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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/8/10/40/8104061.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_8104061
loop_
_publ_author_name
'Walther, R.'
'Deiseroth, H.J.'
_publ_section_title
;
 Crystal structure of thallium triindium pentasulfide, Tl In3 S5
;
_journal_name_full
'Zeitschrift fuer Kristallographie (149,1979-)'
_journal_page_first              49
_journal_page_last               49
_journal_volume                  211
_journal_year                    1996
_chemical_formula_sum            'In3 S5 Tl'
_chemical_name_systematic        'Tl In3 S5'
_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                 121.39
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   20.258
_cell_length_b                   3.8259
_cell_length_c                   12.821
_cell_volume                     848.258
_citation_journal_id_ASTM        ZEKRDZ
_cod_data_source_file            Walther_ZEKRDZ_1996_1858.cif
_cod_data_source_block           In3S5Tl1
_cod_original_cell_volume        848.2575
_cod_original_formula_sum        'In3 S5 Tl1'
_cod_database_code               8104061
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
In1 In+3 0 0 0 1 0.0
In3 In+3 0.66348 0 0.40172 1 0.0
S5 S-2 0.7603 0 0.6296 1 0.0
S1 S-2 0.4353 0 0.8444 1 0.0
Tl1 Tl+1 0.76002 0 0.19226 1 0.0
In4 In+3 0.54711 0 0.80427 1 0.0
S2 S-2 0.1157 0 0.9498 1 0.0
S4 S-2 0.41087 0 0.3444 1 0.0
S3 S-2 0.07125 0 0.3867 1 0.0
In2 In+3 0 0 0.5 1 0.0
