#------------------------------------------------------------------------------
#$Date: 2024-05-02 13:48:35 +0300 (Thu, 02 May 2024) $
#$Revision: 291455 $
#$URL: file:///home/coder/svn-repositories/cod/cif/9/00/82/9008291.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_9008291
loop_
_publ_author_name
'Engel, P.'
_publ_section_title
;
 Die kristallstruktur von synthetischem parapierrotit, TlSb5S8
;
_journal_name_full               'Zeitschrift fur Kristallographie'
_journal_page_first              203
_journal_page_last               216
_journal_volume                  151
_journal_year                    1980
_chemical_compound_source        Synthetic
_chemical_formula_sum            'S8 Sb5 Tl'
_chemical_name_mineral           Parapierrotite
_space_group_IT_number           7
_symmetry_space_group_name_Hall  'P -2yac'
_symmetry_space_group_name_H-M   'P 1 n 1'
_cell_angle_alpha                90
_cell_angle_beta                 91.96
_cell_angle_gamma                90
_cell_length_a                   8.098
_cell_length_b                   19.415
_cell_length_c                   9.059
_cell_formula_units_Z            4
_cell_volume                     1423.447
_database_code_amcsd             0010823
_exptl_crystal_density_diffrn    4.991
_cod_original_formula_sum        'Tl Sb5 S8'
_cod_database_code               9008291
loop_
_space_group_symop_operation_xyz
x,y,z
1/2+x,-y,1/2+z
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
Tl1 0.00000 0.44263 0.00000 0.03280
Tl2 -0.19450 0.05391 0.73560 0.02875
Sb1 0.08870 0.22720 0.29040 0.01672
Sb2 0.42810 0.35140 0.26160 0.01431
Sb3 0.02320 0.45410 0.44770 0.02242
Sb4 -0.25790 0.28760 0.54290 0.01279
Sb5 0.13060 0.21390 0.73280 0.01634
Sb6 -0.19600 0.26210 0.98460 0.01545
Sb7 -0.58300 0.37210 0.78660 0.01431
Sb8 0.49390 0.12710 0.46590 0.01431
Sb9 0.79500 0.04450 0.19860 0.01596
Sb10 0.43000 0.14930 0.02840 0.01836
S1 0.29210 0.27780 0.46340 0.01127
S2 0.24470 0.29170 0.08040 0.01229
S3 0.27390 0.10970 0.27320 0.00646
S4 -0.04120 0.16570 0.53340 0.01077
S5 -0.10730 0.34190 0.32910 0.01064
S6 0.26400 0.46070 0.28310 0.01393
S7 -0.04270 0.32250 0.73100 0.01165
S8 -0.39600 0.40130 0.58660 0.00950
S9 -0.00940 0.16030 0.94600 0.01165
S10 -0.40620 0.22510 0.80810 0.01558
S11 -0.35450 0.19720 0.19420 0.01305
S12 -0.40240 0.40260 0.99420 0.01874
S13 -0.69130 0.49420 0.78300 0.01393
S14 0.62990 0.01560 0.41380 0.01418
S15 0.35330 0.08170 0.68720 0.01368
S16 0.57440 0.03510 0.01050 0.01292
loop_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 AMCSD 0010823
