 1.  0 d
  Mo2   Mo6+   4 c 0.72135 0.25 0.55726 1.  0 d
  Cu1   Cu1+   4 c 0.26574 0.25 0.31213 1.  0 d
  Co1   Co2+   8 d 0.25311 0.42254 0.47192 1.  0 d
  Cu2   Cu1+   4 c 0.39253 0.25 0.75192 0.75  0 d
  O1    O2-    8 d 0.08932 0.99213 0.07559 1.  0 d
  O2    O2-    8 d 0.63789 0.11146 0.79505 1.  0 d
  O3    O2-    8 d 0.43332 0.11722 0.96217 1.  0 d
  O4    O2-    8 d 0.92637 0.88268 0.78798 1.  0 d
  O5    O2-    4 c 0.95813 0.25 0.00412 1.  0 d
  O6    O2-    4 c 0.14221 0.25 0.85105 1.  0 d
  O7    O2-    8 d 0.44646 0.89088 0.87523 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   0.01603 -0.00113 0.00327 0.00929 0.00528 0.0179
  Mo2   0.00828 0. 0.00188 0.01083 0. 0.01245
  Cu1   0.0242 0. 0.01746 0.0177 0. 0.0487
  Co1   0.01596 -0.00129 -0.00195 0.02997 0.01847 0.02827
  Cu2   0.05837 0. -0.00558 0.01287 0. 0.01842
_refine_ls_R_factor_all            0.109
_cod_database_code 2002669