#------------------------------------------------------------------------------
#$Date: 2011-09-28 15:24:46 +0100 (Wed, 28 Sep 2011) $
#$Revision: 26848 $
#$URL: svn://www.crystallography.net/cod/cif/2/00/26/2002632.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_2002632
_chemical_name_systematic
;
Copper(I) lutetium ditungsten oxide - $-beta
;
_chemical_formula_structural       'Cu Lu W2 O8'
_chemical_formula_sum              'Cu Lu O8 W2'
_publ_section_title
;
Ein Beitrag zur Kristallstruktur von $-beta-Cu Tm W2 O8 und $-beta-Cu
Lu W2 O8
;
loop_
_publ_author_name
  'Mueller-Buschbaum, Hk'
  'Gressling, T'
_journal_name_full                 'Journal of Alloys Compd.'
_journal_volume                    201
_journal_year                      1993
_journal_page_first                267
_journal_page_last                 270
_cell_length_a                     9.9095(28)
_cell_length_b                     5.8214(13)
_cell_length_c                     5.0075(13)
_cell_angle_alpha                  90
_cell_angle_beta                   92.955(19)
_cell_angle_gamma                  90
_cell_volume                       288.5
_cell_formula_units_Z              2
_symmetry_space_group_name_H-M     'P 1 2/n 1'
_symmetry_Int_Tables_number        13
_symmetry_cell_setting             monoclinic
loop_
_symmetry_equiv_pos_as_xyz
  'x,y,z'
  '-x,-y,-z'
  '1/2-x,y,1/2-z'
  '1/2+x,-y,1/2+z'
loop_
_atom_type_symbol
_atom_type_oxidation_number
  Cu1+   1.000
  W6+    6.000
  Lu3+   3.000
  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+   2 f 0.25 0.2781(7) 0.75 1.  0 d
  W1    W6+    4 g 0.0136(1) 0.1798(1) 0.2506(1) 1.  0 d
  Lu1   Lu3+   2 e 0.25 0.6932(2) 0.25 1.  0 d
  O1    O2-    4 g 0.889(1) 0.367(2) 0.101(2) 1.  0 d
  O2    O2-    4 g 0.407(1) 0.891(2) 0.059(2) 1.  0 d
  O3    O2-    4 g 0.889(1) 0.914(2) 0.031(2) 1.  0 d
  O4    O2-    4 g 0.369(1) 0.379(2) 0.103(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
  Cu1   0.0234(15) 0. 0.0017(12) 0.0346(21) 0. 0.0248(15)
  W1    0.0122(2) -0.0007(2) 0.0019(2) 0.0108(2) -0.0003(3) 0.0135(2)
  Lu1   0.0130(4) 0. 0.0035(3) 0.0139(4) 0. 0.0200(4)
  O1    0.0214(51) 0.0028(46) -0.0021(40) 0.0204(59) 0.0038(47) 0.0178(52)
  O2    0.0164(43) -0.0011(36) 0.0042(34) 0.0091(43) 0.0004(36) 0.0129(44)
  O3    0.0187(47) -0.0065(43) 0.0037(37) 0.0192(55) -0.0064(44) 0.0162(50)
  O4    0.0163(45) .0000(39) 0.0036(35) 0.0152(50) -0.0011(41) 0.0155(48)
_refine_ls_R_factor_all            0.038
_cod_database_code 2002632