#------------------------------------------------------------------------------
#$Date: 2008-01-26 15:05:32 +0200 (Sat, 26 Jan 2008) $
#$Revision: 19 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/1001014.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_1001014
_chemical_name_systematic          'Rubidium tantalum titanium oxide (2/6/1/18)'
_chemical_formula_structural       'RB2 TA6 TI O18'
_chemical_formula_sum              'O18 Rb2 Ta6 Ti'
_publ_section_title
;
Une nouvelle famille structurale: les titanoniobates et
titanotantalates A~2~ Nb~6~ Ti O~18~ et  A~2~ Ta~6~ Ti
O~18~
;
loop_
_publ_author_name
  'Desgardin, G'
  'Robert, C'
  'Groult, D'
  'Raveau, B'
_journal_name_full                 'Journal of Solid State Chemistry'
_journal_coden_ASTM                JSSCBI
_journal_volume                    22
_journal_year                      1977
_journal_page_first                101
_journal_page_last                 111
_cell_length_a                     7.512(4)
_cell_length_b                     7.512(4)
_cell_length_c                     8.231(8)
_cell_angle_alpha                  90
_cell_angle_beta                   90
_cell_angle_gamma                  120
_cell_volume                       402.2
_cell_formula_units_Z              1
_exptl_crystal_density_meas        6.62(5)
_symmetry_space_group_name_H-M     'P -3 m 1'
_symmetry_Int_Tables_number        164
_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'
loop_
_atom_type_symbol
_atom_type_oxidation_number
  Rb1+   1.000
  Ta5+   5.000
  Ti4+   4.000
  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+   2 d 0.3333 0.6667 0.650(2) 1.  0 d
  Ta1   Ta5+   1 b 0. 0. 0.5 0.857  0 d
  Ti1   Ti4+   1 b 0. 0. 0.5 0.143  0 d
  Ta2   Ta5+   6 i 0.1702(3) -0.1702(3) 0.1481(5) 0.857  0 d
  Ti2   Ti4+   6 i 0.1702(3) -0.1702(3) 0.1481(5) 0.143  0 d
  O1    O2-    6 i 0.447(2) -0.447(2) 0.167(4) 1.  0 d
  O2    O2-    6 i 0.860(2) -0.860(2) 0.110(4) 1.  0 d
  O3    O2-    6 i 0.130(2) -0.130(2) 0.353(4) 1.  0 d
_refine_ls_R_factor_all            0.079