#------------------------------------------------------------------------------
#$Date: 2015-01-27 21:58:39 +0200 (Tue, 27 Jan 2015) $
#$Revision: 130149 $
#$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
loop_
_publ_author_name
'Koop, M'
'Mueller-Buschbaum, HK'
_publ_section_title
;
Synthese und Kristallstruktur von Cu6 Mo5 O18
;
_journal_name_full
;
Zeitschrift fuer Anorganische und Allgemeine Chemie
;
_journal_page_first              140
_journal_page_last               146
_journal_paper_doi               10.1002/zaac.19855311219
_journal_volume                  531
_journal_year                    1985
_chemical_formula_structural     'Cu6 (Mo5 O18)'
_chemical_formula_sum            'Cu6 Mo5 O18'
_chemical_name_systematic        'Hexacopper(I) pentamolybdate(VI)'
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_Int_Tables_number      15
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_cell_angle_alpha                90
_cell_angle_beta                 130.40(5)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   18.88399(1900)
_cell_length_b                   6.273(7)
_cell_length_c                   15.259(23)
_cell_volume                     1376.5
_refine_ls_R_factor_all          0.07
_cod_database_code               2002348
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_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_type_symbol
_atom_type_oxidation_number
Cu1+ 1.000
Mo6+ 6.000
O2- -2.000
