#------------------------------------------------------------------------------
#$Date: 2016-02-13 20:28:24 +0100 (Sat 13 de Feb de 2016) $
#$Revision: 176429 $
#$URL: svn://www.crystallography.net/cod/cif/1/53/67/1536709.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_1536709
loop_
_publ_author_name
'Klepp, K.O.'
'Boller, H.'
_publ_section_title
;
 Channel Structures Based on Octahedral Frameworks: The Crystal Structure
 of Tl Ti Se8, Tl V5 Se8, and Tl Cr5 Se8 and Its Relationships to Tl Cr3
 S5, Hollandites, and Psilomelane
;
_journal_name_full               'Journal of Solid State Chemistry'
_journal_page_first              388
_journal_page_last               395
_journal_volume                  48
_journal_year                    1983
_chemical_formula_sum            'Se8 Ti5 Tl'
_chemical_name_systematic        'Tl Ti5 Se8'
_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                 104.13
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   18.773
_cell_length_b                   3.5834
_cell_length_c                   9.1065
_cell_volume                     594.070
_citation_journal_id_ASTM        JSSCBI
_cod_data_source_file            Klepp_JSSCBI_1983_207.cif
_cod_data_source_block           Se8Ti5Tl1
_cod_original_cell_volume        594.0701
_cod_original_formula_sum        'Se8 Ti5 Tl1'
_cod_database_code               1536709
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
Ti3 Ti+3 0.154 0 0.4939 1 0.0
Ti2 Ti+3 0.7919 0 0.151 1 0.0
Se1 Se-2 0.6606 0 0.0007 1 0.0
Se4 Se-2 0.9268 0 0.3233 1 0.0
Ti1 Ti+3 0 0.5 0.5 1 0.0
Se2 Se-2 0.2584 0 0.3382 1 0.0
Se3 Se-2 0.586 0 0.3162 1 0.0
Tl1 Tl+1 0 0 0 1 0.0
