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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/9/01/28/9012866.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_9012866
loop_
_publ_author_name
'Graeser, S.'
'Schwander, H.'
'Wulf, R.'
'Edenharter, A.'
_publ_section_title
;Erniggliite (Tl2SnAs2S6), a new mineral from Lengenbach, Binntal
 (Switzerland): description and crystal structure determination based on data
 from synchrotron radiation Locality: Lengenbach, Binntal, Switzerland
;
_journal_name_full
'Schweizerische Mineralogische und Petrographische Mitteilungen'
_journal_page_first              293
_journal_page_last               305
_journal_volume                  72
_journal_year                    1992
_chemical_compound_source        'Lengenbach, Binntal, Switzerland'
_chemical_formula_sum            'As2 S6 Sn Tl2'
_chemical_name_mineral           Erniggliite
_space_group_IT_number           147
_symmetry_space_group_name_Hall  '-P 3'
_symmetry_space_group_name_H-M   'P -3'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_length_a                   6.680
_cell_length_b                   6.680
_cell_length_c                   7.164
_cell_formula_units_Z            1
_cell_volume                     276.847
_database_code_amcsd             0015406
_exptl_crystal_density_diffrn    5.217
_cod_original_formula_sum        'Sn Tl2 As2 S6'
_cod_database_code               9012866
loop_
_space_group_symop_operation_xyz
x,y,z
y,-x+y,-z
-x+y,-x,z
-x,-y,-z
-y,x-y,z
x-y,x,-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
Sn 0.00770 0.00770 0.01560 0.00390 0.00000 0.00000
Tl 0.04610 0.04610 0.02080 0.02310 0.00000 0.00000
As 0.01630 0.01630 0.01570 0.00810 0.00000 0.00000
S 0.02690 0.01020 0.01800 0.00650 0.00560 0.00150
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
Sn 0.00000 0.00000 0.00000 0.01030
Tl 0.33333 0.66667 0.38230 0.03770
As 0.33333 0.66667 0.92660 0.01610
S 0.20510 0.33460 0.76840 0.01960
loop_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 AMCSD 0015406
