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#$Date: 2015-09-09 23:21:07 +0300 (Wed, 09 Sep 2015) $
#$Revision: 155763 $
#$URL: svn://www.crystallography.net/cod/cif/1/53/06/1530628.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_1530628
loop_
_publ_author_name
'Quint, R.'
'Boller, H.'
_publ_section_title
;
 On the crystal chemistry of hollandite-like phases with Tl V5 S8
 structure: The crystal structures of Tlx Ti5 S8, Tlx V5 S8 and Tl Cr5 S8
;
_journal_name_full               'Materials Research Bulletin'
_journal_page_first              1499
_journal_page_last               1504
_journal_volume                  22
_journal_year                    1987
_chemical_formula_sum            'S8 Ti5 Tl0.97'
_chemical_name_systematic        'Tl.97 Ti5 S8'
_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                 104.26
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   17.859
_cell_length_b                   3.433
_cell_length_c                   8.804
_cell_volume                     523.141
_citation_journal_id_ASTM        MRBUAC
_cod_data_source_file            Quint_MRBUAC_1987_1500.cif
_cod_data_source_block           S8Ti5Tl0.97
_cod_original_cell_volume        523.1412
_cod_database_code               1530628
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
S4 S-2 0.9248 0 0.3313 1 0.0
Tl1 Tl+1 0 0 0 0.971 0.0
Ti1 Ti+3 0 0.5 0.5 1 0.0
S3 S-2 0.5872 0 0.3229 1 0.0
Ti2 Ti+3 0.7931 0 0.1507 1 0.0
Ti3 Ti+3 0.1593 0 0.4903 1 0.0
S2 S-2 0.2588 0 0.3342 1 0.0
S1 S-2 0.6621 0 -0.0009 1 0.0
