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#$Date: 2014-07-11 17:35:18 +0300 (Fri, 11 Jul 2014) $
#$Revision: 120071 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/00/10/1001017.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_1001017
_chemical_name_systematic
;
Rubidium niobium tungsten oxide (12/30/3/90)
;
_chemical_formula_structural       'RB12 NB30 W3 O90'
_chemical_formula_sum              'Nb30 O90 Rb12 W3'
_publ_section_title
;
Nouveaux echangeurs cationiques avec une structure a tunnels
entrecroises: les oxides  A~12~ M~33~ O~90~  et  A~12~ M~33~ O~90~
(H~2~ O)~12~
;
_space_group_IT_number           166
_symmetry_space_group_name_Hall  '-R 3 2"'
_symmetry_space_group_name_H-M   'R -3 m :H'
_[local]_cod_cif_authors_sg_H-M  'R -3 m H'
loop_
_publ_author_name
  'Michel, C'
  'Guyomarch, A'
  'Raveau, B'
_journal_name_full                 'Journal of Solid State Chemistry'
_journal_coden_ASTM                JSSCBI
_journal_volume                    22
_journal_year                      1977
_journal_page_first                393
_journal_page_last                 403
_cell_length_a                     7.486(2)
_cell_length_b                     7.486(2)
_cell_length_c                     43.10(1)
_cell_angle_alpha                  90
_cell_angle_beta                   90
_cell_angle_gamma                  120
_cell_volume                       2091.7
_cell_formula_units_Z              1
_exptl_crystal_density_meas        4.57
_symmetry_cell_setting             trigonal
loop_
_symmetry_equiv_pos_as_xyz
  'x,y,z'
  '-y,x-y,z'
  'y-x,-x,z'
  '-y,-x,z'
  'x,x-y,z'
  'y-x,y,z'
  '-x,-y,-z'
  'y,y-x,-z'
  'x-y,x,-z'
  'y,x,-z'
  '-x,y-x,-z'
  'x-y,-y,-z'
  '1/3+x,2/3+y,2/3+z'
  '2/3+x,1/3+y,1/3+z'
  '1/3-y,2/3+x-y,2/3+z'
  '2/3-y,1/3+x-y,1/3+z'
  '1/3-x+y,2/3-x,2/3+z'
  '2/3-x+y,1/3-x,1/3+z'
  '1/3-y,2/3-x,2/3+z'
  '2/3-y,1/3-x,1/3+z'
  '1/3+x,2/3+x-y,2/3+z'
  '2/3+x,1/3+x-y,1/3+z'
  '1/3-x+y,2/3+y,2/3+z'
  '2/3-x+y,1/3+y,1/3+z'
  '1/3-x,2/3-y,2/3-z'
  '2/3-x,1/3-y,1/3-z'
  '1/3+y,2/3-x+y,2/3-z'
  '2/3+y,1/3-x+y,1/3-z'
  '1/3+x-y,2/3+x,2/3-z'
  '2/3+x-y,1/3+x,1/3-z'
  '1/3+y,2/3+x,2/3-z'
  '2/3+y,1/3+x,1/3-z'
  '1/3-x,2/3-x+y,2/3-z'
  '2/3-x,1/3-x+y,1/3-z'
  '1/3+x-y,2/3-y,2/3-z'
  '2/3+x-y,1/3-y,1/3-z'
loop_
_atom_type_symbol
_atom_type_oxidation_number
  Rb1+   1.000
  Nb5+   5.000
  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
  Rb1   Rb1+   6 c 0. 0. 0.2659(10) 1.  0 d
  Rb2   Rb1+   6 c 0. 0. 0.4538(9) 1.  0 d
  Nb1   Nb5+   9 d 0.5 0. 0.5 0.909  0 d
  W1    W6+    9 d 0.5 0. 0.5 0.091  0 d
  Nb2   Nb5+   6 c 0. 0. 0.0998(3) 0.909  0 d
  W2    W6+    6 c 0. 0. 0.0998(3) 0.091  0 d
  Nb3   Nb5+  18 h 0.4994(9) -0.4994(9) 0.3033(13) 0.909  0 d
  W3    W6+   18 h 0.4994(9) -0.4994(9) 0.3033(13) 0.091  0 d
  O1    O2-   18 h 0.5234(10) -0.5234(10) 0.3528(3) 1.  0 d
  O2    O2-   18 h 0.5431(10) -0.5431(10) 0.2645(3) 1.  0 d
  O3    O2-   18 h 0.2162(10) -0.2162(10) 0.3032(3) 1.  0 d
  O4    O2-   18 h 0.2098(12) -0.2098(12) 0.4923(4) 1.  0 d
  O5    O2-   18 h 0.2120(11) -0.2120(11) 0.7893(3) 1.  0 d
_refine_ls_R_factor_all            0.09
_cod_database_code 1001017
_journal_paper_doi 10.1016/0022-4596(77)90016-0