#------------------------------------------------------------------------------
#$Date: 2014-07-11 17:04:56 +0100 (Fri, 11 Jul 2014) $
#$Revision: 120072 $
#$URL: svn://www.crystallography.net/cod/cif/2/00/23/2002348.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_2002348
_chemical_name_systematic          'Hexacopper(I) pentamolybdate(VI)'
_chemical_formula_structural       'Cu6 (Mo5 O18)'
_chemical_formula_sum              'Cu6 Mo5 O18'
_publ_section_title
;
Synthese und Kristallstruktur von Cu6 Mo5 O18
;
loop_
_publ_author_name
  'Koop, M'
  'Mueller-Buschbaum, HK'
_journal_name_full
;
Zeitschrift fuer Anorganische und Allgemeine Chemie
;
_journal_volume                    531
_journal_year                      1985
_journal_page_first                140
_journal_page_last                 146
_cell_length_a                     18.88399(1900)
_cell_length_b                     6.273(7)
_cell_length_c                     15.259(23)
_cell_angle_alpha                  90
_cell_angle_beta                   130.40(5)
_cell_angle_gamma                  90
_cell_volume                       1376.5
_cell_formula_units_Z              4
_symmetry_space_group_name_H-M     'C 1 2/c 1'
_symmetry_Int_Tables_number        15
_symmetry_cell_setting             monoclinic
loop_
_symmetry_equiv_pos_as_xyz
  'x,y,z'
  '-x,y,1/2-z'
  '-x,-y,-z'
  'x,-y,1/2+z'
  '1/2+x,1/2+y,z'
  '1/2-x,1/2+y,1/2-z'
  '1/2-x,1/2-y,-z'
  '1/2+x,1/2-y,1/2+z'
loop_
_atom_type_symbol
_atom_type_oxidation_number
  Cu1+   1.000
  Mo6+   6.000
  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
  Cu1   Cu1+   8 f 0.2143(1) 0.1201(2) 0.3453(1) 1.  0 d
  Cu2   Cu1+   8 f 0.4970(1) 0.1964(3) 0.5889(1) 1.  0 d
  Cu3   Cu1+   8 f 0.3885(1) 0.1477(2) 0.3507(1) 1.  0 d
  Mo1   Mo6+   8 f 0.339 0.0820(1) 0.0968(1) 1.  0 d
  Mo2   Mo6+   8 f 0.1587(1) 0.1358(1) 0.0875(1) 1.  0 d
  Mo3   Mo6+   4 e 0. 0.0677(1) 0.75 1.  0 d
  O1    O2-    8 f 0.2456(4) 0.1328(10) 0.2390(5) 1.  0 d
  O2    O2-    8 f 0.2556(4) 0.0745(9) 0.5908(5) 1.  0 d
  O3    O2-    8 f 0.0951(4) 0.1526(8) 0.9084(4) 1.  0 d
  O4    O2-    8 f 0.0925(4) 0.0937(10) 0.5572(5) 1.  0 d
  O5    O2-    8 f 0.4115(4) 0.1508(10) 0.9306(5) 1.  0 d
  O6    O2-    8 f 0.2594(3) 0.1638(8) 0.9301(4) 1.  0 d
  O7    O2-    8 f 0.0647(4) 0.1035(10) 0.2352(5) 1.  0 d
  O8    O2-    8 f 0.4008(4) 0.1068(10) 0.5905(5) 1.  0 d
  O9    O2-    8 f 0.4203(4) 0.1660(9) 0.2484(5) 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
  Cu1   0.0258(5) 0.0023(4) 0.0201(5) 0.0120(4) 0.0035(4) 0.0239(5)
  Cu2   0.0154(4) -0.0023(4) 0.0158(4) 0.0329(7) -0.0002(5) 0.0219(5)
  Cu3   0.0197(5) -0.0029(4) 0.0123(4) 0.0264(6) -0.0048(4) 0.0162(5)
  Mo1   0.0049(2) 0.0005(1) 0.0041(1) 0.0055(2) 0.0009(1) 0.0062(2)
  Mo2   0.0064(2) 0.0001(1) 0.0057(2) 0.0081(2) 0.0001(2) 0.0067(2)
  Mo3   0.0052(2) 0. 0.0030(2) 0.0071(3) 0. 0.0047(2)
_refine_ls_R_factor_all            0.07
_cod_database_code 2002348
_journal_paper_doi 10.1002/zaac.19855311219