#------------------------------------------------------------------------------
#$Date: 2008-01-14 00:15:36 +0200 (Mon, 14 Jan 2008) $
#$Revision: 14 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/1001026.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_1001026
_chemical_name_systematic          'Rubidium tantalum oxide (10/29.2/78)'
_chemical_formula_structural       'Rb10 Ta29.2 O78'
_chemical_formula_sum              'O78 Rb10 Ta29.2'
_publ_section_title
;
Nouveaux echangeurs cationiques avec une structure a tunnels
entrecroises: les niobates et tantalates A~10~ M~29.2~ O~78~ et A~10~
M~29.2~ O~78~ (H~2~ O)~10~
;
loop_
_publ_author_name
  'Michel, C'
  'Guyomarch, A'
  'Raveau, B'
_journal_name_full                 'Journal of Solid State Chemistry'
_journal_coden_ASTM                JSSCBI
_journal_volume                    25
_journal_year                      1978
_journal_page_first                251
_journal_page_last                 261
_cell_length_a                     7.505
_cell_length_b                     7.505
_cell_length_c                     36.37
_cell_angle_alpha                  90
_cell_angle_beta                   90
_cell_angle_gamma                  120
_cell_volume                       1774.1
_cell_formula_units_Z              1
_exptl_crystal_density_meas        6.92
_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
  Rb1+   1.000
  Ta5+   5.000
  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+   4 f 0.3333 0.6667 0.9118(19) 1.  0 d
  Rb2   Rb1+  12 k 0.290(2) 0.580(2) 0.1377(10) 0.3333  0 d
  Rb3   Rb1+   2 c 0.6667 0.3333 0.75 1.  0 d
  Ta1   Ta5+  12 k 0.1666(9) 0.3333(9) 0.0350(3) 1.  0 d
  Ta2   Ta5+   4 e 0. 0. 0.1158(9) 1.  0 d
  Ta3   Ta5+  12 k 0.1658(9) 0.3316(9) 0.6953(3) 1.  0 d
  Ta4   Ta5+   4 e 0. 0. 0.751(5) 0.15  0 d
  Ta5   Ta5+   4 f 0.3333 0.6667 0.730(3) 0.15  0 d
  O1    O2-   12 k 0.111(4) 0.222(4) 0.081(2) 1.  0 d
  O2    O2-   12 k 0.872(4) 0.744(4) 0.147(2) 1.  0 d
  O3    O2-   12 k 0.446(4) 0.892(4) 0.037(2) 1.  0 d
  O4    O2-   12 k 0.868(8) 0.736(8) 0.026(2) 1.  0 d
  O5    O2-    6 h 0.832(8) 0.664(8) 0.25 1.  0 d
  O6    O2-   12 k 0.461(4) 0.922(4) 0.684(2) 1.  0 d
  O7    O2-   12 k 0.885(4) 0.770(4) 0.706(2) 1.  0 d
_refine_ls_R_factor_all            0.086