#------------------------------------------------------------------------------
#$Date: 2008-01-13 22:15:36 +0000 (Sun, 13 Jan 2008) $
#$Revision: 14 $
#$URL: svn://www.crystallography.net/cod/cif/1/1001002.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_1001002
_chemical_name_systematic          'Dirubidium titanium cyclo-trigermanate'
_chemical_formula_structural       'Rb2 Ti Ge3 O9'
_chemical_formula_sum              'Ge3 O9 Rb2 Ti'
_publ_section_title
;
Structure cristalline de Rb~2~ Ge~4~ O~9~ et Rb~2~ Ti Ge~3~ O~9~ de
type tetragermanate et etude structurale comparee de germanates en
anneaux
;
loop_
_publ_author_name
  'Goreaud, M'
  'Raveau, B'
_journal_name_full                 'Acta Crystallographica B (24,1968-38,1982)'
_journal_coden_ASTM                ACBCAR
_journal_volume                    32
_journal_year                      1976
_journal_page_first                1536
_journal_page_last                 1540
_cell_length_a                     12.19(5)
_cell_length_b                     12.19(5)
_cell_length_c                     10.14(8)
_cell_angle_alpha                  90
_cell_angle_beta                   90
_cell_angle_gamma                  120
_cell_volume                       1304.9
_cell_formula_units_Z              6
_symmetry_space_group_name_H-M     'P -3 c 1'
_symmetry_Int_Tables_number        165
_symmetry_cell_setting             trigonal
loop_
_symmetry_equiv_pos_as_xyz
  'x,y,z'
  '-y,x-y,z'
  'y-x,-x,z'
  '-y,-x,1/2+z'
  'x,x-y,1/2+z'
  'y-x,y,1/2+z'
  '-x,-y,-z'
  'y,y-x,-z'
  'x-y,x,-z'
  'y,x,1/2-z'
  '-x,y-x,1/2-z'
  'x-y,-y,1/2-z'
loop_
_atom_type_symbol
_atom_type_oxidation_number
  Rb1+   1.000
  Ti4+   4.000
  Ge4+   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+  12 g 0.0015(3) 0.3353(3) 0.4300(2) 1.  0 d
  Ti1   Ti4+   2 b 0. 0. 0. 1.  0 d
  Ti2   Ti4+   4 d 0.3333 0.6666 0.4733(6) 1.  0 d
  Ge1   Ge4+   6 f 0. 0.1790(4) 0.75 1.  0 d
  Ge2   Ge4+  12 g 0.1481(2) 0.4802(2) 0.7235(2) 1.  0 d
  O1    O2-    6 f 0. 0.4562(58) 0.75 1.  0 d
  O2    O2-   12 g 0.0692(22) 0.1518(22) 0.8822(17) 1.  0 d
  O3    O2-   12 g 0.1134(17) 0.3233(17) 0.6725(14) 1.  0 d
  O4    O2-   12 g 0.2468(24) 0.5161(25) 0.8637(19) 1.  0 d
  O5    O2-   12 g 0.1881(25) 0.5731(25) 0.5823(19) 1.  0 d
_refine_ls_R_factor_all            0.081