#------------------------------------------------------------------------------
#$Date: 2024-05-29 15:00:33 +0100 (Wed, 29 May 2024) $
#$Revision: 292100 $
#$URL: svn://www.crystallography.net/cod/cif/9/01/77/9017707.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_9017707
loop_
_publ_author_name
'Biagioni, C.'
'Bindi, L.'
'Nestola, F.'
'Cannon, R.'
'Roth, P.'
'Raber, T.'
_publ_section_title
;
 Ferrostalderite, CuFe2TlAs2S6, a new mineral from Lengenbach, Switzerland:
 occurrence, crystal structure, and emphasis on the role of iron in sulfosalts
;
_journal_name_full               'Mineralogical Magazine'
_journal_page_first              175
_journal_page_last               186
_journal_volume                  80
_journal_year                    2016
_chemical_compound_source
'Lengenbach quarry, Binn Valley, Wallis, Switzerland'
_chemical_formula_sum
'Ag0.3 As1.96 Cu0.75 Fe1.36 Hg0.06 S6 Sb0.04 Tl Zn0.53'
_chemical_name_mineral           Ferrostalderite
_space_group_IT_number           121
_space_group_name_Hall           'I -4 2'
_space_group_name_H-M_alt        'I -4 2 m'
_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                   9.8786
_cell_length_b                   9.8786
_cell_length_c                   10.8489
_cell_formula_units_Z            4
_cell_volume                     1058.709
_database_code_amcsd             0020619
_exptl_crystal_density_diffrn    4.713
_cod_data_source_file            inputs/fixed/downloads/18/18614.cif
_cod_data_source_block           18614
_cod_original_formula_sum
'Cu.75 Zn.53 Fe1.36 Ag.3 Hg.06 Tl (As1.96 Sb.04) S6'
_cod_database_code               9017707
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_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
CuM1 0.01490 0.01490 0.03330 0.00000 0.00000 0.00000
ZnM1 0.01490 0.01490 0.03330 0.00000 0.00000 0.00000
FeM2 0.03250 0.02220 0.02200 0.00000 0.00000 -0.00090
AgM2 0.03250 0.02220 0.02200 0.00000 0.00000 -0.00090
ZnM2 0.03250 0.02220 0.02200 0.00000 0.00000 -0.00090
HgM2 0.03250 0.02220 0.02200 0.00000 0.00000 -0.00090
Tl 0.05930 0.05930 0.02520 -0.01780 0.00000 0.00000
As 0.01720 0.01720 0.01960 -0.00030 0.00090 0.00090
Sb 0.01720 0.01720 0.01960 -0.00030 0.00090 0.00090
S1 0.02000 0.02010 0.02140 0.00540 0.00210 -0.00160
S2 0.02300 0.02300 0.01760 -0.00190 -0.00180 -0.00180
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
CuM1 0.00000 0.50000 0.25000 0.75000 0.02100
ZnM1 0.00000 0.50000 0.25000 0.25000 0.02100
FeM2 0.22410 0.50000 0.50000 0.68000 0.02560
AgM2 0.22410 0.50000 0.50000 0.15000 0.02560
ZnM2 0.22410 0.50000 0.50000 0.14000 0.02560
HgM2 0.22410 0.50000 0.50000 0.03000 0.02560
Tl 0.00000 0.00000 0.34889 1.00000 0.04790
As 0.26343 0.26343 0.24860 0.98000 0.01800
Sb 0.26343 0.26343 0.24860 0.02000 0.01800
S1 0.10170 0.34100 0.37900 1.00000 0.02070
S2 0.12870 0.12870 0.13000 1.00000 0.02130
loop_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 AMCSD 0020619