#------------------------------------------------------------------------------
#$Date: 2015-01-27 21:58:39 +0200 (Tue, 27 Jan 2015) $
#$Revision: 130149 $
#$URL: svn://www.crystallography.net/cod/cif/1/00/11/1001115.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_1001115
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     'Tl2 Ti Ge3 O9'
_chemical_formula_sum            'Ge3 O9 Ti Tl2'
_chemical_name_systematic        'Dithallium titanium cyclo-trigermanate'
_space_group_IT_number           176
_symmetry_cell_setting           hexagonal
_symmetry_Int_Tables_number      176
_symmetry_space_group_name_Hall  '-P 6c'
_symmetry_space_group_name_H-M   'P 63/m'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_formula_units_Z            2
_cell_length_a                   6.99
_cell_length_b                   6.99
_cell_length_c                   10.267
_cell_volume                     434.4
_refine_ls_R_factor_all          0.103
_cod_database_code               1001115
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
-y,x-y,z
y-x,-x,z
-x,-y,1/2+z
y,y-x,1/2+z
x-y,x,1/2+z
-x,-y,-z
y,y-x,-z
x-y,x,-z
x,y,1/2-z
-y,x-y,1/2-z
y-x,-x,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
Tl1 Tl1+ 4 f 0.3333 0.6666 0.0557 1. 0 d
Ti1 Ti4+ 2 b 0. 0. 0. 1. 0 d
Ge1 Ge4+ 6 h 0.3676 0.2432 0.25 1. 0 d
O1 O2- 6 h 0.4652 0.0642 0.25 1. 0 d
O2 O2- 12 i 0.2202 0.2187 0.1159 1. 0 d
loop_
_atom_type_symbol
_atom_type_oxidation_number
Tl1+ 1.000
Ti4+ 4.000
Ge4+ 4.000
O2- -2.000
