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#$Date: 2016-02-13 21:28:24 +0200 (Sat, 13 Feb 2016) $
#$Revision: 176429 $
#$URL: svn://www.crystallography.net/cod/cif/2/31/04/2310475.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/. The original data for this entry
# were provided by IUCr Journals, http://journals.iucr.org/.
#
# The file may be used within the scientific community so long as
# proper attribution is given to the journal article from which the
# data were obtained.
#
data_2310475
loop_
_publ_author_name
'Ruh, R.'
'Wadsley, A.D.'
_publ_section_title
;
 The crystal structure of Th Ti2 O6 (Brannerite)
;
_journal_name_full               'Acta Crystallographica (1,1948-23,1967)'
_journal_page_first              974
_journal_page_last               978
_journal_volume                  21
_journal_year                    1966
_chemical_formula_sum            'O6 Th Ti2'
_chemical_name_systematic        'Th Ti2 O6'
_space_group_IT_number           12
_symmetry_space_group_name_Hall  '-C 2y'
_symmetry_space_group_name_H-M   'C 1 2/m 1'
_cell_angle_alpha                90
_cell_angle_beta                 118.84
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   9.822
_cell_length_b                   3.824
_cell_length_c                   7.036
_cell_volume                     231.490
_citation_journal_id_ASTM        ACCRA9
_cod_data_source_file            Ruh_ACCRA9_1966_1082.cif
_cod_data_source_block           O6Th1Ti2
_cod_original_cell_volume        231.4904
_cod_original_formula_sum        'O6 Th1 Ti2'
_cod_database_code               2310475
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
-x,y,-z
-x,-y,-z
x,-y,z
x+1/2,y+1/2,z
-x+1/2,y+1/2,-z
-x+1/2,-y+1/2,-z
x+1/2,-y+1/2,z
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
_atom_site_U_iso_or_equiv
Ti1 Ti+4 0.822 0 0.3945 1 0.0
O3 O-2 0.298 0 0.411 1 0.0
Th1 Th+4 0 0 0 1 0.0
O1 O-2 0.974 0 0.314 1 0.0
O2 O-2 0.66 0 0.117 1 0.0
