#------------------------------------------------------------------------------
#$Date: 2008-01-13 22:15:36 +0000 (Sun, 13 Jan 2008) $
#$Revision: 14 $
#$URL: svn://www.crystallography.net/cod/cif/2/2002346.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_2002346
_chemical_name_systematic
;
Gadolinium titanium(IV) tungsten(VI) oxide (2/0.78/0.56/6.22)
;
_chemical_formula_structural       'Gd2 Ti0.78 W0.56 O6.22'
_chemical_formula_sum              'Gd2 O6.22 Ti.78 W.56'
_publ_section_title
;
Ein neuer Strukturtyp an Gd2 Ti0.78 W0.56 O6.22
;
loop_
_publ_author_name
  'Tiedemann, P'
  'Mueller-Buschbaum, Hk'
_journal_name_full
;
Zeitschrift fuer Anorganische und Allgemeine Chemie
;
_journal_volume                    526
_journal_year                      1985
_journal_page_first                67
_journal_page_last                 72
_cell_length_a                     7.382(1)
_cell_length_b                     7.382
_cell_length_c                     23.489990000(29999998)
_cell_angle_alpha                  90
_cell_angle_beta                   90
_cell_angle_gamma                  120
_cell_volume                       1108.6
_cell_formula_units_Z              9
_symmetry_space_group_name_H-M     'P 63/m m c'
_symmetry_Int_Tables_number        194
_symmetry_cell_setting             hexagonal
loop_
_symmetry_equiv_pos_as_xyz
  'x,y,z'
  '-y,x-y,z'
  'y-x,-x,z'
  '-y,-x,z'
  'y-x,y,z'
  'x,x-y,z'
  '-x,-y,-z'
  'y,y-x,-z'
  'x-y,x,-z'
  'y,x,-z'
  'x-y,-y,-z'
  '-x,y-x,-z'
  '-x,-y,1/2+z'
  'y,y-x,1/2+z'
  'x-y,x,1/2+z'
  'y,x,1/2+z'
  'x-y,-y,1/2+z'
  '-x,y-x,1/2+z'
  'x,y,1/2-z'
  '-y,x-y,1/2-z'
  'y-x,-x,1/2-z'
  '-y,-x,1/2-z'
  'y-x,y,1/2-z'
  'x,x-y,1/2-z'
loop_
_atom_type_symbol
_atom_type_oxidation_number
  Gd3+   3.000
  Ti4+   4.000
  W6+    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
  Gd1   Gd3+   2 a 0. 0. 0. 0.375  0 d
  Gd2   Gd3+  12 k 0.1677(4) 0.3354(8) 0.1184(1) 1.  0 d
  Gd3   Gd3+   2 c 0.3333 0.6667 0.25 0.6125  0 d
  Gd4   Gd3+   4 f 0.3333 0.6667 0.6411(2) 1.  0 d
  Ti1   Ti4+   6 g 0.5 0. 0. 0.52  0 d
  W1    W6+    6 g 0.5 0. 0. 0.48  0 d
  Ti2   Ti4+   6 h 0.8401(7) 0.6802(14) 0.25 0.65  0 d
  W2    W6+    6 h 0.8401(7) 0.6802(14) 0.25 0.35  0 d
  O1    O2-   12 k 0.529(1) 0.058(2) 0.080(1) 1.  0 d
  O2    O2-    4 e 0. 0. 0.097(1) 1.  0 d
  O3    O2-    4 f 0.3333 0.6667 0.156(1) 1.  0 d
  O4    O2-   12 k 0.847(1) 0.694(2) 0.165(1) 1.  0 d
  O5    O2-    6 h 0.142(1) 0.284(2) 0.25 1.  0 d
  O6    O2-    6 h 0.550(1) 0.100(2) 0.25 1.  0 d
  O7    O2-   12 k 0.214(1) 0.428(2) 0.487(1) 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
  Gd2   0.0043(5) 0.0040(4) 0.0001(4) 0.0080(8) 0.0001(4) 0.0381(8)
  Gd4   0.0038(7) 0.0019(4) 0. 0.0038(7) 0. 0.0186(8)
_refine_ls_R_factor_all            0.084