#------------------------------------------------------------------------------
#$Date: 2011-09-28 15:24:46 +0100 (Wed, 28 Sep 2011) $
#$Revision: 26848 $
#$URL: svn://www.crystallography.net/cod/cif/2/00/26/2002631.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_2002631
_chemical_name_systematic          'Copper(I) thulium ditungsten oxide - $-beta'
_chemical_formula_structural       'Cu Tm W2 O8'
_chemical_formula_sum              'Cu O8 Tm 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                     9.9789(70)
_cell_length_b                     5.8212(23)
_cell_length_c                     5.0126(30)
_cell_angle_alpha                  90
_cell_angle_beta                   93.625(32)
_cell_angle_gamma                  90
_cell_volume                       290.6
_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
  Tm3+   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 0.2739(7) 0.75 1.  0 d
  W1    W6+    4 g 0.0146(1) 0.1801(1) 0.2514(1) 1.  0 d
  Tm1   Tm3+   2 e 0.25 0.6984(2) 0.25 1.  0 d
  O1    O2-    4 g 0.893(1) 0.363(2) 0.104(2) 1.  0 d
  O2    O2-    4 g 0.407(1) 0.892(2) 0.057(2) 1.  0 d
  O3    O2-    4 g 0.888(2) 0.919(2) 0.027(2) 1.  0 d
  O4    O2-    4 g 0.369(2) 0.374(2) 0.102(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   0.0213(20) 0. -0.0006(15) 0.0479(23) 0. 0.0272(16)
  W1    0.0101(3) -0.0008(3) -0.0001(2) 0.0157(2) -0.0004(3) 0.0170(2)
  Tm1   0.0104(5) 0. 0.0010(4) 0.0194(4) 0. 0.0235(5)
  O1    0.0079(52) -0.0047(55) 0.0002(47) 0.0376(70) -0.0030(54) 0.0271(59)
  O2    0.0256(73) -0.0013(48) 0.0043(52) 0.0136(46) -0.0018(42) 0.0251(57)
  O3    0.0348(88) -0.0072(56) 0.0038(55) 0.0220(54) -0.0035(46) 0.0200(56)
  O4    0.0339(83) 0.0016(52) -0.0011(51) 0.0178(50) -0.0008(41) 0.0171(51)
_refine_ls_R_factor_all            0.044
_cod_database_code 2002631