#------------------------------------------------------------------------------
#$Date: 2016-02-13 21:28:24 +0200 (Sat, 13 Feb 2016) $
#$Revision: 176429 $
#$URL: svn://www.crystallography.net/cod/cif/8/10/40/8104062.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_8104062
loop_
_publ_author_name
'Walther, R.'
'Deiseroth, H.J.'
_publ_section_title
;
 Crystal structure of thallium pentaindium heptasulfide, Tl In5 S7 and
 thallium pentaindium heptaselenide, Tl In5 Se7
;
_journal_name_full
'Zeitschrift fuer Kristallographie (149,1979-)'
_journal_page_first              51
_journal_page_last               52
_journal_volume                  211
_journal_year                    1996
_chemical_formula_sum            'In5 S7 Tl'
_chemical_name_systematic        'Tl In5 S7'
_space_group_IT_number           11
_symmetry_space_group_name_Hall  '-P 2yb'
_symmetry_space_group_name_H-M   'P 1 21/m 1'
_cell_angle_alpha                90
_cell_angle_beta                 102.18
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   9.0981
_cell_length_b                   3.8938
_cell_length_c                   17.309
_cell_volume                     599.389
_citation_journal_id_ASTM        ZEKRDZ
_cod_data_source_file            Walther_ZEKRDZ_1996_1859.cif
_cod_data_source_block           In5S7Tl1
_cod_original_cell_volume        599.3885
_cod_original_formula_sum        'In5 S7 Tl1'
_cod_database_code               8104062
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
-x,y+1/2,-z
-x,-y,-z
x,-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
S2 S-2 0.3846 0.25 0.65278 1 0.0
In3 In+2 0.47721 0.25 0.3969 1 0.0
S7 S-2 0.6696 0.25 0.53297 1 0.0
S5 S-2 0.7428 0.25 0.17149 1 0.0
S1 S-2 0.3357 0.25 0.00661 1 0.0
S4 S-2 0.9428 0.25 0.90977 1 0.0
S3 S-2 0.2624 0.25 0.27155 1 0.0
In4 In+2 0.17132 0.25 0.53277 1 0.0
S6 S-2 0.9644 0.25 0.4112 1 0.0
In2 In+2 0.67917 0.25 0.81128 1 0.0
In5 In+2 0.8553 0.25 0.04586 1 0.0
In1 In+2 0.43474 0.25 0.88065 1 0.0
Tl1 Tl+1 0.02568 0.25 0.72571 1 0.0
