Mineralogical Magazine, June 2012, Vol. 76(3), pp. 743–750

Debattistiite, Ag9Hg0.5As6S12Te2, a new Te-bearing
sulfosalt from Lengenbach quarry, Binn valley,
Switzerland: description and crystal structure
A. GUASTONI1, L. BINDI2,3 AND F. NESTOLA4,*
1

Museo di Mineralogia, Università degli Studi di Padova, Palazzo Cavalli, Via Matteotti 30, I-35121, Padova, Italy
Dipartimento di Scienze della Terra, Università degli Studi di Firenze, Via G. La Pira 4, I-50121 Firenze, Italy
3
CNR Istituto di Geoscienze e Georisorse, Sezione di Firenze, Via G. La Pira 4, I-50121 Firenze, Italy
4
Dipartimento di Geoscienze, Università degli Studi di Padova, Via Gradenigo 6, I-35131 Padova, Italy
2[Received 13 March 2012; Accepted 2 May 2012; Associate Editor: Giancarlo Della Ventura]
ABSTRACT

Debattistiite, ideally Ag9Hg0.5As6S12Te2, is a new mineral (IMA-CNMNC 2011-098) from theLengenbach quarry in the Binn Valley, Valais, Switzerland. It occurs as very rare tabular euhedral
crystals up to 150 mm across in cavities in dolomitic marble, associated with realgar, rutile,
trechmannite and hutchinsonite. Debattistiite is opaque with a metallic lustre and a grey streak. It isbrittle; the Vickers hardness (VHN25) is 80 kg mm 2 (range: 65 94), corresponding to a Mohs
hardness of 2 2. In reﬂected light debattistiite is dark grey, highly bireﬂectant and weakly pleochroic
from dark grey to a slightly greenish grey. Between crossed polars it is highly anisotropic withbrownish to blue rotation tints. Internal reﬂections are absent. Reﬂectance percentages for the four
COM wavelengths (Rmin and Rmax) are 27.2, 34.5 (471.1 nm), 25.5, 31.0 (548.3 nm), 22.9, 28.4
(586.6 nm), and 20.1, 25.2 (652.3 nm), respectively.
Debattistiite is triclinic, space group P1̄, with a = 7.832(5), b = 8.606(4), c = 10.755(5) Å, a =95.563(9), b = 95.880(5), g = 116.79(4)º, V = 635.3(6) Å3 and Z = 1. The crystal structure [R1 = 0.0826
for 795 reﬂections with I > 2s(I)] consists of corner-sharing AsS3 pyramids forming three-membereddistorted rings linked by Ag atoms in triangular or tetrahedral coordination.
The ﬁve strongest powder-diffraction lines [d in Å (I/I0) (hkl)] are as follows: 10.56 (6) (001); 3.301(5) (2̄12); 2.991 (4) (21̄2); 2.742 (2̄1̄1) and 2.733 (10) (2̄30). A mean of nine electron microprobe
analyses gave: Ag 44.88, Hg 4.49, As 20.77, S 17.72, Te 11.82; total 99.68 wt.%, which corresponds toAg9.02Hg0.49As6.012S11.98Te2.01, on the basis of 29.5 atoms. The new mineral is named for Luca De
Battisti, a systematic mineralogist and expert on the minerals of Lengenbach quarry.
K EY WORDS : debattistiite, new mineral, sulfosalts, tellurium, Lengenbach, Switzerland.

Introduction
LENGENBACH quarry in the Binn Valley, Valais, is
one of the most famous mineral localities in
Switerland and is well known for rare Pb-Cu-Ag-* E-mail: fabrizio.nestola@unipd.it
DOI: 10.1180/minmag.2012.076.3.21# 2012 The Mineralogical Society

As-Tl bearing sulfosalts. It is the type locality forthe rare thallium-bearing sulfosalts dalnegroite,
edenharterite, erniggliite, gabrielite, hatchite,hutchinsonite, imhoﬁte, jentschite, rathite,sartorite, sicherite, stalderite and wallisite(Hofmann et al., 1993; Graeser et al., 2008;
Nestola et al., 2010; Bindi et al., 2011).
Tellurium-bearing minerals are very rare at thequarry. The presence of tellurium was noted byGraeser et al. (2008). Tellurium-rich canﬁeldite

A. GUASTONI ET AL.

was subsequently reported by Bindi et al. (2012).
Debattistiite is the second tellurium-bearing
sulfosalt from Lengenbach.
Debattistiite has been identiﬁed in two specimens which were found in zone 1 of the quarry in1996 (Greaser et al., 2008). It occurs with realgar,
rutile, trechmannite and hutchinsonite in dolomitic marble. Debattistiite was approved as a newmineral by the IMA Commission (IMA 2011098). The mineral name honours Luca De Battisti(b. 1958), a systematic mineralogist and expert on
Lengenbach minerals. He discovered the newmineral dalnegroite (Nestola et al., 2010) in 2009
and also collected the specimens of debattistiite.
He has published several descriptive articles onminerals and new ﬁnds from this famous locality(e.g. Guastoni and De Battisti, 2006). Holotype
material is deposited in the mineralogicalcollections of the Museum of Mineralogy of the
Department of Geosciences at the University of
Padova, Italy, under catalogue number MMP
M10680. To our knowledge, debattistiite has nosynthetic analogues.

The density could not be measured because of thesmall grain size. Micro-indentation measurements
carried out with a Vickers microhardness tester
using a load of 25 g gave a mean value of
80 kg mm 2 (range: 65 94) corresponding to a
Mohs hardness of 2 2.
In plane-polarized incident light, debattistiite isdark grey, highly bireﬂectant and weakly
pleochroic varying from dark grey to slightly
greenish grey. Between crossed polars, debattistiite is highly anisotropic, with brownish to blue
rotation tints. Internal reﬂections are absent andthere is no optical evidence of growth zonation.
Reﬂectance measurements were performed in
air using a Zeiss MPM-200 microphotometerequipped with an MSP-20 system processor on a
Zeiss Axioplan ore microscope. The ﬁlament
temperature was approximately 3350 K. An
interference ﬁlter was adjusted to select four
wavelengths for measurement (471.1, 548.3,
586.6 and 652.3 nm). Readings were taken fromthe specimen and an SiC calibration standard in thesame conditions. The diameter of the measurement
spot was 0.1 mm. Reﬂectance percentages, Rminand Rmax, are 27.2, 34.5 (471.1 nm), 25.5, 31.0
(548.3 nm), 22.9, 28.4 (586.6 nm) and 20.1, 25.2
(652.3 nm), respectively.

Physical and optical properties
Debattistiite occurs as very rare euhedral tabular
crystals, up to 150 mm in size, in cavities in
dolomitic marble (Fig. 1). The crystals resemble
wallisite and are closely associated with realgar,
rutile, trechmannite and hutchinsonite.
Debattistiite is black with a grey streak. It is
opaque in transmitted light and has a metallic
lustre. No cleavage was observed and the fractureis uneven. The calculated density using theempirical formula (see below) is 5.647 g cm 3.

X-ray crystallography and crystal structure
determination

FIG. 1. A backscattered-electron image of debattistiite
crystals (bright) in dolomite matrix.

744

A crystal fragment (70650640 mm) was
selected for an X-ray single-crystal diffraction
study which was carried out on a STOE-STADIIV CCD single-crystal diffractometer (Table 1).
No systematic absences were observed in thecollected data set, leading to the choice of spacegroups P1 and P1̄. Statistical tests on the
distribution of |E| values (|E2 1| = 0.965)
indicated the presence of an inversion centre,
suggesting space group P1̄. The positions of theheavy atoms were determined by the chargeﬂipping method (Oszlányi and Süto, 2008) using
the JANA2006 software package (Petřı́ček et al.,2006). A least-squares reﬁnement on F2 using
these heavy-atom positions and isotropic temperature factors produced an R factor of 0.184.
Three-dimensional difference-Fourier syntheses
yielded the position of the remaining S atoms.
The JANA2006 program (Petřı́ček et al., 2006)
was used to reﬁne the structure.
Of the seven anion positions, one was found tobe almost fully occupied by Te [Te0.93(1)S0.07]. It
is important to note that the Ag4 and the Hg

DEBATTISTIITE, A NEW TE-BEARING SULFOSALTTABLE 1. Crystallographic data and reﬁnement parameters for debattistiite.
Crystal data
Ideal formula
Crystal system
Space group
Unit-cell volume (Å3)
Z
Crystal size (mm)Ag9Hg0.5As3S12Te2
triclinic
P1̄
7.832(5) 8.606(4) 10.755(5)95.563(9) 95.880(5) 116.79(4)635.3(6)10.07060.05060.040

Data collection
Diffractometer
Temperature (K)Radiation, wavelength (Å)
2y max for data collection (º)
Crystal-detector distance (mm)h, k, l ranges
Axis, frames, width (º), time per frame (s)Total reflections collected
Unique reflections (Rint)
Unique reflections I > 2s(I)Data completeness to ymax (%)
Absorption correction method

STOE-STADI IV CCD
298(3)
MoKa, 0.71073
86.18
50
12?12, 7?16, 16?20
o–j, 1380, 1.00, 25
8404
5635 (0.125)
795
99.2
X-RED and X-SHAPE

Structure refinement
Refinement method
Data/restraints/parameters
R1 [I > 2s(I)], wR2 [I > 2s(I)]R1 all, wR2 allGoodness-of-fit on F2
Largest diff. peak and hole (e Å 3)

Full-matrix least-squares on I
795/0/133
0.0826, 0.1733
0.1012, 0.2104
0.700
3.05, 4.99

Unit-cell parameters (Å, º)

Rint = (n/n 1)1/2[F2o Fo (mean)2]/SF2o
R1 = S||Fo| |Fc||/S|Fo|; wR2 = {S[w(F2o F2c )2]/S[w(F2o)2]}1/2;* w = 1/[s2(F2o) + (aP)2 + bP], where P = (max(F2o,0) + 2F2c )/3;
GooF = {S[w(F2o F2c )2]/(n p)}1/2
where n is the number of reﬂections and p is the number of reﬁned parameters.

positions, which are very close (separation
1.137 Å), are only partially (50%) occupied(Table 2). The occupancy of these sites wasallowed to vary and they were found to be 50%
occupied (the analytical uncertainty of theoccupancy values is 0.02). After this had been
determined, the occupancy of these sites was ﬁxed
at 50% in the structure reﬁnement. There is,therefore, a statistical distribution between them(see below). Neutral scattering curves for Ag, Hg,
As, S and Te were taken from the International
Tables for X-ray Crystallography (Ibers andHamilton, 1974). At the last stage of thereﬁnement, with anisotropic atomic displacement745

parameters for all atoms and no constraints, thereﬁnement converged at R1 = 0.0826 for 795
observed reﬂections (2s(I) level) and 133
parameters, and at R1 = 0.1012 for all 5623
independent reﬂections. The relatively small sizeof the crystal and its poor quality accounts for thesigniﬁcant difference between the total number of
unique reﬂections measured and those having I >2s(I).
Inspection of the difference-Fourier map
revealed maximum positive and negative peaksof 3.05 and4.99 e Å 3 , respectively.
Experimental details and R indices are listed inTable 1. Fractional atom coordinates and isotropic

A. GUASTONI ET AL.

TABLE 2. Atoms, Wyckoff symbol, site occupancy, fractional atom coordinates (Å) and isotropic atomic
displacement parameters (Å2) for debattistiite.
Atom

Wyckoff

Site occupancy

x/a

y/b

z/c

Ueq

Ag1
Ag2
Ag3
Ag4
Hg4
Ag5
As1
As2
As3
S1
S2
S3
S4
S5
S6
Te1

2i
2i
2i
2i
1h
2i
2i
2i
2i
2i
2i
2i
2i
2i
2i
2i

Ag1.00Ag1.00Ag1.00Ag0.50Hg0.50Ag1.00As1.00As1.00As1.00
S1.00
S1.00
S1.00
S1.00
S1.00
S1.00
Te1.86(2)S0.14

0.0372(4)0.5761(4)0.2110(4)0.5814(6)
0.5248(4)0.1403(4)0.2694(4)0.0383(4)0.165(1)0.052(1)0.1406(9)0.344(1)0.570(1)0.219(1)0.3521(3)0.5057(3)0.9562(4)0.6290(3)0.5688(5)
0.2238(4)0.9740(4)0.6768(4)0.1421(4)0.7423(9)0.1946(9)0.3513(8)0.908(1)0.4765(9)0.929(1)0.7157(3)0.3695(3)0.3442(3)0.1574(4)0.6241(4)
0.1972(4)0.3703(3)0.1302(3)0.1233(3)0.3469(8)0.3412(9)0.1274(7)0.1133(8)0.1487(9)0.1780(8)0.4993(2)0.0453(9)0.060(1)0.067(1)0.019(1)0.024(2)0.079(1)0.0205(8)0.0237(8)0.0190(7)0.028(2)0.032(2)0.016(2)0.030(2)0.028(2)0.024(2)0.0258(8)displacement parameters are reported in Table 2(anisotropic atomic displacement parameters arelisted in the accompanying CIF). Bond distances
are given in Table 3. Calculated X-ray powder
diffraction data, computed using the atom
coordinates and occupancies reported in Table 2,
are listed in Table 4. Structure factors and acrystallographic information ﬁle have been deposited with the Principal Editors of Mineralogical
Magazine and are available at http://www.
minersoc.org/pages/e_journals/dep_mat.html.

Chemical composition
A preliminary chemical analysis by energydispersive spectrometry was performed using a
JEOL-5610 LV scanning electron microscope at
the Museum of Natural History of Milan. The
chemical composition was determined by wavelength-dispersive spectrometry (WDS) using a
CAMECA-CAMEBAX electron microprobe.
Major and minor elements were determined at
15 kV accelerating voltage and 15 nA beam

TABLE 3. Selected bond distances (Å) for debattistiite.
As1 S6S1
S2<As1 S>2.265(9)2.289(8)2.329(8)2.294

As2 S5S1
S4<As2 S>2.249(8)2.314(9)2.327(8)2.297

As3 S3S4S2<As1 S>2.275(7)2.317(9)2.317(9)2.303

Ag1 S1
S3
Te1
Te1<Ag1 S>2.664(8)2.670(8)2.860(4)2.950(4)2.786

Ag2 S4Te1
Te1

2.662(9)2.853(4)2.928(4)Ag3 S6
S5
S3

2.539(8)2.589(7)2.671(7)<Ag2 S>

2.814<Ag3 S>

2.600

Ag4 S5
S2
Te1
Te1<Ag4 S>2.516(9)2.623(9)2.916(5)2.947(5)2.751

Hg4 Te1
Te1<Hg Te>2.594(2)2.594(3)2.594

Ag5 S6S3
S52.560(8)2.571(7)2.675(8)<Hg Te>2.594<Ag5 S>2.6025746

DEBATTISTIITE, A NEW TE-BEARING SULFOSALTTABLE 4. Calculated X-ray powder diffraction data for debattistiite.
Irel

dcalc

h

k

l

Irel

dcalc

h

k

l

62
10
15
12
6
6
8
5
14
8
14
14
47
7
15
10
11
13
40
10
11
18
95
100
31
6
10
6
21
6

10.5585
7.58186.96306.8961
6.26485.38264.26344.17073.51953.4481
3.39803.34533.30103.28883.12933.02633.0123
2.99722.99062.94492.86802.81552.74192.73292.63962.62652.61802.61402.61292.6016

0
0
1̄
1
1̄
1
1̄
1
0
2
0
0
2̄
2
2
1
0
1̄
2
1
0
0
2̄
2̄
0
1
2̄
1̄
1̄
1

0
1
1
0
0
0
2
1̄
0
0
2
2̄
1
2̄
0
1
1
1̄
1̄
0
2
2̄
1̄
3
0
3̄
3
2
0
2

1
0
0
0
1
1
0
2
3
0
1
2
2
1
1
2
3
3
2
3
2
3
1
0
4
2
1
3
4
1

25
14
11
14
15
9
7
6
8
7
20
6
26
5
8
6
7
8
10
6
5
5
6
5
5
8
8
9
22

2.48002.45762.39412.35122.29782.24212.11592.1141
2.09262.0521
1.9514
1.92171.9202
1.90991.8981
1.88171.8583
1.83791.75981.75881.70581.69881.65051.64441.60441.51010.77230.77100.7710

1
1̄
0
0
2̄
3
1̄
2̄
2̄
1
4̄
3
0
1
4̄
4̄
2̄
2̄
0
3̄
1̄
1
4̄
4
2
2
5̄
6̄
3̄

1
1̄
2
2̄
1
2̄
3̄
3
1̄
3̄
2
3̄
4̄
4̄
1
3
3
1̄
0
3
4
1̄
2
4̄
5̄
3̄
6̄
1
3

3
4
3
4
4
2
1
3
4
4
1
3
1
3
1
1
4
5
6
4
3
6
4
2
3
6
5
12
13

The calculated X-ray powder pattern was computed on the basis of a = 7.832(5), b = 8.606(4),c = 10.755(5) Å, a = 95.563(9), b = 95.880(5), g = 116.79(4)º, and with the atomic coordinatesand occupancies reported in Table 2. The ﬁve strongest lines are indicated in bold face.

current with a 1 mm beam diameter using 15 s
counting times for both peaks and background.
The X-ray lines used for the WDS analyses wereas follows: SKa, FeKa, CuKa, ZnKa, AsLa,
SeLa, TeLa, AgLa, SbLb, PbMa, BiMb, andHgLa. The elements Fe, Cu, Zn, Se, Sb, Pb and Bi
were at or below the limit of detection of theelectron microprobe (0.01 wt.%). The estimatedanalytical precision for the remaining elements is0.13 for Ag, 0.09 for As, 0.08 for S, 0.06 forTe and 0.04 for Hg. The standards employed
were Ag metal for Ag, elemental Te for Te,
synthetic As2S3 for As, cinnabar for Hg and pyrite
for S. The crystal fragment was found to behomogeneous to within analytical error. The
average chemical composition (nine analyses on
different spots), and the wt.% ranges for theelements is reported in Table 5. On the basis of
29.5 atoms, the empirical formula for debattistiite
is Ag9.01Hg0.49As6.01S11.98Te2.01. The simpliﬁed
ideal formula is Ag9Hg0.5As6S12Te2, which
requires: Ag 44.93, Hg 4.64, As 20.81, S 17.81,
Te 11.81; total 100.00 wt.%.
Results and discussion
Description of the crystal structure
The crystal structure of debattistiite (Fig. 2)
consists of three corner-sharing AsS3 pyramids
forming distorted rings that are linked by Ag
polyhedra. A similar feature is present in the
structure of trechmannite, AgAsS2 (Matsumoto
and Nowacki, 1969). In detail, Ag3 and Ag5 link
three S atoms with mean bond distances of 2.600

747

A. GUASTONI ET AL.

TABLE 5. Electron-microprobe data (means and ranges in wt.% of elements on 9 analyses) with standard
deviations (1s) and analytical standards for debattistiite.
Element

Mean (wt.%)

Range

SD

Standard

Ag
Hg
As
S
Te
Total

44.88
4.49
20.77
17.72
11.82
99.68

44.43 45.26
4.11 4.68
20.21 21.30
17.19 18.01
11.44 12.09
98.96 100.68

0.13
0.04
0.09
0.08
0.06

Ag metalcinnabarsynthetic As2S3
pyriteelemental Te

and 2.602 Å (Table 3). These values are inexcellent agreement with those observed forsilver atoms in triangular coordination in the
structure of minerals of the pearceite polybasitegroup (Bindi et al., 2006, 2007; Evain et al., 2006).
The Ag2 links to one S and two Te/S atoms (i.e.
the Te1 position) in a distorted triangulararrangement. The Ag1 and Ag4 sites have aninteresting crystal-chemical environment, with adistorted tetrahedral coordination with 2 S and
2 Te/S atoms. These tetrahedra are strongly
distorted with mean bond distances of 2.786 and2.751 Å (Table 3). It is noteworthy that the two
distances to S atoms are in keeping with thosereported for tetrahedrally coordinated silver atoms
in the structure of minerals of the pearceite–

polybasite group (Bindi et al., 2006, 2007; Evain etal., 2006) and the two longest Te distances are
similar to those reported in the hessite structure(2.8415(7) 3.034(1) Å; Van der Lee and de Boer,
1993).
The Hg atom is in a nearly perfect linear
coordination with two Te/S atoms. The mean
distance of 2.594 Å is greater than that in fettelite(<Hg S> = 2.395 Å; Bindi et al., 2009) andvalues reported in synthetic [Hg{S(CH2)2NH3}2](C1)2 (<Hg S>: 2.333 and 2.338 Å; Kim et al.,2002). This reﬂects the larger radius of Te incomparison to S. It is important to note that theAg4 and the Hg positions (separation 1.137 Å) arepartially occupied (50%). Thus there is astatistical distribution (50:50) between

FIG. 2. The crystal structure of debattistiite projected down [100]. The Ag, Hg, As, S and Te atoms are indicated as
white, red, black, yellow and orange spheres, respectively. The long As S distances (lone pairs) are depicted using
dashed lines. The unit cell is outlined.

748

DEBATTISTIITE, A NEW TE-BEARING SULFOSALT

Hg(Te,S)2 and AgS2(Te,S)2 polyhedra in the
structure (Fig. 3).
The Ag1 Ag1 and Ag4 Ag4 distances of 2.83
and 2.76 Å, respectively, are similar to thosereported in face centred cubic silver (RAg Ag =2.89 Å; Suh et al., 1988) and hexagonal close
packed silver (RAg Ag = 2.93 Å; Petruk et al.,1970).

formed at temperatures close to 400ºC in a skarn
deposit (Cook and Ciobanu, 2003). These data
show that estimating the temperature of formation
is difﬁcult for sulfotellurides due to the rarity or
absence of thermodynamic data and the wide
variety of geological environments in which theyoccur (Novoselov et al., 2006). Recent work by
Voudouris et al. (2011) indicates that sulfotellurides and cervelleite-like phases could haveexsolved from galena during cooling below
200ºC. These authors suggest that the initial
temperatures for the formation of sulfotellurides
could be close to 300ºC. Oberthür and Weiser(2008) studied an assemblage of Au-Bi-Te-S
minerals (joseite-A, joseite-B and hessite) andproposed that such an assemblage can form in
reducing conditions at relatively low fS2 and fTe2
at temperatures of ~340ºC.
The Lengenbach mineralization is in a Triassic
dolostone marble which formed during greenschist to lower amphibolite facies Alpine metamorphism in the temperature range 400 500ºC.
Metamorphic processes remobilized the primarymineralization, which was originally a stratiform
carbonate-hosted orebody (Vokes, 1971;
Hofmann and Knill, 1996). Cooling of sulﬁdemelts led to the formation of massive to wellcrystallized sulﬁdes and sulfosalts from aqueoushydrothermal ﬂuids at estimated temperatures>330ºC (Hofmann, 1994). It is therefore
suggested that debattistiite formed from hydrothermal solutions at similar temperatures to thosereported for the other Lengenbach sulfosalts.

Possible origin and mineral association
Debattistiite is the second Te-bearing mineral to befound at Lengenbach after Te-bearing canﬁeldite(Bindi et al., 2012). It occurs with trechmannite
and hutchinsonite in dolomitic marble. In hydrothermal quartz veins, tellurium is found in
tellurides such as muthmannite, krennerite,
petzite and calaverite. The formation of sulfotellurides in hydrothermal systems indicates a relatively
low fTe2, insufﬁcient for the formation of most Sfree tellurides (Novoselov et al., 2006). Estimatesof the crystallization temperatures for sulfotellurides such as cervelleite, Ag4TeS, have been
proposed as >270ºC by Karup-Møller (1976) and
160 260ºC by Helmy (1999). Metastable sulfotellurides in association with native tellurium arethought to have formed at temperatures between
100 and 160ºC (Maslennikov, 1999). On the basisof their textural relationships and mineral associations it is thought that cervelleite and asulfotelluride with the formula Ag 2Cu2TeS

Acknowledgements
The research was supported by a grant from the‘‘progetto d’Ateneo 2006, University of Padova’’to FN. We thank Federico Pezzotta of Natural
History Museum of Milan for the preliminary
analyses by SEM and Michele Zilioli for his
useful contribution in obtaining SEM images. The
two referees S. Mills and F. Laufek are thanked
for their helpful revisions.
FIG. 3. The crystal-chemical environment of the Ag4 siteand Hg atoms. The Ag, Hg, S and Te atoms are indicatedas white, red, yellow and orange spheres, respectively.
The Ag4 site and Hg are very close (separation
1.137 Å), so there is a statistical distribution (50:50)
between Hg(Te,S)2 and AgS2(Te,S)2 polyhedra in the
structure. The Hg (Te,S) distances are indicated using
solid lines whereas the Ag S and the Ag (Te,S)
distances are indicated using dashed lines.

References
Bindi, L., Evain, M. and Menchetti, S. (2006)
Temperature dependence of the silver distribution
in the crystal structure of natural pearceite,(Ag,Cu) 16 (As,Sb) 2 S 11 . Acta Crystallographica,
B62, 212 219.
Bindi, L., Evain, M. and Menchetti, S. (2007) Complex
twinning, polytypism and disorder phenomena in the749

A. GUASTONI ET AL.

crystal structures of antimonpearceite and arsenpolybasite. The Canadian Mineralogist, 45, 321 333.
Bindi, L., Keutsch, F.N., Francis, C.A. and Menchetti, S.
(2009) Fettelite, [Ag6As2S7][Ag10HgAs2S8] from
Chañarcillo, Chile: crystal structure, pseudosymmetry, twinning, and revised chemical formula.
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Bindi, L., Nestola, F., Guastoni, A. and Secco, L. (2011)
The crustal structure of dalnegroite, Tl5 xPb2x(As,Sb)21 xS34: a masterpiece of structural complexity. Mineralogical Magazine, 74, 999 1012.
Bindi, L., Nestola, F., Guastoni, A., Zorzi, F., Peruzzo, L.
and Raber T. (2012) Tellurian canﬁeldite, AgSn(S,Te),from Lengenbach quarry, Binntal, Canton Valais,
Switzerland: occurrence, description and crustal
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Cook, N.J. and Ciobanu, C.L. (2003) Cervelleite,
Ag4TeS, from three localities in Romania, substitution of Cu, and the occurrence of the associatedphase Ag2Cu2TeS. Neues Jahrbuch für Mineralogie,
Monatshefte, 2003, 321 336.
Evain, M., Bindi, L. and Menchetti, S. (2006) Structuralcomplexity in minerals: twinning, polytypism anddisorder in the crystal structure of polybasite,(Ag,Cu) 16 (Sb,As) 2 S 11 . Acta Crystallographica,
B62, 447 456.
Graeser, S., Cannon, R., Drechsler, E., Raber, T. andRoth, P. (2008) Faszination Lengenbach AbbauForschung-Mineralien 1958 2008. Kristallographik
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Redetermination of the structure of hessite, Ag2TeIII. Acta Crystallographica, C49, 1444 1446.
Vokes, F.M. (1971) Some aspects of the regional
metamorphic mobilization of preexisting sulphide
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Voudouris P.C., Spry, P.G., Sakellaris, G.A. andMavrogonatos, C. (2011) A cervelleite-like mineraland other Ag-Cu-Te-S minerals [Ag2CuTeS and(Ag,Cu)2TeS] in gold-bearing veins in metamorphic
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169 183.

750

data_luca_audit_creation_method_chemical_name_systematic;?
;_chemical_name_common_chemical_melting_point_chemical_formula_moiety_chemical_formula_sum'Ag16 As6 Hg0 S12 Te2'_chemical_formula_weight

SHELXL-97?
?
?
2815.36loop__atom_type_symbol_atom_type_description_atom_type_scat_dispersion_real_atom_type_scat_dispersion_imag_atom_type_scat_source'Ag' 'Ag' -0.8971
1.1015'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4''As' 'As'
0.04992.0058'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4''S' 'S'
0.12460.1234'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4''Te' 'Te' -0.5308
1.6751'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4''Hg' 'Hg' -2.3894
9.2266'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'_symmetry_cell_setting_symmetry_space_group_name_H-M

?
?

loop_
_symmetry_equiv_pos_as_xyz'x, y, z''-x, -y, -z'_cell_length_a_cell_length_b_cell_length_c_cell_angle_alpha_cell_angle_beta_cell_angle_gamma_cell_volume_cell_formula_units_Z_cell_measurement_temperature_cell_measurement_reflns_used_cell_measurement_theta_min_cell_measurement_theta_max

7.832(5)8.606(4)10.755(5)95.563(9)95.880(5)116.79(4)635.3(6)1
293(2)?
?
?

_exptl_crystal_description_exptl_crystal_colour_exptl_crystal_size_max_exptl_crystal_size_mid_exptl_crystal_size_min_exptl_crystal_density_meas_exptl_crystal_density_diffrn

?
?
?
?
?
?
7.359

_exptl_crystal_density_method_exptl_crystal_F_000_exptl_absorpt_coefficient_mu_exptl_absorpt_correction_type_exptl_absorpt_correction_T_min_exptl_absorpt_correction_T_max_exptl_absorpt_process_details'not measured'1246
23.011?
?
?
?

_exptl_special_details;?
;_diffrn_ambient_temperature_diffrn_radiation_wavelength_diffrn_radiation_type_diffrn_radiation_source_diffrn_radiation_monochromator_diffrn_measurement_device_type_diffrn_measurement_method_diffrn_detector_area_resol_mean_diffrn_standards_number_diffrn_standards_interval_count_diffrn_standards_interval_time_diffrn_standards_decay_%_diffrn_reflns_number_diffrn_reflns_av_R_equivalents_diffrn_reflns_av_sigmaI/netI_diffrn_reflns_limit_h_min_diffrn_reflns_limit_h_max_diffrn_reflns_limit_k_min_diffrn_reflns_limit_k_max_diffrn_reflns_limit_l_min_diffrn_reflns_limit_l_max_diffrn_reflns_theta_min_diffrn_reflns_theta_max_reflns_number_total_reflns_number_gt_reflns_threshold_expression

293(2)
0.71073
MoK\a'fine-focus sealed tube'
graphite
?
?
?
?
?
?
?
8404
0.12470.7900
-12
12
-7
16
-16
20
2.93
43.09
5635
795
>2sigma(I)_computing_data_collection_computing_cell_refinement_computing_data_reduction_computing_structure_solution_computing_structure_refinement_computing_molecular_graphics_computing_publication_material?
?
?
?
'SHELXL-97 (Sheldrick, 1997)'?
?

_refine_special_details;
Refinement of F^2^ against ALL reflections. The weighted R-factor wR andgoodness of fit S are based on F^2^, conventional R-factors R are basedon F, with F set to zero for negative F^2^. The threshold expression ofF^2^ > 2sigma(F^2^) is used only for calculating R-factors(gt) etc. and is
not relevant to the choice of reflections for refinement. R-factors basedon F^2^ are statistically about twice as large as those based on F, and Rfactors based on ALL data will be even larger.
;_refine_ls_structure_factor_coef_refine_ls_matrix_type

Fsqd
full

_refine_ls_weighting_scheme
calc_refine_ls_weighting_details'calc w=1/[\s^2^(Fo^2^)+(0.0418P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'_atom_sites_solution_primary
direct_atom_sites_solution_secondary
difmap_atom_sites_solution_hydrogens
geom_refine_ls_hydrogen_treatment
mixed_refine_ls_extinction_methodnone_refine_ls_extinction_coef?
_refine_ls_number_reflns
5635_refine_ls_number_parameters
133_refine_ls_number_restraints0_refine_ls_R_factor_all
0.1012_refine_ls_R_factor_gt
0.0826_refine_ls_wR_factor_ref
0.2104_refine_ls_wR_factor_gt
0.1733_refine_ls_goodness_of_fit_ref
0.700_refine_ls_restrained_S_all0.700_refine_ls_shift/su_max
0.009_refine_ls_shift/su_mean
0.001
loop_
_atom_site_label_atom_site_type_symbol_atom_site_fract_x_atom_site_fract_y_atom_site_fract_z_atom_site_U_iso_or_equiv_atom_site_adp_type_atom_site_occupancy_atom_site_symmetry_multiplicity_atom_site_calc_flag_atom_site_refinement_flags_atom_site_disorder_assembly_atom_site_disorder_group
Ag1 Ag -0.0372(4) 0.5057(3) 0.3695(3) 0.0453(9) Uani 1 1 d . . .
Ag2 Ag 0.5761(4) 0.9562(4) 0.3442(3) 0.0600(10) Uani 1 1 d . . .
Ag3 Ag 0.2110(4) 0.6290(3) 0.1574(4) 0.0665(12) Uani 1 1 d . . .
Hg4 Hg 0.5000 0.5000 0.5000 0.0240(16) Uiso 0.50 2 d SP . .
Ag4 Ag 0.5814(6) 0.5688(5) 0.6241(4) 0.0192(10) Uiso 0.50 1 d P . .
Ag5 Ag 0.5248(4) 0.2238(4) 1.1972(4) 0.0787(14) Uani 1 1 d . . .
As1 As 0.1403(4) 0.9740(4) 0.3703(3) 0.0205(8) Uani 1 1 d . . .
As2 As -0.2694(4) 0.6768(4) 0.1302(3) 0.0237(8) Uani 1 1 d . . .
As3 As -0.0383(4) 1.1421(4) 0.1233(3) 0.0190(7) Uani 1 1 d . . .
S1 S -0.1650(10) 0.7423(9) 0.3469(8) 0.028(2) Uani 1 1 d . . .
S2 S 0.0524(11) 1.1946(9) 0.3412(9) 0.032(2) Uani 1 1 d . . .
S3 S -0.1406(9) 0.3513(8) 0.1274(7) 0.0161(16) Uani 1 1 d . . .
S4 S -0.3441(11) 0.9075(10) 0.1133(8) 0.030(2) Uani 1 1 d . . .
S5 S -0.5701(10) 0.4765(9) 0.1487(9) 0.028(2) Uani 1 1 d . . .
S6 S 0.2186(10) 0.9285(10) 0.1780(8) 0.0238(18) Uani 1 1 d . . .
Te1 Te 0.3521(3) 0.7157(3) 0.4993(2) 0.0258(8) Uani 0.942(10) 1 d P . .
SE1 S 0.3521(3) 0.7157(3) 0.4993(2) 0.0258(8) Uani 0.058(10) 1 d P . .
loop__atom_site_aniso_label_atom_site_aniso_U_11_atom_site_aniso_U_22_atom_site_aniso_U_33_atom_site_aniso_U_23_atom_site_aniso_U_13_atom_site_aniso_U_12

Ag1 0.0385(17) 0.0421(17) 0.061(2) 0.0058(15) 0.0020(15) 0.0253(15)Ag2 0.060(2) 0.066(2) 0.077(3) 0.0210(19) 0.0385(18) 0.0421(19)Ag3 0.0380(18) 0.0290(16) 0.146(4) 0.0166(19) 0.039(2) 0.0221(15)Ag5 0.0334(18) 0.048(2) 0.174(4) 0.040(2) 0.046(2) 0.0255(16)As1 0.0165(16) 0.0228(17) 0.027(2) 0.0048(14) 0.0038(14) 0.0135(14)As2 0.0103(15) 0.0104(15) 0.052(3) 0.0120(15) 0.0102(15) 0.0043(13)As3 0.0137(15) 0.0127(15) 0.033(2) 0.0066(14) 0.0077(14) 0.0069(13)S1 0.018(4) 0.014(4) 0.049(6) 0.007(4) 0.007(4) 0.004(3)S2 0.024(4) 0.014(4) 0.059(7) 0.006(4) 0.012(4) 0.008(4)S3 0.007(3) 0.004(3) 0.033(5) 0.007(3) -0.002(3) -0.001(3)S4 0.022(4) 0.029(5) 0.046(6) 0.002(4) -0.001(4) 0.020(4)S5 0.015(4) 0.016(4) 0.057(6) 0.011(4) 0.008(4) 0.009(3)S6 0.015(4) 0.033(5) 0.026(5) 0.008(4) 0.000(3) 0.013(4)Te1 0.0217(13) 0.0238(13) 0.0366(16) 0.0079(10) 0.0062(10) 0.0137(10)SE1 0.0217(13) 0.0238(13) 0.0366(16) 0.0079(10) 0.0062(10) 0.0137(10)_geom_special_details;
All esds (except the esd in the dihedral angle between two l.s. planes)
are estimated using the full covariance matrix. The cell esds are taken
into account individually in the estimation of esds in distances, angles
and torsion angles; correlations between esds in cell parameters are onlyused when they are defined by crystal symmetry. An approximate (isotropic)
treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop__geom_bond_atom_site_label_1_geom_bond_atom_site_label_2_geom_bond_distance_geom_bond_site_symmetry_2_geom_bond_publ_flag
Ag1 S1 2.664(8) . ?
Ag1 S3 2.670(8) . ?
Ag1 Ag1 2.827(6) 2_566 ?
Ag1 Te1 2.860(4) . ?
Ag1 SE1 2.950(4) 2_566 ?
Ag1 Te1 2.950(4) 2_566 ?
Ag1 Ag3 3.103(5) . ?
Ag1 Ag5 3.378(5) 1_454 ?
Ag2 S4 2.662(9) 1_655 ?
Ag2 Te1 2.853(4) . ?
Ag2 SE1 2.928(4) 2_676 ?
Ag2 Te1 2.928(4) 2_676 ?
Ag2 Ag5 3.061(5) 1_564 ?
Ag2 Ag3 3.257(5) . ?
Ag3 S6 2.539(8) . ?
Ag3 S5 2.589(7) 1_655 ?
Ag3 S3 2.671(7) . ?
Hg4 Ag4 1.367(4) . ?
Hg4 Ag4 1.367(4) 2_666 ?
Hg4 Te1 2.594(2) . ?
Hg4 SE1 2.594(2) 2_666 ?
Hg4 Te1 2.594(2) 2_666 ?
Ag4 S5 2.516(10) 2_566 ?
Ag4 S2 2.623(9) 2_676 ?
Ag4 Ag4 2.735(9) 2_666 ?
Ag4 Ag5 2.928(5) 2_667 ?
Ag4 Te1 2.916(5) . ?
Ag4 SE1 2.947(5) 2_666 ?
Ag4 Te1 2.947(5) 2_666 ?

Ag5 S6 2.560(8) 1_546 ?
Ag5 S3 2.571(7) 1_656 ?
Ag5 S5 2.675(8) 1_656 ?
Ag5 Ag4 2.928(5) 2_667 ?
Ag5 Ag2 3.061(5) 1_546 ?
Ag5 Te1 3.230(5) 2_667 ?
Ag5 Ag1 3.378(5) 1_656 ?
As1 S6 2.265(9) . ?
As1 S1 2.289(8) . ?
As1 S2 2.329(8) . ?
As2 S5 2.249(8) . ?
As2 S4 2.327(8) . ?
As2 S1 2.314(9) . ?
As3 S3 2.275(7) 1_565 ?
As3 S4 2.317(9) . ?
As3 S2 2.317(10) . ?
S2 Ag4 2.623(9) 2_676 ?
S3 As3 2.275(7) 1_545 ?
S3 Ag5 2.571(7) 1_454 ?
S4 Ag2 2.662(9) 1_455 ?
S5 Ag4 2.516(10) 2_566 ?
S5 Ag3 2.589(7) 1_455 ?
S5 Ag5 2.675(8) 1_454 ?
S6 Ag5 2.560(8) 1_564 ?
Te1 Ag2 2.928(4) 2_676 ?
Te1 Ag1 2.950(4) 2_566 ?
Te1 Ag4 2.947(5) 2_666 ?
Te1 Ag5 3.230(5) 2_667 ?
loop__geom_angle_atom_site_label_1_geom_angle_atom_site_label_2_geom_angle_atom_site_label_3_geom_angle_geom_angle_site_symmetry_1_geom_angle_site_symmetry_3_geom_angle_publ_flag
S1 Ag1 S3 97.4(2) . . ?
S1 Ag1 Ag1 107.8(2) . 2_566 ?
S3 Ag1 Ag1 151.2(2) . 2_566 ?
S1 Ag1 Te1 102.95(19) . . ?
S3 Ag1 Te1 125.66(18) . . ?
Ag1 Ag1 Te1 62.48(11) 2_566 . ?
S1 Ag1 SE1 94.3(2) . 2_566 ?
S3 Ag1 SE1 105.91(17) . 2_566 ?
Ag1 Ag1 SE1 59.31(12) 2_566 2_566 ?
Te1 Ag1 SE1 121.79(12) . 2_566 ?
S1 Ag1 Te1 94.3(2) . 2_566 ?
S3 Ag1 Te1 105.91(17) . 2_566 ?
Ag1 Ag1 Te1 59.31(12) 2_566 2_566 ?
Te1 Ag1 Te1 121.79(12) . 2_566 ?
SE1 Ag1 Te1 0.00(14) 2_566 2_566 ?
S1 Ag1 Ag3 91.7(2) . . ?
S3 Ag1 Ag3 54.49(17) . . ?
Ag1 Ag1 Ag3 135.89(16) 2_566 . ?
Te1 Ag1 Ag3 74.91(11) . . ?
SE1 Ag1 Ag3 160.16(12) 2_566 . ?
Te1 Ag1 Ag3 160.16(12) 2_566 . ?
S1 Ag1 Ag5 83.41(18) . 1_454 ?
S3 Ag1 Ag5 48.58(16) . 1_454 ?
Ag1 Ag1 Ag5 119.74(16) 2_566 1_454 ?

Te1 Ag1 Ag5 172.48(12) . 1_454 ?
SE1 Ag1 Ag5 60.93(10) 2_566 1_454 ?
Te1 Ag1 Ag5 60.93(10) 2_566 1_454 ?
Ag3 Ag1 Ag5 101.15(13) . 1_454 ?
S4 Ag2 Te1 132.2(2) 1_655 . ?
S4 Ag2 SE1 129.1(2) 1_655 2_676 ?
Te1 Ag2 SE1 98.10(11) . 2_676 ?
S4 Ag2 Te1 129.1(2) 1_655 2_676 ?
Te1 Ag2 Te1 98.10(11) . 2_676 ?
SE1 Ag2 Te1 0.00(11) 2_676 2_676 ?
S4 Ag2 Ag5 72.33(19) 1_655 1_564 ?
Te1 Ag2 Ag5 134.82(13) . 1_564 ?
SE1 Ag2 Ag5 65.21(11) 2_676 1_564 ?
Te1 Ag2 Ag5 65.21(11) 2_676 1_564 ?
S4 Ag2 Ag3 67.8(2) 1_655 . ?
Te1 Ag2 Ag3 72.59(11) . . ?
SE1 Ag2 Ag3 136.95(12) 2_676 . ?
Te1 Ag2 Ag3 136.95(12) 2_676 . ?
Ag5 Ag2 Ag3 91.33(14) 1_564 . ?
S6 Ag3 S5 142.9(3) . 1_655 ?
S6 Ag3 S3 115.6(2) . . ?
S5 Ag3 S3 101.4(2) 1_655 . ?
S6 Ag3 Ag1 94.2(2) . . ?
S5 Ag3 Ag1 109.0(2) 1_655 . ?
S3 Ag3 Ag1 54.47(18) . . ?
S6 Ag3 Ag2 62.35(18) . . ?
S5 Ag3 Ag2 86.7(2) 1_655 . ?
S3 Ag3 Ag2 149.1(2) . . ?
Ag1 Ag3 Ag2 94.61(13) . . ?
Ag4 Hg4 Ag4 180.000(1) . 2_666 ?
Ag4 Hg4 Te1 89.26(18) . . ?
Ag4 Hg4 Te1 90.74(18) 2_666 . ?
Ag4 Hg4 SE1 90.74(18) . 2_666 ?
Ag4 Hg4 SE1 89.26(18) 2_666 2_666 ?
Te1 Hg4 SE1 180.000(1) . 2_666 ?
Ag4 Hg4 Te1 90.74(18) . 2_666 ?
Ag4 Hg4 Te1 89.26(18) 2_666 2_666 ?
Te1 Hg4 Te1 180.000(1) . 2_666 ?
SE1 Hg4 Te1 0.00(11) 2_666 2_666 ?
Hg4 Ag4 S5 146.6(3) . 2_566 ?
Hg4 Ag4 S2 114.4(3) . 2_676 ?
S5 Ag4 S2 96.4(3) 2_566 2_676 ?
Hg4 Ag4 Ag4 0.00(9) . 2_666 ?
S5 Ag4 Ag4 146.6(3) 2_566 2_666 ?
S2 Ag4 Ag4 114.4(3) 2_676 2_666 ?
Hg4 Ag4 Ag5 127.7(2) . 2_667 ?
S5 Ag4 Ag5 58.27(19) 2_566 2_667 ?
S2 Ag4 Ag5 94.1(2) 2_676 2_667 ?
Ag4 Ag4 Ag5 127.7(2) 2_666 2_667 ?
Hg4 Ag4 Te1 62.78(16) . . ?
S5 Ag4 Te1 121.1(2) 2_566 . ?
S2 Ag4 Te1 108.2(2) 2_676 . ?
Ag4 Ag4 Te1 62.78(16) 2_666 . ?
Ag5 Ag4 Te1 67.09(13) 2_667 . ?
Hg4 Ag4 SE1 61.63(16) . 2_666 ?
S5 Ag4 SE1 105.2(2) 2_566 2_666 ?
S2 Ag4 SE1 94.3(2) 2_676 2_666 ?
Ag4 Ag4 SE1 61.63(16) 2_666 2_666 ?
Ag5 Ag4 SE1 162.27(18) 2_667 2_666 ?
Te1 Ag4 SE1 124.41(16) . 2_666 ?
Hg4 Ag4 Te1 61.63(16) . 2_666 ?

S5 Ag4 Te1 105.2(2) 2_566 2_666 ?
S2 Ag4 Te1 94.3(2) 2_676 2_666 ?
Ag4 Ag4 Te1 61.63(16) 2_666 2_666 ?
Ag5 Ag4 Te1 162.27(18) 2_667 2_666 ?
Te1 Ag4 Te1 124.41(16) . 2_666 ?
SE1 Ag4 Te1 0.00(4) 2_666 2_666 ?
S6 Ag5 S3 139.8(3) 1_546 1_656 ?
S6 Ag5 S5 110.2(3) 1_546 1_656 ?
S3 Ag5 S5 99.0(2) 1_656 1_656 ?
S6 Ag5 Ag4 97.7(2) 1_546 2_667 ?
S3 Ag5 Ag4 122.2(2) 1_656 2_667 ?
S5 Ag5 Ag4 53.1(2) 1_656 2_667 ?
S6 Ag5 Ag2 65.33(19) 1_546 1_546 ?
S3 Ag5 Ag2 96.34(18) 1_656 1_546 ?
S5 Ag5 Ag2 158.3(2) 1_656 1_546 ?
Ag4 Ag5 Ag2 105.40(17) 2_667 1_546 ?
S6 Ag5 Te1 97.0(2) 1_546 2_667 ?
S3 Ag5 Te1 100.8(2) 1_656 2_667 ?
S5 Ag5 Te1 106.3(2) 1_656 2_667 ?
Ag4 Ag5 Te1 56.28(12) 2_667 2_667 ?
Ag2 Ag5 Te1 55.41(10) 1_546 2_667 ?
S6 Ag5 Ag1 146.2(2) 1_546 1_656 ?
S3 Ag5 Ag1 51.17(18) 1_656 1_656 ?
S5 Ag5 Ag1 94.7(2) 1_656 1_656 ?
Ag4 Ag5 Ag1 78.93(14) 2_667 1_656 ?
Ag2 Ag5 Ag1 83.03(13) 1_546 1_656 ?
Te1 Ag5 Ag1 52.96(9) 2_667 1_656 ?
S6 As1 S1 100.4(3) . . ?
S6 As1 S2 100.1(3) . . ?
S1 As1 S2 98.0(3) . . ?
S5 As2 S4 95.8(3) . . ?
S5 As2 S1 93.1(3) . . ?
S4 As2 S1 96.9(3) . . ?
S3 As3 S4 95.2(3) 1_565 . ?
S3 As3 S2 93.1(3) 1_565 . ?
S4 As3 S2 97.3(3) . . ?
As1 S1 As2 103.9(3) . . ?
As1 S1 Ag1 93.7(3) . . ?
As2 S1 Ag1 98.6(3) . . ?
As1 S2 As3 101.3(3) . . ?
As1 S2 Ag4 90.6(3) . 2_676 ?
As3 S2 Ag4 103.3(3) . 2_676 ?
As3 S3 Ag5 108.3(3) 1_545 1_454 ?
As3 S3 Ag3 96.5(2) 1_545 . ?
Ag5 S3 Ag3 145.8(3) 1_454 . ?
As3 S3 Ag1 103.6(3) 1_545 . ?
Ag5 S3 Ag1 80.2(2) 1_454 . ?
Ag3 S3 Ag1 71.05(19) . . ?
As3 S4 As2 101.2(3) . . ?
As3 S4 Ag2 102.7(3) . 1_455 ?
As2 S4 Ag2 100.1(3) . 1_455 ?
As2 S5 Ag4 109.5(3) . 2_566 ?
As2 S5 Ag3 109.1(3) . 1_455 ?
Ag4 S5 Ag3 92.3(3) 2_566 1_455 ?
As2 S5 Ag5 95.8(3) . 1_454 ?
Ag4 S5 Ag5 68.6(2) 2_566 1_454 ?
Ag3 S5 Ag5 152.8(3) 1_455 1_454 ?
As1 S6 Ag3 106.3(3) . . ?
As1 S6 Ag5 97.7(3) . 1_564 ?
Ag3 S6 Ag5 124.9(3) . 1_564 ?
Hg4 Te1 Ag2 102.02(10) . . ?

Hg4 Te1 Ag1 104.65(10) . . ?
Ag2 Te1 Ag1 109.86(13) . . ?
Hg4 Te1 Ag2 136.17(11) . 2_676 ?
Ag2 Te1 Ag2 81.90(11) . 2_676 ?
Ag1 Te1 Ag2 115.04(11) . 2_676 ?
Hg4 Te1 Ag4 27.96(9) . . ?
Ag2 Te1 Ag4 109.57(13) . . ?
Ag1 Te1 Ag4 123.45(13) . . ?
Ag2 Te1 Ag4 109.23(14) 2_676 . ?
Hg4 Te1 Ag1 92.17(9) . 2_566 ?
Ag2 Te1 Ag1 163.82(11) . 2_566 ?
Ag1 Te1 Ag1 58.21(12) . 2_566 ?
Ag2 Te1 Ag1 93.32(11) 2_676 2_566 ?
Ag4 Te1 Ag1 86.61(12) . 2_566 ?
Hg4 Te1 Ag4 27.64(9) . 2_666 ?
Ag2 Te1 Ag4 92.00(13) . 2_666 ?
Ag1 Te1 Ag4 84.25(12) . 2_666 ?
Ag2 Te1 Ag4 160.70(13) 2_676 2_666 ?
Ag4 Te1 Ag4 55.59(16) . 2_666 ?
Ag1 Te1 Ag4 97.18(12) 2_566 2_666 ?
Hg4 Te1 Ag5 83.77(8) . 2_667 ?
Ag2 Te1 Ag5 122.70(12) . 2_667 ?
Ag1 Te1 Ag5 123.78(11) . 2_667 ?
Ag2 Te1 Ag5 59.38(10) 2_676 2_667 ?
Ag4 Te1 Ag5 56.63(11) . 2_667 ?
Ag1 Te1 Ag5 66.11(10) 2_566 2_667 ?
Ag4 Te1 Ag5 110.69(12) 2_666 2_667 ?
_diffrn_measured_fraction_theta_max_diffrn_reflns_theta_full_diffrn_measured_fraction_theta_full_refine_diff_density_max
3.049_refine_diff_density_min-4.986_refine_diff_density_rms
0.575

0.596
43.09
0.596