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#$Date: 2024-05-16 09:36:09 +0300 (Thu, 16 May 2024) $
#$Revision: 291877 $
#$URL: file:///home/coder/svn-repositories/cod/cif/9/01/17/9011731.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_9011731
loop_
_publ_author_name
'Balic-Zunic T'
'Makovicky, E.'
'Moelo, Y.'
_publ_section_title
;
 Contributions to the crystal chemistry of thallium sulphosalts III.
 The crystal structure of lorandite (TlAsS2) and its relation to
 weissbergite (TlSbS2)
;
_journal_name_full
'Neues Jahrbuch fur Mineralogie, Abhandlungen'
_journal_page_first              213
_journal_page_last               235
_journal_volume                  168
_journal_year                    1995
_chemical_compound_source        'Crven Dol, Allchar, Republic of Macedonia'
_chemical_formula_sum            'As S2 Tl'
_chemical_name_mineral           Lorandite
_space_group_IT_number           14
_symmetry_space_group_name_Hall  '-P 2yab'
_symmetry_space_group_name_H-M   'P 1 21/a 1'
_cell_angle_alpha                90
_cell_angle_beta                 104.21
_cell_angle_gamma                90
_cell_length_a                   12.296
_cell_length_b                   11.313
_cell_length_c                   6.114
_cell_formula_units_Z            8
_cell_volume                     824.463
_database_code_amcsd             0014720
_exptl_crystal_density_diffrn    5.534
_cod_original_formula_sum        'Tl As S2'
_cod_database_code               9011731
loop_
_space_group_symop_operation_xyz
x,y,z
1/2+x,1/2-y,z
1/2-x,1/2+y,-z
-x,-y,-z
loop_
_atom_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_22
_atom_site_aniso_U_33
_atom_site_aniso_U_12
_atom_site_aniso_U_13
_atom_site_aniso_U_23
Tl1 0.02900 0.02800 0.02600 0.00300 0.00900 -0.00200
Tl2 0.02400 0.02800 0.02500 -0.00400 0.00800 -0.00200
As1 0.01400 0.01700 0.01500 0.00200 -0.00200 -0.00100
As2 0.02100 0.01300 0.02400 -0.00200 0.00600 -0.00100
S1 0.01200 0.02600 0.02700 0.00900 0.01300 0.00100
S2 0.03100 0.00900 0.01100 0.00800 -0.00600 -0.00200
S3 0.00600 0.02200 0.01700 -0.00200 0.01000 -0.00200
S4 0.02300 0.01400 0.03000 0.00500 -0.00500 0.00500
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
Tl1 0.05230 0.31210 0.16280 0.02730
Tl2 0.10110 0.05570 0.73560 0.02530
As1 0.19480 0.83510 0.22700 0.01600
As2 0.13530 0.58630 0.53400 0.01900
S1 0.12200 0.31100 0.71500 0.02000
S2 0.15100 0.55700 0.18800 0.01900
S3 0.16700 0.78800 0.57500 0.01400
S4 0.18300 0.03900 0.27100 0.02400
loop_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 AMCSD 0014720
