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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/9/01/34/9013499.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_9013499
loop_
_publ_author_name
'Balic-Zunic T'
'Karanovic, L.'
'Poleti, D.'
_publ_section_title
;
 Crystal structure of picotpaulite, TlFe2S3, from Allchar, FYR Macedonia
;
_journal_name_full               'Acta Chimica Slovenica'
_journal_page_first              801
_journal_page_last               809
_journal_volume                  55
_journal_year                    2008
_chemical_compound_source        'Allchar, FYR Macedonia'
_chemical_formula_sum            'Fe2 S3 Tl'
_chemical_name_mineral           Picotpaulite
_space_group_IT_number           63
_symmetry_space_group_name_Hall  '-C 2c 2'
_symmetry_space_group_name_H-M   'C m c m'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_length_a                   9.083
_cell_length_b                   10.754
_cell_length_c                   5.412
_cell_formula_units_Z            4
_cell_volume                     528.636
_database_code_amcsd             0011971
_exptl_crystal_density_diffrn    5.180
_cod_original_formula_sum        'Tl Fe2 S3'
_cod_database_code               9013499
loop_
_space_group_symop_operation_xyz
x,y,z
1/2+x,1/2+y,z
x,-y,1/2+z
1/2+x,1/2-y,1/2+z
-x,y,1/2-z
1/2-x,1/2+y,1/2-z
-x,y,z
1/2-x,1/2+y,z
x,-y,-z
1/2+x,1/2-y,-z
x,y,1/2-z
1/2+x,1/2+y,1/2-z
-x,-y,1/2+z
1/2-x,1/2-y,1/2+z
-x,-y,-z
1/2-x,1/2-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
Tl 0.04500 0.06000 0.02900 0.00000 0.00000 0.00000
Fe 0.02000 0.03700 0.00400 0.00000 0.00000 -0.00100
S1 0.02200 0.02800 0.00800 0.00000 0.00000 0.00000
S2 0.02500 0.04600 0.01400 -0.01300 0.00000 0.00000
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
Tl 0.50000 0.16090 0.25000 0.04480
Fe 0.35180 0.50000 0.00000 0.02030
S1 0.50000 0.62120 0.25000 0.01900
S2 0.21910 0.38270 0.25000 0.02800
loop_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 AMCSD 0011971
