#------------------------------------------------------------------------------
#$Date: 2010-01-30 15:59:17 +0200 (Sat, 30 Jan 2010) $
#$Revision: 966 $
#$URL: file:///home/coder/svn-repositories/cod/cif/2/2002744.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_2002744
_chemical_name_systematic          'Copper iron molybdate (1.82/1.82/3)'
_chemical_formula_structural       'Cu1.815 Fe1.815 (Mo O4)3'
_chemical_formula_sum              'Cu1.815 Fe1.815 Mo3 O12'
_publ_section_title
;
Synthese und Kristallstruktur von (Cu, Fe)3,63 Mo3 O12. Ein Oxometallat
mit eindimensional flaechenverknuepften Oktaederketten.
;
loop_
_publ_author_name
  'Sedello, O'
  'Mueller-Buschbaum, Hk'
_journal_name_full
;
Zeitschrift fuer Naturforschung, Teil B. Anorganische Chemie,
Organische Chemie (42,1987-)
;
_journal_volume                    51
_journal_year                      1996
_journal_page_first                90
_journal_page_last                 94
_cell_length_a                     5.0952(8)
_cell_length_b                     10.637(2)
_cell_length_c                     17.881(3)
_cell_angle_alpha                  90
_cell_angle_beta                   90
_cell_angle_gamma                  90
_cell_volume                       969.1
_cell_formula_units_Z              4
_symmetry_space_group_name_H-M     'P 21 21 21'
_symmetry_Int_Tables_number        19
_symmetry_cell_setting             orthorhombic
loop_
_symmetry_equiv_pos_as_xyz
  'x,y,z'
  '1/2-x,-y,1/2+z'
  '1/2+x,1/2-y,-z'
  '-x,1/2+y,1/2-z'
loop_
_atom_type_symbol
_atom_type_oxidation_number
  Mo6+   6.000
  Cu1+   1.000
  Fe2+   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+   4 a 0.2302(1) 0.0138(1) 0.6033(1) 1.  0 d
  Mo2   Mo6+   4 a 0.2228(1) 0.4655(1) 0.5843(1) 1.  0 d
  Mo3   Mo6+   4 a 0.2737(1) 0.2334(1) 0.8098(1) 1.  0 d
  Cu1   Cu1+   4 a 0.2679(1) 0.7387(1) 0.9376(1) 0.5  0 d
  Cu2   Cu1+   4 a 0.2599(1) 0.8770(1) 0.7929(1) 0.5  0 d
  Cu3   Cu1+   4 a 0.2520(1) 0.5492(1) 0.7682(1) 0.5  0 d
  Cu4   Cu1+   4 a 0.3947(1) 0.7498(1) 0.4997(1) 0.315(2)  0 d
  Fe1   Fe2+   4 a 0.2679(1) 0.7387(1) 0.9376(1) 0.5  0 d
  Fe2   Fe2+   4 a 0.2599(1) 0.8770(1) 0.7929(1) 0.5  0 d
  Fe3   Fe2+   4 a 0.2520(1) 0.5492(1) 0.7682(1) 0.5  0 d
  Fe4   Fe2+   4 a 0.3947(1) 0.7498(1) 0.4997(1) 0.315(2)  0 d
  O1    O2-    4 a 0.0532(5) 0.8723(3) 0.8885(2) 1.  0 d
  O2    O2-    4 a 0.3572(5) 0.2420(3) 0.9053(2) 1.  0 d
  O3    O2-    4 a 0.1466(6) 0.8786(3) 0.5490(2) 1.  0 d
  O4    O2-    4 a 0.4228(6) 0.4914(3) 0.6676(2) 1.  0 d
  O5    O2-    4 a 0.1397(7) 0.6121(3) 0.5424(2) 1.  0 d
  O6    O2-    4 a 0.4496(6) 0.7189(3) 0.7520(2) 1.  0 d
  O7    O2-    4 a 0.9471(7) 0.0955(3) 0.6404(2) 1.  0 d
  O8    O2-    4 a 0.4269(7) 0.1187(3) 0.5528(2) 1.  0 d
  O9    O2-    4 a 0.9336(6) 0.6012(3) 0.7021(2) 1.  0 d
  O10   O2-    4 a 0.4239(6) 0.9632(3) 0.6808(2) 1.  0 d
  O11   O2-    4 a 0.0838(6) 0.3638(2) 0.7814(2) 1.  0 d
  O12   O2-    4 a 0.4292(7) 0.3781(3) 0.5245(2) 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   0.011(1) -0.002(1) 0.001(1) 0.013(1) -0.002(1) 0.013(1)
  Mo2   0.012(1) -0.001(1) -0.001(1) 0.012(1) 0.001(1) 0.012(1)
  Mo3   0.010(1) 0.001(1) .000(1) 0.012(1) .000(1) 0.010(1)
  Cu1   0.021(1) 0.003(1) -0.006(1) 0.021(1) 0.009(1) 0.037(1)
  Cu2   0.014(1) -0.003(1) 0.004(1) 0.050(1) -0.023(1) 0.026(1)
  Cu3   0.019(1) .000(1) .000(1) 0.021(1) 0.004(1) 0.019(1)
  Cu4   0.035(1) 0.003(1) 0.002(1) 0.011(1) 0.001(1) 0.010(1)
  Fe1   0.021(1) 0.003(1) -0.006(1) 0.021(1) 0.009(1) 0.037(1)
  Fe2   0.014(1) -0.003(1) 0.004(1) 0.050(1) -0.023(1) 0.026(1)
  Fe3   0.019(1) .000(1) .000(1) 0.021(1) 0.004(1) 0.019(1)
  Fe4   0.035(1) 0.003(1) 0.002(1) 0.011(1) 0.001(1) 0.010(1)
  O1    0.014(1) 0.007(1) 0.001(1) 0.015(1) 0.010(1) 0.023(1)
  O2    0.028(1) -0.004(1) -0.002(1) 0.013(1) -0.002(1) 0.016(1)
  O3    0.022(1) -0.005(1) 0.002(1) 0.017(1) -0.002(1) 0.013(1)
  O4    0.018(1) 0.005(1) 0.003(1) 0.026(1) .000(1) 0.020(1)
  O5    0.046(1) -0.001(1) 0.002(1) 0.017(1) -0.001(1) 0.019(1)
  O6    0.012(1) -0.006(1) 0.005(1) 0.014(1) 0.004(1) 0.024(1)
  O7    0.029(1) 0.003(1) 0.003(1) 0.019(1) 0.008(1) 0.016(1)
  O8    0.022(1) -0.007(1) -0.003(1) 0.028(1) 0.005(1) 0.023(1)
  O9    0.020(1) .000(1) -0.001(1) 0.017(1) 0.007(1) 0.018(1)
  O10   0.012(1) -0.004(1) -0.003(1) 0.024(1) -0.003(1) 0.018(1)
  O11   0.016(1) 0.004(1) -0.003(1) 0.014(1) .000(1) 0.015(1)
  O12   0.022(1) 0.003(1) -0.002(1) 0.028(1) -0.015(1) 0.024(1)
_refine_ls_R_factor_all            0.121
_cod_database_code 2002744