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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/1/53/04/1530476.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_1530476
loop_
_publ_author_name
'Nakamura, Yuji'
'Aruga, Atsushi'
'Nakai, Izumi'
'Nagashima, Kozo'
_publ_section_title
;
 The Crystal Structure of a New Thiosilicate of Thallium, TlInSiS₄
;
_journal_issue                   7
_journal_name_full               'Bulletin of the Chemical Society of Japan'
_journal_page_first              1718
_journal_page_last               1722
_journal_paper_doi               10.1246/bcsj.57.1718
_journal_volume                  57
_journal_year                    1984
_chemical_formula_sum            'In S4 Si Tl'
_chemical_name_systematic        'Tl In Si S4'
_space_group_IT_number           62
_symmetry_space_group_name_Hall  '-P 2c 2ab'
_symmetry_space_group_name_H-M   'P b n m'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   11.74
_cell_length_b                   17.038
_cell_length_c                   7.285
_cell_volume                     1457.190
_citation_journal_id_ASTM        BCSJA8
_cod_data_source_file            Nakamura_BCSJA8_1984_1228.cif
_cod_data_source_block           In1S4Si1Tl1
_cod_original_cell_volume        1457.19
_cod_original_sg_symbol_Hall     '-P 2ac 2n (z,x,y)'
_cod_original_formula_sum        'In1 S4 Si1 Tl1'
_cod_database_code               1530476
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
x+1/2,-y+1/2,-z
-x+1/2,y+1/2,-z+1/2
-x,-y,z+1/2
-x,-y,-z
-x-1/2,y-1/2,z
x-1/2,-y-1/2,z-1/2
x,y,-z-1/2
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
S1 S-2 0.8591 0.0411 0.0064 1 0.0
In3 In+3 0.6899 0.4831 0.25 0.09 0.0
S4 S-2 0.6177 0.1618 0.25 1 0.0
S5 S-2 0.6177 0.3693 0.25 1 0.0
Si3 Si+4 0.7395 0.1538 -0.0021 0.33 0.0
In1 In+3 0.7395 0.1538 -0.0021 0.67 0.0
S6 S-2 0.8719 0.4543 0.25 1 0.0
Tl1 Tl+1 0.0578 0.1555 0.25 1 0.0
In2 In+3 0.8076 0.3229 0.25 0.58 0.0
Si1 Si+4 0.8076 0.3229 0.25 0.42 0.0
S2 S-2 0.8626 0.2622 -0.0064 1 0.0
Tl2 Tl+1 0.3817 0.0572 0.25 1 0.0
S3 S-2 0.119 0.3511 0.25 1 0.0
Si2 Si+4 0.6899 0.4831 0.25 0.91 0.0
