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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/8/10/40/8104064.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_8104064
loop_
_publ_author_name
'Walther, R.'
'Deiseroth, H.J.'
_publ_section_title
;
 Crystal structure of thallium pentaindium octaselenide, Tl In5 Se8
;
_journal_name_full
;
Zeitschrift fuer Kristallographie - New Crystal Structures
;
_journal_page_first              293
_journal_page_last               293
_journal_volume                  212
_journal_year                    1997
_chemical_formula_sum            'In5 Se8 Tl'
_chemical_name_systematic        'Tl In5 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                 101.49
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   19.99
_cell_length_b                   3.9872
_cell_length_c                   9.618
_cell_volume                     751.231
_citation_journal_id_ASTM        ZKNSFT
_cod_data_source_file            Walther_ZKNSFT_1997_1982.cif
_cod_data_source_block           In5Se8Tl1
_cod_original_cell_volume        751.2314
_cod_original_formula_sum        'In5 Se8 Tl1'
_cod_database_code               8104064
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
Se3 Se-2 0.0873 0.5 0.1187 1 0.0
Tl1 Tl+1 0.4631 0 0.5276 0.25 0.0
Se1 Se-2 0.2418 0 0.1536 1 0.0
Se2 Se-2 0.1636 0 0.4687 1 0.0
In2 In+3 0.2211 0.5 0.3367 1 0.0
In1 In+3 0 0 0 1 0.0
Tl2 Tl+1 0.5 0 0.5 0.5 0.0
Se4 Se-2 0.4379 0.5 0.2352 1 0.0
In3 In+3 0.3633 0 0.113 1 0.0
