#------------------------------------------------------------------------------
#$Date: 2016-02-13 21:28:24 +0200 (Sat, 13 Feb 2016) $
#$Revision: 176429 $
#$URL: svn://www.crystallography.net/cod/cif/8/10/40/8104063.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_8104063
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 Se7 Tl'
_chemical_name_systematic        'Tl In5 Se7'
_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                 100.99
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   9.453
_cell_length_b                   4.0667
_cell_length_c                   17.778
_cell_volume                     670.897
_citation_journal_id_ASTM        ZEKRDZ
_cod_data_source_file            Walther_ZEKRDZ_1996_1860.cif
_cod_data_source_block           In5Se7Tl1
_cod_original_cell_volume        670.8972
_cod_original_formula_sum        'In5 Se7 Tl1'
_cod_database_code               8104063
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
Se3 Se-2 0.26286 0.25 0.27248 1 0.0
Se4 Se-2 0.9428 0.25 0.90825 1 0.0
Se2 Se-2 0.3778 0.25 0.65786 1 0.0
In1 In+2 0.43324 0.25 0.87684 1 0.0
Se5 Se-2 0.74348 0.25 0.17795 1 0.0
Se1 Se-2 0.33658 0.25 0.00689 1 0.0
In2 In+2 0.67776 0.25 0.81301 1 0.0
In3 In+2 0.48498 0.25 0.39632 1 0.0
Se7 Se-2 0.67019 0.25 0.53347 1 0.0
Se6 Se-2 0.97115 0.25 0.40816 1 0.0
Tl1 Tl+1 0.02248 0.25 0.72831 1 0.0
In4 In+2 0.16954 0.25 0.53434 1 0.0
In5 In+2 0.85296 0.25 0.04715 1 0.0
