#------------------------------------------------------------------------------
#$Date: 2024-05-16 08:36:09 +0200 (Thu 16 de May de 2024) $
#$Revision: 291877 $
#$URL: svn://www.crystallography.net/cod/cif/9/01/22/9012277.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/. The original data for this entry
# were provided the American Mineralogist Crystal Structure Database,
# http://rruff.geo.arizona.edu/AMS/amcsd.php
#
# The file may be used within the scientific community so long as
# proper attribution is given to the journal article from which the
# data were obtained.
#
data_9012277
loop_
_publ_author_name
'Giester, G.'
'Lengauer, C. L.'
'Tillmanns, E.'
'Zemann, J.'
_publ_section_title
;
 Tl2S: Re-determination of crystal structure and stereochemical discussion
;
_journal_name_full               'Journal of Solid State Chemistry'
_journal_page_first              322
_journal_page_last               330
_journal_paper_doi               10.1006/jssc.2002.9711
_journal_volume                  168
_journal_year                    2002
_chemical_compound_source        Synthetic
_chemical_formula_sum            'S Tl2'
_chemical_name_mineral           Carlinite
_space_group_IT_number           146
_symmetry_space_group_name_Hall  'R 3'
_symmetry_space_group_name_H-M   'R 3 :H'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_length_a                   12.150
_cell_length_b                   12.150
_cell_length_c                   18.190
_cell_formula_units_Z            27
_cell_volume                     2325.498
_database_code_amcsd             0014029
_exptl_crystal_density_diffrn    8.499
_cod_original_sg_symbol_H-M      'R 3'
_cod_original_formula_sum        'Tl2 S'
_cod_database_code               9012277
loop_
_space_group_symop_operation_xyz
x,y,z
2/3+x,1/3+y,1/3+z
1/3+x,2/3+y,2/3+z
-y,x-y,z
2/3-y,1/3+x-y,1/3+z
1/3-y,2/3+x-y,2/3+z
-x+y,-x,z
2/3-x+y,1/3-x,1/3+z
1/3-x+y,2/3-x,2/3+z
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
Tl1 0.12570 0.20300 -0.07810 0.04570
Tl2 0.46850 0.90650 -0.09690 0.04520
Tl3 0.80650 0.57190 -0.09920 0.04490
Tl4 0.24070 0.10600 0.10460 0.04510
Tl5 0.53990 0.74880 0.08460 0.04530
Tl6 0.87120 0.41240 0.08500 0.04570
S1 0.00000 0.00000 0.03650 0.04700
S2 0.33333 0.66667 -0.02550 0.04700
S3 0.66667 0.33333 -0.02610 0.04800
S4 0.00250 0.66300 0.02690 0.04100
S5 0.99920 0.32340 -0.02000 0.04700
loop_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 AMCSD 0014029
