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#$Date: 2015-01-27 21:58:39 +0200 (Tue, 27 Jan 2015) $
#$Revision: 130149 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/00/11/1001119.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_1001119
loop_
_publ_author_name
'Choisnet, J'
'Deschanvres, A'
'Raveau, B'
_publ_section_title
;
Evolution structural de nouveaux germanates et silicates de type
Wadeite et de structure apparentee
;
_journal_coden_ASTM              JSSCBI
_journal_name_full               'Journal of Solid State Chemistry'
_journal_page_first              408
_journal_page_last               417
_journal_paper_doi               10.1016/0022-4596(73)90169-2
_journal_volume                  7
_journal_year                    1973
_chemical_formula_structural     'RB2 TI GE3 O9'
_chemical_formula_sum            'Ge3 O9 Rb2 Ti'
_chemical_name_systematic        'DIRUBIDIUM TITANIUM CYCLO-TRIGERMANATE'
_space_group_IT_number           165
_symmetry_cell_setting           trigonal
_symmetry_Int_Tables_number      165
_symmetry_space_group_name_Hall  '-P 3 2"c'
_symmetry_space_group_name_H-M   'P -3 c 1'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_formula_units_Z            6
_cell_length_a                   12.195
_cell_length_b                   12.195
_cell_length_c                   10.148
_cell_volume                     1307.0
_refine_ls_R_factor_all          0.059
_cod_database_code               1001119
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_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 -0.001 0.3364 0.4237 1. 0 d
Ti1 Ti4+ 2 b 0. 0. 0. 1. 0 d
Ti2 Ti4+ 4 d 0.3333 0.6667 0.4616 1. 0 d
Ge1 Ge4+ 6 f 0. 0.1784 0.25 1. 0 d
Ge2 Ge4+ 12 g 0.6652 0.5183 0.7813 1. 0 d
O1 O2- 6 f 0. 0.4531 0.25 1. 0 d
O2 O2- 12 g 0.7844 0.6754 0.7956 1. 0 d
O3 O2- 12 g 0.8111 0.9026 0.9033 1. 0 d
O4 O2- 12 g 0.6611 0.4337 0.6393 1. 0 d
O5 O2- 12 g 0.6456 0.4371 0.9384 1. 0 d
loop_
_atom_type_symbol
_atom_type_oxidation_number
Rb1+ 1.000
Ti4+ 4.000
Ge4+ 4.000
O2- -2.000