#------------------------------------------------------------------------------
#$Date: 2024-05-02 13:48:35 +0300 (Thu, 02 May 2024) $
#$Revision: 291455 $
#$URL: file:///home/coder/svn-repositories/cod/cif/9/00/82/9008257.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_9008257
loop_
_publ_author_name
'Divjakovic, V.'
'Nowacki, W.'
_publ_section_title
;
 Die kristallstruktur von imhofit, Tl5.6As15S25.3
;
_journal_name_full               'Zeitschrift fur Kristallographie'
_journal_page_first              323
_journal_page_last               333
_journal_paper_doi               10.1524/zkri.1976.144.1-6.323
_journal_volume                  144
_journal_year                    1976
_chemical_compound_source        Synthetic
_chemical_formula_sum            'As3.75 S6.33 Tl1.4'
_chemical_name_mineral           Imhofite
_space_group_IT_number           14
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_cell_angle_alpha                90
_cell_angle_beta                 108.28
_cell_angle_gamma                90
_cell_length_a                   8.755
_cell_length_b                   24.425
_cell_length_c                   5.739
_cell_formula_units_Z            4
_cell_volume                     1165.301
_database_code_amcsd             0010785
_exptl_crystal_density_diffrn    4.389
_cod_original_cell_volume        1165.300
_cod_original_formula_sum        'Tl1.4 As3.75 S6.33'
_cod_database_code               9008257
loop_
_space_group_symop_operation_xyz
x,y,z
1/2+x,1/2-y,1/2+z
1/2-x,1/2+y,1/2-z
-x,-y,-z
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
_atom_site_U_iso_or_equiv
Tl1 0.04920 0.15870 -0.02660 1.00000 0.05193
Tl2 0.26920 0.46260 0.40000 0.27000 0.06206
Tl2A 0.17100 0.45790 0.37200 0.13000 0.06333
As1 0.91560 0.26290 0.27800 1.00000 0.02660
As2 0.88620 0.40740 0.23320 0.75000 0.01900
As3 0.57810 0.16160 0.32880 1.00000 0.01646
As4 0.22250 0.46990 0.09650 0.50000 0.02026
As5 0.72440 0.03300 0.16830 0.50000 0.02280
S1 0.91370 0.02720 -0.03000 0.50000 0.02913
S2 0.38140 0.08790 0.12200 1.00000 0.03800
S3 0.74310 0.33080 0.07400 1.00000 0.03166
S4 0.81710 0.10270 0.43700 1.00000 0.03293
S5 0.67820 0.46640 0.07400 0.83000 0.03420
S6 0.13470 0.31750 0.46100 1.00000 0.02786
S7 0.32800 0.25070 0.09300 1.00000 0.03166
loop_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 AMCSD 0010785
