#------------------------------------------------------------------------------
#$Date: 2024-05-16 08:36:09 +0200 (Thu 16 de May de 2024) $
#$Revision: 291877 $
#$URL: svn://www.crystallography.net/cod/cif/9/01/28/9012869.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_9012869
loop_
_publ_author_name
'Graeser, S.'
'Schwander, H.'
'Wulf, R.'
'Edenharter, A.'
_publ_section_title
;
 Stalderite TlCu(Zn,Fe,Hg)2As2S6 - a new mineral related to routhierite:
 description and crystal structure determination
;
_journal_name_full
'Schweizerische Mineralogische und Petrographische Mitteilungen'
_journal_page_first              337
_journal_page_last               345
_journal_volume                  75
_journal_year                    1995
_chemical_compound_source
'Lengenbach, Binntal, Ct. Valais, Switzerland'
_chemical_formula_sum            'As2 Cu Fe0.46 Hg0.38 S6 Tl Zn1.16'
_chemical_name_mineral           Stalderite
_space_group_IT_number           121
_symmetry_space_group_name_Hall  'I -4 2'
_symmetry_space_group_name_H-M   'I -4 2 m'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_length_a                   9.865
_cell_length_b                   9.865
_cell_length_c                   10.938
_cell_formula_units_Z            4
_cell_volume                     1064.467
_database_code_amcsd             0015409
_exptl_crystal_density_diffrn    4.917
_cod_original_formula_sum        'Tl Cu (Zn1.16 Fe.46 Hg.38) As2 S6'
_cod_database_code               9012869
loop_
_space_group_symop_operation_xyz
x,y,z
1/2+x,1/2+y,1/2+z
-y,-x,z
1/2-y,1/2-x,1/2+z
y,-x,-z
1/2+y,1/2-x,1/2-z
-x,y,-z
1/2-x,1/2+y,1/2-z
-x,-y,z
1/2-x,1/2-y,1/2+z
y,x,z
1/2+y,1/2+x,1/2+z
-y,x,-z
1/2-y,1/2+x,1/2-z
x,-y,-z
1/2+x,1/2-y,1/2-z
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
_atom_site_U_iso_or_equiv
Tl 0.00000 0.00000 0.35010 1.00000 0.04530
Cu 0.00000 0.50000 0.25000 1.00000 0.00960
Zn 0.22530 0.50000 0.50000 0.58000 0.01830
Fe 0.22530 0.50000 0.50000 0.23000 0.01830
Hg 0.22530 0.50000 0.50000 0.19000 0.01830
As 0.26280 0.26280 0.24950 1.00000 0.01770
S1 0.10100 0.33850 0.38010 1.00000 0.01480
S2 0.12650 0.12650 0.13300 1.00000 0.01430
loop_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 AMCSD 0015409
