#------------------------------------------------------------------------------
#$Date: 2024-05-09 11:47:05 +0300 (Thu, 09 May 2024) $
#$Revision: 291792 $
#$URL: file:///home/coder/svn-repositories/cod/cif/9/01/14/9011447.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_9011447
loop_
_publ_author_name
'Engel, P.'
'Gostojic, M.'
'Nowacki, W.'
_publ_section_title
;
 The crystal structure of pierrotite, Tl2(Sb,As)10S16
;
_journal_name_full               'Zeitschrift fur Kristallographie'
_journal_page_first              209
_journal_page_last               215
_journal_paper_doi               10.1524/zkri.1983.165.1-4.209
_journal_volume                  165
_journal_year                    1983
_chemical_compound_source        'Jas-Roux, Hutes-Alps, France'
_chemical_formula_sum            'As2 S8 Sb3 Tl'
_chemical_name_mineral           Pierrotite
_space_group_IT_number           33
_symmetry_space_group_name_Hall  'P 2c -2n'
_symmetry_space_group_name_H-M   'P n a 21'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_length_a                   38.7460
_cell_length_b                   8.816
_cell_length_c                   7.989
_cell_formula_units_Z            8
_cell_volume                     2728.920
_database_code_amcsd             0010859
_exptl_crystal_density_diffrn    4.751
_cod_original_formula_sum        'Tl Sb3 As2 S8'
_cod_database_code               9011447
loop_
_space_group_symop_operation_xyz
x,y,z
1/2+x,1/2-y,z
1/2-x,1/2+y,1/2+z
-x,-y,1/2+z
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
Tl1 0.03205 0.49650 0.05440
Tl2 0.21783 0.24420 0.13510
Sb1 0.43813 0.26420 0.12990
Sb2 0.48782 0.44700 0.53630
Sb3 0.17719 0.51530 0.56640
Sb4 0.27190 0.19720 0.66360
Sb5 0.35962 0.30000 0.36050
Sb6 0.06980 0.29560 0.55300
As1 0.19030 0.02800 0.54420
As2 0.12800 0.23600 0.90020
As3 0.11010 0.98660 0.22480
As4 0.12320 0.53600 0.22630
S1 0.35730 0.21180 0.91450
S2 0.14840 0.33500 0.37710
S3 0.33220 0.06380 0.53000
S4 0.41550 0.30100 0.57870
S5 0.01850 0.23620 0.72570
S6 0.24930 0.02580 0.44400
S7 0.49350 0.27170 0.28500
S8 0.23120 0.52660 0.40570
S9 0.33910 0.47490 0.57640
S10 0.45370 0.05390 0.95080
S11 0.08490 0.19390 0.09490
S12 0.09820 0.43740 0.77670
S13 0.29850 0.32610 0.22930
S14 0.45530 0.45380 0.92670
S15 0.11540 0.06560 0.70350
S16 0.20400 0.23320 0.71910
loop_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 AMCSD 0010859
