#------------------------------------------------------------------------------
#$Date: 2011-09-28 17:24:46 +0300 (Wed, 28 Sep 2011) $
#$Revision: 26848 $
#$URL: file:///home/coder/svn-repositories/cod/cif/2/00/27/2002765.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_2002765
_chemical_name_systematic
;
Copper manganese molybdenum oxide (2.9/0.8/3/12)
;
_chemical_formula_structural       '(Cu2.86 Mn0.8) Mo3 O12'
_chemical_formula_sum            'Cu2.86 Mn0.8 Mo3 O12'
_[local]_cod_chemical_formula_sum_orig 'Cu2.86 Mn.8 Mo3 O12'
_publ_section_title
;
Zur Kristallstruktur von (Cu, Mn)3.66 Mo3 O12
;
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                447
_journal_page_last                 449
_cell_length_a                     5.1541(9)
_cell_length_b                     10.7876(12)
_cell_length_c                     18.114(3)
_cell_angle_alpha                  90
_cell_angle_beta                   90
_cell_angle_gamma                  90
_cell_volume                       1007.1
_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
  Cu2+   1.530
  Mn2+   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 c 0.7276(1) 0.25 0.5572(1) 1.  0 d
  Mo2   Mo6+   8 d 0.7711(1) 0.4712(1) 0.3436(1) 1.  0 d
  Cu1   Cu2+   4 c 0.2345(4) 0.25 0.3005(1) 0.5  0 d
  Mn1   Mn2+   4 c 0.2700(4) 0.25 0.3155(1) 0.5  0 d
  Cu2   Cu2+   8 d 0.2516(1) 0.4189(1) 0.4707(1) 1.  0 d
  Cu3   Cu2+   4 c 0.3581(5) 0.25 0.7518(2) 0.36(3)  0 d
  Mn2   Mn2+   4 c 0.4483(6) 0.25 0.7496(2) 0.30(4)  0 d
  O1    O2-    8 d 0.8515(6) 0.6082(3) 0.2973(2) 1.  0 d
  O2    O2-    4 c 0.6429(9) 0.25 0.6498(3) 1.  0 d
  O3    O2-    8 d 0.5811(6) 0.5067(3) 0.4236(2) 1.  0 d
  O4    O2-    4 c 0.4524(8) 0.25 0.4961(3) 1.  0 d
  O5    O2-    8 d 0.9218(6) 0.1178(3) 0.5384(2) 1.  0 d
  O6    O2-    8 d 0.0521(6) 0.3863(3) 0.3727(2) 1.  0 d
  O7    O2-    8 d 0.5711(6) 0.3765(3) 0.2885(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   0.010(1) 0. .000(1) 0.011(1) 0. 0.013(1)
  Mo2   0.012(1) .000(1) 0.001(1) 0.013(1) 0.002(1) 0.014(1)
  Cu1   0.007(1) 0. -0.005(1) 0.009(1) 0. 0.008(1)
  Mn1   0.008(1) 0. .000(1) 0.010(1) 0. 0.018(1)
  Cu2   0.010(1) .000(1) -0.001(1) 0.024(1) 0.009(1) 0.017(1)
  Cu3   0.025(2) 0. 0.002(1) 0.011(1) 0. 0.018(1)
  Mn2   0.023(2) 0. 0.005(2) 0.015(1) 0. 0.018(2)
  O1    0.020(2) 0.001(2) 0.008(2) 0.020(2) .000(2) 0.024(2)
  O2    0.025(3) 0. 0.006(3) 0.013(2) 0. 0.023(3)
  O3    0.014(2) 0.003(1) 0.005(2) 0.017(2) 0.005(2) 0.026(2)
  O4    0.015(2) 0. -0.002(2) 0.017(2) 0. 0.026(3)
  O5    0.023(2) 0.002(2) 0.006(2) 0.0197(2) 0.004(2) 0.024(2)
  O6    0.022(2) 0.002(2) .000(2) 0.019(2) -0.002(2) 0.022(2)
  O7    0.018(2) 0.003(2) 0.003(2) 0.024(2) .000(2) 0.022(2)
_refine_ls_R_factor_all            0.1671
_cod_database_code 2002765