Comparative modular analysis of two complex sulfosalt structures: sterryite, Cu(Ag,Cu)3Pb19(Sb,As)22(As–As)S56, and parasterryite, Ag4Pb20(Sb,As)24S58

Moëlo, Y.; Guillot-Deudon, C.; Evain, M.; Orlandi, P.; Biagioni, C.

doi:10.1107/S0108768112034027

Comparative modular analysis of two complex sulfosalt structures: sterryite, Cu(Ag,Cu)₃Pb₁₉(Sb,As)₂₂(As–As)S₅₆, and parasterryite, Ag₄Pb₂₀(Sb,As)₂₄S₅₈

Y. Moëlo, C. Guillot-Deudon, M. Evain, P. Orlandi and C. Biagioni

The crystal structures of two very close, but distinct complex minerals of the lead sulfosalt group have been solved: sterryite, Cu(Ag,Cu)₃Pb₁₉(Sb,As)₂₂(As–As)S₅₆, and parasterryite, Ag₄Pb₂₀(Sb,As)₂₄S₅₈. They are analyzed and compared according to modular analysis. The fundamental building block is a complex column centred on a Pb₆S₁₂ triangular prismatic core, with two additional long and short arms. The main chemical and topological differences relate to the short arm, which induces a relative a/4 shift (∼ 2 Å along the elongation parameter) of the constitutive rod layers, as illustrated by distinct cell settings within the same space group (P2₁/n and P2₁/c, respectively). Selection of the shortest (i.e. strongest) (Sb,As)—S bonds permitted to enhance the polymeric organization of (Sb,As) atoms with triangular pyramidal coordination. These two quasi-homeotypic structures are expanded derivatives of owyheeite, Ag₃Pb₁₀Sb₁₁S₂₈. The hierarchy of organization levels from zero- to three-dimensional entities is subordinated to building operators, which appear as the driving force for the construction of such complex structures. Minor cations (Ag, Cu) or the As–As pair in sterryite secure the final locking, which favours the formation of one or the other compound.

Keywords: modular analysis; complex sulfosalt structures; sterryite; parasterryite; owyheeite derivative.

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Supporting information

	Crystallographic Information File (CIF) https://doi.org/10.1107/S0108768112034027/bp5041sup1.cif Contains datablocks sterryite, parasterryite
	Structure factor file (CIF format) https://doi.org/10.1107/S0108768112034027/bp5041sterryitesup2.hkl Contains datablock sterryite
	Structure factor file (CIF format) https://doi.org/10.1107/S0108768112034027/bp5041parasterryitesup3.hkl Contains datablock parasterryite

Computing details top

Data collection: unknown for parasterryite. Cell refinement: unknown for parasterryite. Data reduction: unknown for parasterryite. Program(s) used to solve structure: unknown for parasterryite. For both compounds, program(s) used to refine structure: Jana2006 (Petricek, Dusek & Palatinus, 2006). Molecular graphics: unknown for parasterryite. For both compounds, software used to prepare material for publication: Jana2006 (Petricek, Dusek & Palatinus, 2006).

Figures top

(sterryite) top

Crystal data top

Ag_1.86As_7.06Bi_0.1Cu_1.73Hg_0.24Pb_19.13S₅₆Sb_16.47Tl_0.24	Z = 4
M_r = 8721.7	F(000) = 14889
Monoclinic, P2₁/n	D_x = 5.789 Mg m⁻³
Hall symbol: -P 2yabc	Mo Kα radiation, λ = 0.71069 Å
a = 8.1891 (10) Å	θ = 6.4–35°
b = 28.5294 (13) Å	µ = 41.57 mm⁻¹
c = 42.98 (2) Å	T = 293 K
β = 94.896 (8)°	Block
V = 10004.78 Å³	0.14 × 0.08 × 0.03 mm

Data collection top

Nonius CCD diffractometer	22702 independent reflections
Radiation source: X-ray tube	13875 reflections with I > 3σ(I)
Graphite monochromator	R_int = 0.273
phi, ω scan	θ_max = 35°, θ_min = 6.4°
Absorption correction: gaussian Jana2006 (Petricek, Dusek & Palatinus, 2000)	h = −12→13
T_min = 0.194, T_max = 0.594	k = −45→46
177315 measured reflections	l = −68→69

Refinement top

Refinement on F	0 restraints
R[F² > 2σ(F²)] = 0.135	205 constraints
wR(F²) = 0.170	Weighting scheme based on measured s.u.'s w = 1/(σ²(F) + 0.000484F²)
S = 3.16	(Δ/σ)_max = 0.029
22702 reflections	Δρ_max = 10.46 e Å⁻³
652 parameters	Δρ_min = −8.35 e Å⁻³

Crystal data top

Ag_1.86As_7.06Bi_0.1Cu_1.73Hg_0.24Pb_19.13S₅₆Sb_16.47Tl_0.24	V = 10004.78 Å³
M_r = 8721.7	Z = 4
Monoclinic, P2₁/n	Mo Kα radiation
a = 8.1891 (10) Å	µ = 41.57 mm⁻¹
b = 28.5294 (13) Å	T = 293 K
c = 42.98 (2) Å	0.14 × 0.08 × 0.03 mm
β = 94.896 (8)°

Data collection top

Nonius CCD diffractometer	22702 independent reflections
Absorption correction: gaussian Jana2006 (Petricek, Dusek & Palatinus, 2000)	13875 reflections with I > 3σ(I)
T_min = 0.194, T_max = 0.594	R_int = 0.273
177315 measured reflections

Refinement top

R[F² > 2σ(F²)] = 0.135	652 parameters
wR(F²) = 0.170	0 restraints
S = 3.16	Δρ_max = 10.46 e Å⁻³
22702 reflections	Δρ_min = −8.35 e Å⁻³

Fractional atomic coordinates and isotropic or equivalent isotropic displacement parameters (Å²) top

	x	y	z	U_iso*/U_eq	Occ. (<1)
Pb1	0.7269 (3)	0.63980 (8)	0.19903 (6)	0.0236 (7)
Pb2	0.2204 (3)	0.63585 (8)	0.19887 (6)	0.0228 (7)
Pb3	0.6806 (3)	0.69994 (9)	0.10114 (6)	0.0266 (7)
Pb4	0.1796 (3)	0.69914 (8)	0.10211 (6)	0.0239 (7)
Pb5	0.6827 (3)	0.54811 (8)	0.11574 (7)	0.0248 (7)
Pb6	0.1880 (3)	0.54785 (8)	0.11636 (7)	0.0257 (7)
Pb7	0.6785 (3)	0.40767 (8)	0.10849 (6)	0.0215 (7)	0.9
Bi7	0.6785 (3)	0.40767 (8)	0.10849 (6)	0.0215 (7)	0.1
Pb8	0.1896 (3)	0.40343 (8)	0.11030 (6)	0.0239 (7)
Sb9	0.5305 (5)	0.01042 (12)	0.29831 (10)	0.0216 (12)
Sb10	0.4706 (5)	0.49980 (13)	0.19294 (11)	0.0182 (12)	0.7
As10	0.4706 (5)	0.49980 (13)	0.19294 (11)	0.0182 (12)	0.3
Sb11	0.4951 (5)	0.08142 (13)	0.22572 (10)	0.0191 (11)	0.91
As11	0.4951 (5)	0.08142 (13)	0.22572 (10)	0.0191 (11)	0.09
Sb12	−0.0004 (5)	0.09558 (14)	0.21938 (12)	0.0177 (13)	0.5
As12	−0.0004 (5)	0.09558 (14)	0.21938 (12)	0.0177 (13)	0.5
Pb13	0.7355 (3)	0.21623 (8)	0.21405 (6)	0.0258 (7)
Pb14	0.2337 (3)	0.21029 (8)	0.20834 (7)	0.0282 (8)	0.76
Tl14	0.2337 (3)	0.21029 (8)	0.20834 (7)	0.0282 (8)	0.24
Sb15	0.9557 (7)	0.76196 (17)	0.17837 (14)	0.0154 (15)	0.07
As15	0.9557 (7)	0.76196 (17)	0.17837 (14)	0.0154 (15)	0.93
Sb16	0.4342 (5)	0.76744 (14)	0.17674 (11)	0.0229 (13)	0.86
As16	0.4342 (5)	0.76744 (14)	0.17674 (11)	0.0229 (13)	0.14
Sb17	0.9015 (5)	0.83817 (12)	0.09471 (11)	0.0224 (12)
Sb18	0.4294 (6)	0.82664 (18)	0.09887 (13)	0.0231 (15)	0.45
As18	0.4294 (6)	0.82664 (18)	0.09887 (13)	0.0231 (15)	0.55
Sb19	0.8984 (5)	0.90892 (15)	0.02117 (12)	0.0261 (14)	0.82
As19	0.8984 (5)	0.90892 (15)	0.02117 (12)	0.0261 (14)	0.18
Sb20	0.3796 (5)	0.92081 (14)	0.01144 (12)	0.0227 (13)	0.8
As20	0.3796 (5)	0.92081 (14)	0.01144 (12)	0.0227 (13)	0.2
Sb21	0.3380 (5)	0.49779 (13)	0.42995 (12)	0.0280 (13)
Pb22	0.8526 (4)	0.49900 (13)	0.43845 (8)	0.0367 (10)	0.67
Sb22	0.8526 (4)	0.49900 (13)	0.43845 (8)	0.0367 (10)	0.33
Pb23	0.1804 (3)	0.91576 (10)	0.14472 (7)	0.0298 (8)	0.83
Sb23	0.1804 (3)	0.91576 (10)	0.14472 (7)	0.0298 (8)	0.17
Sb24	0.7048 (5)	0.91749 (12)	0.15226 (11)	0.0218 (12)
Ag25	0.2343 (8)	0.8281 (2)	0.23710 (18)	0.048 (2)	0.9
Cu25	0.2343 (8)	0.8281 (2)	0.23710 (18)	0.048 (2)	0.1
Sb26	0.7330 (5)	0.83424 (15)	0.23460 (12)	0.0241 (13)	0.85
As26	0.7330 (5)	0.83424 (15)	0.23460 (12)	0.0241 (13)	0.15
Pb27	0.0042 (3)	0.38059 (8)	0.19626 (7)	0.0282 (8)
Sb28	0.4792 (6)	0.36806 (18)	0.19252 (13)	0.0262 (15)	0.55
As28	0.4792 (6)	0.36806 (18)	0.19252 (13)	0.0262 (15)	0.45
Sb29	0.4575 (6)	0.95474 (17)	0.22192 (12)	0.0331 (15)
Pb30	0.5218 (3)	0.46856 (9)	0.27371 (7)	0.0321 (8)
Pb31	0.4385 (3)	0.04969 (9)	0.14240 (7)	0.0301 (8)
Pb32	0.9344 (3)	0.05142 (9)	0.14031 (7)	0.0330 (8)
Ag33b	0.355 (2)	0.1216 (4)	0.0548 (4)	0.021 (4)	0.6
Cu33a	0.385 (6)	0.1125 (13)	0.0603 (11)	0.021 (4)	0.4
Ag34b	0.9174 (9)	0.11888 (18)	0.05761 (14)	0.0462 (19)	0.36
Hg34b	0.9174 (9)	0.11888 (18)	0.05761 (14)	0.0462 (19)	0.24
Cu34b	0.9174 (9)	0.11888 (18)	0.05761 (14)	0.0462 (19)	0.4
Pb35	0.6432 (3)	0.78361 (9)	0.01656 (6)	0.0271 (7)
Pb36	0.1376 (3)	0.78670 (9)	0.01835 (7)	0.0290 (8)
Sb37	0.8970 (6)	0.62016 (16)	0.03928 (13)	0.0183 (15)	0.27
As37	0.8970 (6)	0.62016 (16)	0.03928 (13)	0.0183 (15)	0.73
Sb38	0.3930 (5)	0.61302 (14)	0.03657 (10)	0.0220 (12)
Sb39	0.8961 (5)	0.46983 (13)	0.03944 (10)	0.0219 (12)
Sb40	0.3994 (6)	0.48411 (15)	0.04011 (13)	0.0174 (14)	0.36
As40	0.3994 (6)	0.48411 (15)	0.04011 (13)	0.0174 (14)	0.64
Pb41	0.9048 (4)	0.33727 (12)	0.03897 (10)	0.0220 (11)	0.14
Sb41	0.9048 (4)	0.33727 (12)	0.03897 (10)	0.0220 (11)	0.86
Sb42	0.3870 (5)	0.32966 (14)	0.03506 (11)	0.0203 (12)	0.8
As42	0.3870 (5)	0.32966 (14)	0.03506 (11)	0.0203 (12)	0.2
Cu43	0.6465 (11)	0.2133 (4)	0.0582 (2)	0.041 (4)	0.83
Pb44a	0.6792 (3)	0.27434 (8)	0.11949 (7)	0.0274 (8)	0.83
Sb44b	0.6792 (3)	0.27434 (8)	0.11949 (7)	0.0274 (8)	0.17
Pb45	0.1849 (3)	0.25801 (9)	0.10565 (7)	0.0321 (8)
As46	0.8587 (6)	0.16461 (18)	0.13154 (18)	0.0177 (19)
As47	0.5386 (7)	0.1595 (2)	0.13276 (17)	0.0207 (19)
S1	0.9531 (17)	0.6910 (4)	0.1541 (3)	0.013 (3)*
S2	0.4445 (17)	0.6913 (4)	0.1557 (3)	0.012 (3)*
S3	0.9261 (18)	0.6229 (5)	0.0934 (3)	0.017 (3)*
S4	0.4250 (17)	0.6236 (4)	0.0928 (3)	0.012 (3)*
S5	0.9576 (17)	0.5726 (4)	0.1659 (3)	0.012 (3)*
S6	0.4561 (18)	0.5722 (4)	0.1681 (3)	0.015 (3)*
S7	0.4965 (17)	0.1560 (4)	0.2505 (3)	0.014 (3)*
S8	0.4911 (19)	0.6647 (5)	0.2476 (4)	0.021 (3)*
S9	0.9184 (19)	0.7632 (5)	0.0698 (4)	0.019 (3)*
S10	0.4102 (19)	0.7606 (5)	0.0657 (4)	0.020 (3)*
S11	0.929 (2)	0.4786 (5)	0.0971 (4)	0.021 (3)*
S12	0.419 (2)	0.4767 (5)	0.0958 (4)	0.023 (3)*
S13	0.6860 (18)	0.4736 (5)	0.1638 (4)	0.017 (3)*
S14	0.2269 (19)	0.4722 (5)	0.1645 (4)	0.021 (3)*
S15	0.7736 (19)	0.5510 (5)	0.2375 (4)	0.020 (3)*
S16	0.2122 (18)	0.5490 (5)	0.2369 (4)	0.019 (3)*
S17	−0.2423 (18)	0.1171 (5)	0.1902 (4)	0.018 (3)*
S18	0.194 (2)	0.1228 (6)	0.1845 (4)	0.031 (4)*
S19	0.7711 (18)	0.7414 (5)	0.2129 (4)	0.020 (3)*
S20	0.1966 (17)	0.7520 (5)	0.2109 (3)	0.015 (3)*
S21	0.6611 (19)	0.8036 (5)	0.1314 (4)	0.022 (3)*
S22	0.2374 (17)	0.7988 (5)	0.1343 (4)	0.016 (3)*
S23	0.6861 (19)	0.8715 (5)	0.0573 (4)	0.022 (3)*
S24	1.127 (2)	0.8737 (6)	0.0547 (4)	0.027 (3)*
S25	0.4128 (18)	0.0476 (5)	0.0236 (4)	0.019 (3)*
S26	0.8642 (19)	0.0485 (5)	0.0203 (4)	0.021 (3)*
S27	0.0958 (19)	0.4683 (5)	0.3964 (4)	0.020 (3)*
S28	0.946 (2)	0.9678 (6)	0.1042 (4)	0.028 (4)*
S29	0.4855 (15)	0.8880 (4)	0.1847 (3)	0.007 (2)*
S30	0.9445 (19)	0.8893 (5)	0.1860 (4)	0.021 (3)*
S31	0.529 (2)	0.8020 (5)	0.2666 (4)	0.023 (3)*
S32	0.5237 (17)	0.3087 (5)	0.2307 (3)	0.016 (3)*
S33	0.2517 (19)	0.3288 (6)	0.1675 (4)	0.025 (3)*
S34	0.6994 (19)	0.3460 (5)	0.1635 (3)	0.019 (3)*
S35	0.2415 (19)	0.4100 (5)	0.2491 (4)	0.020 (3)*
S36	0.7711 (19)	0.4164 (5)	0.2414 (4)	0.021 (3)*
S37	0.285 (2)	0.4922 (5)	0.3206 (4)	0.022 (3)*
S38	0.7090 (17)	0.9942 (4)	0.1756 (3)	0.013 (3)*
S39	0.1696 (18)	0.0743 (5)	0.0959 (3)	0.016 (3)*
S40	0.8211 (17)	0.5742 (5)	0.4030 (3)	0.015 (3)*
S41	0.131 (2)	0.1556 (5)	0.0145 (4)	0.025 (3)*
S42	0.6231 (19)	0.1573 (5)	0.0100 (3)	0.020 (3)*
S43	0.690 (2)	0.6769 (6)	0.0346 (4)	0.029 (4)*
S44	0.112 (2)	0.6702 (6)	0.0311 (4)	0.028 (4)*
S45	0.613 (2)	0.5396 (5)	0.0390 (4)	0.025 (3)*
S46	0.1871 (17)	0.5450 (5)	0.0390 (4)	0.017 (3)*
S47	0.6814 (17)	0.4106 (5)	0.0393 (3)	0.014 (3)*
S48	0.1160 (18)	0.4065 (5)	0.0406 (3)	0.018 (3)*
S49	0.610 (2)	0.2766 (6)	0.0255 (4)	0.033 (4)*
S50	0.172 (2)	0.2728 (5)	0.0380 (4)	0.024 (3)*
S51	0.8951 (19)	0.1968 (5)	0.0839 (4)	0.019 (3)*
S52	0.4391 (19)	0.1899 (5)	0.0868 (4)	0.019 (3)*
S53	0.9368 (15)	0.2276 (4)	0.1613 (3)	0.007 (2)*
S54	0.4812 (18)	0.2237 (5)	0.1629 (3)	0.017 (3)*
S55	0.9296 (19)	0.3349 (5)	0.0993 (3)	0.019 (3)*
S56	0.4231 (17)	0.3338 (4)	0.0932 (3)	0.014 (3)*

Atomic displacement parameters (Å²) top

	U¹¹	U²²	U³³	U¹²	U¹³	U²³
Pb1	0.0119 (10)	0.0214 (10)	0.0384 (15)	−0.0018 (9)	0.0078 (11)	−0.0028 (10)
Pb2	0.0110 (10)	0.0230 (10)	0.0352 (14)	0.0005 (9)	0.0064 (10)	−0.0005 (10)
Pb3	0.0113 (10)	0.0331 (12)	0.0360 (15)	0.0013 (10)	0.0058 (11)	0.0020 (11)
Pb4	0.0101 (10)	0.0232 (11)	0.0394 (15)	−0.0010 (9)	0.0073 (11)	0.0007 (11)
Pb5	0.0104 (10)	0.0153 (9)	0.0498 (16)	−0.0016 (9)	0.0081 (11)	−0.0034 (11)
Pb6	0.0088 (10)	0.0215 (10)	0.0478 (16)	0.0025 (9)	0.0085 (11)	−0.0021 (11)
Pb7	0.0049 (9)	0.0219 (10)	0.0385 (14)	0.0035 (9)	0.0056 (10)	−0.0018 (10)
Bi7	0.0049 (9)	0.0219 (10)	0.0385 (14)	0.0035 (9)	0.0056 (10)	−0.0018 (10)
Pb8	0.0072 (9)	0.0226 (10)	0.0426 (15)	−0.0004 (9)	0.0069 (10)	−0.0030 (11)
Sb9	0.027 (2)	0.0049 (14)	0.034 (2)	0.0062 (15)	0.010 (2)	−0.0004 (16)
Sb10	0.015 (2)	0.0039 (15)	0.037 (3)	−0.0067 (16)	0.007 (2)	−0.0005 (17)
As10	0.015 (2)	0.0039 (15)	0.037 (3)	−0.0067 (16)	0.007 (2)	−0.0005 (17)
Sb11	0.0135 (18)	0.0154 (17)	0.028 (2)	0.0004 (16)	0.0019 (18)	−0.0039 (17)
As11	0.0135 (18)	0.0154 (17)	0.028 (2)	0.0004 (16)	0.0019 (18)	−0.0039 (17)
Sb12	0.0076 (19)	0.0102 (18)	0.036 (3)	−0.0018 (17)	0.007 (2)	0.0018 (19)
As12	0.0076 (19)	0.0102 (18)	0.036 (3)	−0.0018 (17)	0.007 (2)	0.0018 (19)
Pb13	0.0087 (10)	0.0274 (11)	0.0420 (15)	0.0025 (9)	0.0058 (11)	−0.0003 (11)
Pb14	0.0153 (11)	0.0154 (10)	0.0559 (17)	−0.0013 (9)	0.0139 (12)	−0.0020 (11)
Tl14	0.0153 (11)	0.0154 (10)	0.0559 (17)	−0.0013 (9)	0.0139 (12)	−0.0020 (11)
Sb15	0.010 (2)	0.012 (2)	0.025 (3)	−0.001 (2)	0.007 (2)	0.002 (2)
As15	0.010 (2)	0.012 (2)	0.025 (3)	−0.001 (2)	0.007 (2)	0.002 (2)
Sb16	0.021 (2)	0.0161 (18)	0.032 (3)	−0.0005 (17)	0.006 (2)	−0.0007 (18)
As16	0.021 (2)	0.0161 (18)	0.032 (3)	−0.0005 (17)	0.006 (2)	−0.0007 (18)
Sb17	0.0156 (19)	0.0072 (15)	0.044 (3)	0.0019 (15)	0.0000 (19)	−0.0064 (17)
Sb18	0.0018 (19)	0.032 (3)	0.036 (3)	0.000 (2)	0.004 (2)	−0.003 (2)
As18	0.0018 (19)	0.032 (3)	0.036 (3)	0.000 (2)	0.004 (2)	−0.003 (2)
Sb19	0.015 (2)	0.0186 (19)	0.044 (3)	−0.0007 (18)	0.001 (2)	−0.007 (2)
As19	0.015 (2)	0.0186 (19)	0.044 (3)	−0.0007 (18)	0.001 (2)	−0.007 (2)
Sb20	0.0094 (18)	0.0172 (18)	0.041 (3)	−0.0043 (17)	0.002 (2)	0.0016 (19)
As20	0.0094 (18)	0.0172 (18)	0.041 (3)	−0.0043 (17)	0.002 (2)	0.0016 (19)
Sb21	0.0039 (16)	0.0179 (17)	0.063 (3)	−0.0008 (15)	0.010 (2)	−0.006 (2)
Pb22	0.0133 (13)	0.0556 (19)	0.0415 (19)	0.0032 (14)	0.0034 (14)	0.0024 (17)
Sb22	0.0133 (13)	0.0556 (19)	0.0415 (19)	0.0032 (14)	0.0034 (14)	0.0024 (17)
Pb23	0.0098 (11)	0.0376 (14)	0.0420 (17)	−0.0034 (11)	0.0028 (12)	0.0009 (13)
Sb23	0.0098 (11)	0.0376 (14)	0.0420 (17)	−0.0034 (11)	0.0028 (12)	0.0009 (13)
Sb24	0.0104 (17)	0.0101 (15)	0.046 (3)	−0.0017 (15)	0.0085 (19)	−0.0003 (17)
Ag25	0.042 (3)	0.030 (3)	0.074 (5)	−0.006 (3)	0.019 (4)	−0.023 (3)
Cu25	0.042 (3)	0.030 (3)	0.074 (5)	−0.006 (3)	0.019 (4)	−0.023 (3)
Sb26	0.0123 (19)	0.026 (2)	0.035 (3)	0.0044 (18)	0.009 (2)	0.002 (2)
As26	0.0123 (19)	0.026 (2)	0.035 (3)	0.0044 (18)	0.009 (2)	0.002 (2)
Pb27	0.0227 (12)	0.0220 (11)	0.0412 (16)	0.0021 (10)	0.0094 (12)	0.0009 (11)
Sb28	0.013 (2)	0.035 (3)	0.031 (3)	0.007 (2)	0.007 (2)	0.006 (2)
As28	0.013 (2)	0.035 (3)	0.031 (3)	0.007 (2)	0.007 (2)	0.006 (2)
Sb29	0.030 (2)	0.040 (2)	0.032 (3)	−0.014 (2)	0.015 (2)	−0.006 (2)
Pb30	0.0235 (12)	0.0235 (11)	0.0497 (17)	−0.0002 (11)	0.0054 (13)	−0.0033 (12)
Pb31	0.0196 (12)	0.0274 (12)	0.0439 (16)	−0.0036 (11)	0.0062 (12)	0.0009 (12)
Pb32	0.0178 (12)	0.0252 (11)	0.0573 (19)	0.0004 (10)	0.0096 (13)	0.0053 (13)
Ag33b	0.041 (8)	0.005 (6)	0.017 (7)	0.002 (4)	−0.006 (5)	0.002 (4)
Cu33a	0.041 (8)	0.005 (6)	0.017 (7)	0.002 (4)	−0.006 (5)	0.002 (4)
Ag34b	0.068 (4)	0.026 (2)	0.045 (3)	0.014 (3)	0.007 (3)	−0.007 (2)
Hg34b	0.068 (4)	0.026 (2)	0.045 (3)	0.014 (3)	0.007 (3)	−0.007 (2)
Cu34b	0.068 (4)	0.026 (2)	0.045 (3)	0.014 (3)	0.007 (3)	−0.007 (2)
Pb35	0.0124 (11)	0.0300 (12)	0.0395 (15)	−0.0022 (10)	0.0057 (11)	0.0023 (11)
Pb36	0.0153 (11)	0.0297 (12)	0.0424 (16)	0.0032 (10)	0.0058 (11)	0.0030 (12)
Sb37	0.013 (2)	0.013 (2)	0.030 (3)	−0.003 (2)	0.007 (2)	0.004 (2)
As37	0.013 (2)	0.013 (2)	0.030 (3)	−0.003 (2)	0.007 (2)	0.004 (2)
Sb38	0.019 (2)	0.0230 (18)	0.024 (2)	0.0011 (17)	0.0046 (18)	0.0003 (17)
Sb39	0.0082 (17)	0.0233 (18)	0.035 (2)	−0.0044 (16)	0.0046 (18)	−0.0011 (18)
Sb40	0.007 (2)	0.014 (2)	0.032 (3)	−0.0028 (18)	0.008 (2)	0.002 (2)
As40	0.007 (2)	0.014 (2)	0.032 (3)	−0.0028 (18)	0.008 (2)	0.002 (2)
Pb41	0.0100 (16)	0.0219 (16)	0.035 (2)	0.0015 (14)	0.0077 (16)	−0.0008 (16)
Sb41	0.0100 (16)	0.0219 (16)	0.035 (2)	0.0015 (14)	0.0077 (16)	−0.0008 (16)
Sb42	0.0048 (17)	0.0188 (18)	0.038 (3)	0.0017 (16)	0.0063 (18)	−0.0017 (19)
As42	0.0048 (17)	0.0188 (18)	0.038 (3)	0.0017 (16)	0.0063 (18)	−0.0017 (19)
Cu43	0.007 (4)	0.082 (8)	0.035 (6)	0.003 (5)	0.006 (4)	0.030 (6)
Pb44a	0.0081 (11)	0.0193 (11)	0.0560 (18)	0.0028 (10)	0.0088 (12)	0.0072 (12)
Sb44b	0.0081 (11)	0.0193 (11)	0.0560 (18)	0.0028 (10)	0.0088 (12)	0.0072 (12)
Pb45	0.0132 (11)	0.0272 (11)	0.0572 (18)	0.0026 (10)	0.0105 (12)	0.0078 (12)
As46	0.004 (2)	0.000 (2)	0.050 (5)	0.0015 (18)	0.009 (3)	−0.003 (3)
As47	0.006 (2)	0.028 (3)	0.029 (4)	−0.001 (2)	0.007 (2)	0.004 (3)

Bond lengths (Å) top

Pb1—S1	3.146 (14)	Sb23—S37ⁱⁱⁱ	2.643 (15)
Pb1—S2	3.201 (13)	Sb24—S21	3.382 (15)
Pb1—S5	3.118 (14)	Sb24—S27ⁱⁱⁱ	3.415 (15)
Pb1—S6	3.147 (14)	Sb24—S28	3.304 (18)
Pb1—S7ⁱ	3.034 (14)	Sb24—S29	2.509 (14)
Pb1—S8	3.047 (16)	Sb24—S30	2.473 (16)
Pb1—S15	3.032 (15)	Sb24—S38	2.407 (13)
Pb1—S19	2.975 (15)	Ag25—S20	2.452 (15)
Pb2—S1ⁱⁱ	3.201 (13)	Ag25—S29	3.610 (15)
Pb2—S2	3.147 (14)	Ag25—S30ⁱⁱ	3.553 (16)
Pb2—S5ⁱⁱ	3.062 (13)	Ag25—S31	2.735 (17)
Pb2—S6	3.034 (14)	Ag25—S32ⁱⁱⁱ	2.680 (17)
Pb2—S7ⁱⁱⁱ	2.979 (15)	Ag25—S35ⁱⁱⁱ	2.415 (15)
Pb2—S8	3.031 (15)	Cu25—S20	2.452 (15)
Pb2—S16	2.973 (15)	Cu25—S29	3.610 (15)
Pb2—S20	3.362 (14)	Cu25—S30ⁱⁱ	3.553 (16)
Pb3—S1	3.060 (14)	Cu25—S31	2.735 (17)
Pb3—S2	3.172 (14)	Cu25—S32ⁱⁱⁱ	2.680 (17)
Pb3—S3	3.017 (14)	Cu25—S35ⁱⁱⁱ	2.415 (15)
Pb3—S4	3.021 (13)	Sb26—S19	2.834 (15)
Pb3—S9	3.051 (15)	Sb26—S29	3.214 (13)
Pb3—S10	3.106 (15)	Sb26—S30	3.232 (17)
Pb3—S21	3.240 (15)	Sb26—S31	2.432 (17)
Pb3—S43	2.940 (19)	Sb26—S32ⁱ	2.494 (15)
Pb4—S1ⁱⁱ	3.033 (15)	Sb26—S36ⁱ	2.563 (15)
Pb4—S2	3.034 (13)	As26—S19	2.834 (15)
Pb4—S3ⁱⁱ	3.008 (14)	As26—S29	3.214 (13)
Pb4—S4	2.998 (13)	As26—S30	3.232 (17)
Pb4—S9ⁱⁱ	3.055 (15)	As26—S31	2.432 (17)
Pb4—S10	3.098 (16)	As26—S32ⁱ	2.494 (15)
Pb4—S22	3.180 (14)	As26—S36ⁱ	2.563 (15)
Pb4—S44	3.165 (18)	Pb27—S14	3.528 (15)
Pb5—S3	3.126 (15)	Pb27—S31^v	2.779 (16)
Pb5—S4	3.115 (13)	Pb27—S33	2.871 (17)
Pb5—S5	3.062 (13)	Pb27—S34ⁱⁱ	2.931 (15)
Pb5—S6	3.114 (15)	Pb27—S35	2.980 (15)
Pb5—S11	2.986 (16)	Pb27—S36ⁱⁱ	3.013 (16)
Pb5—S12	3.038 (15)	Sb28—S13	3.718 (15)
Pb5—S13	2.962 (15)	Sb28—S14	3.758 (15)
Pb5—S45	3.309 (17)	Sb28—S32	2.364 (15)
Pb6—S3ⁱⁱ	3.130 (14)	Sb28—S33	2.354 (16)
Pb6—S4	3.130 (13)	Sb28—S34	2.365 (17)
Pb6—S5ⁱⁱ	3.047 (15)	Sb28—S35	3.454 (17)
Pb6—S6	3.069 (14)	Sb28—S36	3.342 (16)
Pb6—S11ⁱⁱ	2.966 (15)	As28—S13	3.718 (15)
Pb6—S12	2.960 (16)	As28—S14	3.758 (15)
Pb6—S14	2.988 (15)	As28—S32	2.364 (15)
Pb6—S46	3.325 (16)	As28—S33	2.354 (16)
Pb7—S11	2.951 (16)	As28—S34	2.365 (17)
Pb7—S12	2.914 (16)	As28—S35	3.454 (17)
Pb7—S13	3.029 (15)	As28—S36	3.342 (16)
Pb7—S34	2.939 (15)	Sb29—S16ⁱⁱⁱ	3.565 (16)
Pb7—S47	2.976 (15)	Sb29—S29	2.511 (13)
Pb7—S55	2.971 (15)	Sb29—S35ⁱⁱⁱ	2.487 (16)
Pb7—S56	3.002 (13)	Sb29—S36ⁱ	2.834 (16)
Bi7—S11	2.951 (16)	Sb29—S37ⁱⁱⁱ	2.792 (16)
Bi7—S12	2.914 (16)	Sb29—S38	3.191 (15)
Bi7—S13	3.029 (15)	Pb30—S15	3.570 (16)
Bi7—S34	2.939 (15)	Pb30—S16	3.676 (15)
Bi7—S47	2.976 (15)	Pb30—S30^iv	2.846 (15)
Bi7—S55	2.971 (15)	Pb30—S35	2.961 (15)
Bi7—S56	3.002 (13)	Pb30—S36	2.966 (16)
Pb8—S11ⁱⁱ	3.046 (15)	Pb30—S37	2.991 (17)
Pb8—S12	2.913 (16)	Pb30—S38^iv	3.054 (13)
Pb8—S14	3.042 (15)	Pb31—S17^vi	3.720 (14)
Pb8—S33	3.260 (17)	Pb31—S18	3.497 (18)
Pb8—S48	3.006 (15)	Pb31—S27^v	2.860 (15)
Pb8—S55ⁱⁱ	2.899 (15)	Pb31—S37^v	3.011 (16)
Pb8—S56	2.896 (14)	Pb31—S38^x	2.985 (13)
Sb9—S5^iv	2.345 (13)	Pb31—S39	2.928 (14)
Sb9—S13^iv	2.915 (15)	Pb31—S40^iv	2.970 (15)
Sb9—S14^v	2.960 (17)	Pb32—S17^vi	3.277 (16)
Sb9—S15^iv	2.590 (16)	Pb32—S18^vi	3.405 (17)
Sb9—S16^v	2.635 (15)	Pb32—S28^x	2.852 (17)
Sb9—S36^iv	3.635 (16)	Pb32—S37^iv	3.211 (15)
Sb10—S6	2.322 (14)	Pb32—S38^x	2.974 (14)
Sb10—S13	2.369 (16)	Pb32—S39^vi	2.898 (15)
Sb10—S14	2.383 (16)	Pb32—S40^iv	2.756 (14)
Sb10—S15	3.339 (15)	Ag33b—S25	2.57 (2)
Sb10—S16	3.273 (16)	Ag33b—S39	2.78 (2)
As10—S6	2.322 (14)	Ag33b—S40^iv	3.37 (2)
As10—S13	2.369 (16)	Ag33b—S41	2.60 (2)
As10—S14	2.383 (16)	Ag33b—S42	3.21 (2)
As10—S15	3.339 (15)	Ag33b—S52	2.449 (19)
As10—S16	3.273 (16)	Cu33a—S25	2.45 (4)
Sb11—S7	2.379 (13)	Cu33a—S39	2.67 (5)
Sb11—S15^iv	2.515 (15)	Cu33a—S40^iv	2.97 (5)
Sb11—S16^v	2.603 (16)	Cu33a—S41	3.00 (5)
Sb11—S17^vi	2.925 (16)	Cu33a—S42	3.29 (5)
Sb11—S18	3.139 (18)	Cu33a—S52	2.51 (4)
As11—S7	2.379 (13)	Ag34b—S26	2.583 (16)
As11—S15^iv	2.515 (15)	Ag34b—S39^vi	2.832 (15)
As11—S16^v	2.603 (16)	Ag34b—S40^iv	2.980 (16)
As11—S17^vi	2.925 (16)	Ag34b—S41^vi	2.853 (18)
As11—S18	3.139 (18)	Ag34b—S42	3.218 (16)
Sb12—S8^v	2.427 (15)	Ag34b—S51	2.507 (15)
Sb12—S15^v	3.280 (17)	Hg34b—S26	2.583 (16)
Sb12—S16^v	3.178 (15)	Hg34b—S39^vi	2.832 (15)
Sb12—S17	2.335 (15)	Hg34b—S40^iv	2.980 (16)
Sb12—S18	2.410 (19)	Hg34b—S41^vi	2.853 (18)
As12—S8^v	2.427 (15)	Hg34b—S42	3.218 (16)
As12—S15^v	3.280 (17)	Hg34b—S51	2.507 (15)
As12—S16^v	3.178 (15)	Cu34b—S26	2.583 (16)
As12—S17	2.335 (15)	Cu34b—S39^vi	2.832 (15)
As12—S18	2.410 (19)	Cu34b—S40^iv	2.980 (16)
Pb13—S7	3.125 (14)	Cu34b—S41^vi	2.853 (18)
Pb13—S8^iv	3.043 (15)	Cu34b—S42	3.218 (16)
Pb13—S17^vi	3.018 (14)	Cu34b—S51	2.507 (15)
Pb13—S19^iv	3.227 (16)	Pb35—S9	3.127 (15)
Pb13—S31^iv	3.179 (15)	Pb35—S10	3.037 (16)
Pb13—S32	3.270 (14)	Pb35—S23	3.061 (16)
Pb13—S53	2.934 (13)	Pb35—S41^vii	2.938 (17)
Pb13—S54	2.903 (14)	Pb35—S42^vii	2.912 (15)
Pb14—S7	3.107 (13)	Pb35—S43	3.158 (18)
Pb14—S8^v	3.042 (16)	Pb35—S49^vii	3.146 (18)
Pb14—S18	2.708 (17)	Pb35—S50^vii	3.316 (17)
Pb14—S20^v	3.667 (15)	Pb36—S9ⁱⁱ	3.040 (16)
Pb14—S31^v	3.610 (16)	Pb36—S10	2.984 (15)
Pb14—S32	3.750 (14)	Pb36—S24ⁱⁱ	2.939 (17)
Pb14—S53ⁱⁱ	3.068 (12)	Pb36—S41^xi	3.003 (16)
Pb14—S54	2.956 (16)	Pb36—S42^vii	2.879 (16)
Tl14—S7	3.107 (13)	Pb36—S44	3.379 (16)
Tl14—S8^v	3.042 (16)	Pb36—S49^vii	3.426 (19)
Tl14—S18	2.708 (17)	Pb36—S50^xi	3.759 (16)
Tl14—S20^v	3.667 (15)	Sb37—S3	2.318 (16)
Tl14—S31^v	3.610 (16)	Sb37—S43	2.341 (18)
Tl14—S32	3.750 (14)	Sb37—S44^vi	2.315 (18)
Tl14—S53ⁱⁱ	3.068 (12)	Sb37—S45	3.267 (17)
Tl14—S54	2.956 (16)	Sb37—S46^vi	3.202 (15)
Sb15—S1	2.277 (14)	Sb37—S48^vii	3.510 (16)
Sb15—S19	2.283 (17)	As37—S3	2.318 (16)
Sb15—S20^vi	2.337 (14)	As37—S43	2.341 (18)
Sb15—S21	3.236 (16)	As37—S44^vi	2.315 (18)
Sb15—S22^vi	3.280 (16)	As37—S45	3.267 (17)
Sb15—S30	3.651 (15)	As37—S46^vi	3.202 (15)
As15—S1	2.277 (14)	As37—S48^vii	3.510 (16)
As15—S19	2.283 (17)	Sb38—S4	2.427 (14)
As15—S20^vi	2.337 (14)	Sb38—S43	3.044 (18)
As15—S21	3.236 (16)	Sb38—S44	2.815 (17)
As15—S22^vi	3.280 (16)	Sb38—S45	2.760 (16)
As15—S30	3.651 (15)	Sb38—S46	2.580 (15)
Sb16—S2	2.358 (13)	Sb38—S47^vii	3.336 (15)
Sb16—S19	3.137 (15)	Sb39—S11	2.481 (16)
Sb16—S20	2.574 (15)	Sb39—S45	3.053 (17)
Sb16—S21	2.988 (17)	Sb39—S46^vi	3.206 (15)
Sb16—S22	2.494 (15)	Sb39—S46^vii	3.408 (16)
Sb16—S29	3.479 (12)	Sb39—S47	2.438 (14)
As16—S2	2.358 (13)	Sb39—S48^vi	2.548 (15)
As16—S19	3.137 (15)	Sb40—S12	2.397 (17)
As16—S20	2.574 (15)	Sb40—S45	2.365 (17)
As16—S21	2.988 (17)	Sb40—S45^vii	3.458 (18)
As16—S22	2.494 (15)	Sb40—S46	2.454 (15)
As16—S29	3.479 (12)	Sb40—S47	3.122 (14)
Sb17—S9	2.401 (15)	Sb40—S48	3.208 (15)
Sb17—S21	2.805 (17)	As40—S12	2.397 (17)
Sb17—S22^vi	3.305 (14)	As40—S45	2.365 (17)
Sb17—S23	2.475 (16)	As40—S45^vii	3.458 (18)
Sb17—S24	2.820 (18)	As40—S46	2.454 (15)
Sb17—S28	3.735 (17)	As40—S47	3.122 (14)
Sb18—S10	2.359 (15)	As40—S48	3.208 (15)
Sb18—S21	2.353 (16)	Pb41—S44^vii	3.010 (18)
Sb18—S22	2.415 (16)	Pb41—S47	2.780 (14)
Sb18—S23	3.146 (17)	Pb41—S48^vi	2.624 (15)
Sb18—S24ⁱⁱ	3.275 (17)	Pb41—S49	2.984 (18)
As18—S10	2.359 (15)	Pb41—S50^vi	2.861 (16)
As18—S21	2.353 (16)	Pb41—S55	2.586 (16)
As18—S22	2.415 (16)	Sb41—S44^vii	3.010 (18)
As18—S23	3.146 (17)	Sb41—S47	2.780 (14)
As18—S24ⁱⁱ	3.275 (17)	Sb41—S48^vi	2.624 (15)
Sb19—S23	2.651 (17)	Sb41—S49	2.984 (18)
Sb19—S24	2.478 (17)	Sb41—S50^vi	2.861 (16)
Sb19—S25^vii	3.302 (15)	Sb41—S55	2.586 (16)
Sb19—S26^viii	3.004 (17)	Sb42—S43^vii	3.014 (19)
Sb19—S41^vii	2.395 (16)	Sb42—S47	3.332 (14)
As19—S23	2.651 (17)	Sb42—S48	3.144 (15)
As19—S24	2.478 (17)	Sb42—S49	2.436 (19)
As19—S25^vii	3.302 (15)	Sb42—S50	2.406 (16)
As19—S26^viii	3.004 (17)	Sb42—S56	2.494 (15)
As19—S41^vii	2.395 (16)	As42—S43^vii	3.014 (19)
Sb20—S23	3.363 (16)	As42—S47	3.332 (14)
Sb20—S24ⁱⁱ	3.190 (18)	As42—S48	3.144 (15)
Sb20—S25^ix	3.662 (15)	As42—S49	2.436 (19)
Sb20—S25^vii	2.532 (16)	As42—S50	2.406 (16)
Sb20—S26^vii	2.480 (16)	As42—S56	2.494 (15)
Sb20—S42^vii	2.410 (15)	Cu43—S42	2.609 (19)
As20—S23	3.363 (16)	Cu43—S49	2.29 (2)
As20—S24ⁱⁱ	3.190 (18)	Cu43—S51	2.282 (17)
As20—S25^ix	3.662 (15)	Cu43—S52	2.281 (19)
As20—S25^vii	2.532 (16)	Pb44a—S34	2.780 (15)
As20—S26^vii	2.480 (16)	Pb44a—S51	3.289 (15)
As20—S42^vii	2.410 (15)	Pb44a—S52	3.343 (14)
Sb21—S24^iv	3.607 (17)	Pb44a—S53	2.967 (12)
Sb21—S25ⁱⁱⁱ	3.305 (16)	Pb44a—S54	2.952 (15)
Sb21—S26ⁱ	3.423 (16)	Pb44a—S55	2.872 (15)
Sb21—S27	2.496 (15)	Pb44a—S56	2.854 (13)
Sb21—S28^iv	2.543 (19)	Sb44b—S34	2.780 (15)
Sb21—S39ⁱⁱⁱ	2.447 (14)	Sb44b—S51	3.289 (15)
Pb22—S23^iv	3.657 (16)	Sb44b—S52	3.343 (14)
Pb22—S25ⁱ	2.782 (15)	Sb44b—S53	2.967 (12)
Pb22—S26ⁱ	2.971 (16)	Sb44b—S54	2.952 (15)
Pb22—S27^vi	2.934 (16)	Sb44b—S55	2.872 (15)
Pb22—S28^iv	3.062 (17)	Sb44b—S56	2.854 (13)
Pb22—S40	2.632 (14)	Pb45—S33	3.346 (17)
Sb22—S23^iv	3.657 (16)	Pb45—S50	2.930 (17)
Sb22—S25ⁱ	2.782 (15)	Pb45—S51ⁱⁱ	3.030 (15)
Sb22—S26ⁱ	2.971 (16)	Pb45—S52	3.010 (15)
Sb22—S27^vi	2.934 (16)	Pb45—S53ⁱⁱ	3.380 (13)
Sb22—S28^iv	3.062 (17)	Pb45—S54	3.447 (14)
Sb22—S40	2.632 (14)	Pb45—S55ⁱⁱ	3.027 (15)
Pb23—S22	3.404 (14)	Pb45—S56	2.991 (14)
Pb23—S27ⁱⁱⁱ	3.048 (16)	As46—S17^vi	3.038 (17)
Pb23—S28ⁱⁱ	2.888 (17)	As46—S18^vi	3.618 (18)
Pb23—S29	3.014 (12)	As46—S40^iv	3.264 (14)
Pb23—S30ⁱⁱ	2.835 (17)	As46—S51	2.285 (17)
Pb23—S37ⁱⁱⁱ	2.643 (15)	As46—S53	2.266 (13)
Sb23—S22	3.404 (14)	As47—S17^vi	3.165 (16)
Sb23—S27ⁱⁱⁱ	3.048 (16)	As47—S40^iv	3.146 (15)
Sb23—S28ⁱⁱ	2.888 (17)	As47—S52	2.246 (16)
Sb23—S29	3.014 (12)	As47—S54	2.317 (16)
Sb23—S30ⁱⁱ	2.835 (17)

Symmetry codes: (i) −x+3/2, y+1/2, −z+1/2; (ii) x−1, y, z; (iii) −x+1/2, y+1/2, −z+1/2; (iv) −x+3/2, y−1/2, −z+1/2; (v) −x+1/2, y−1/2, −z+1/2; (vi) x+1, y, z; (vii) −x+1, −y+1, −z; (viii) −x+2, −y+1, −z; (ix) x, y+1, z; (x) x, y−1, z; (xi) −x, −y+1, −z.

(parasterryite) Parasterryite top

Crystal data top

Ag₄As_10.23Pb_20.21S₅₈Sb_13.56	Z = 4
M_r = 8896.54	F(000) = 15209
Monoclinic, P2₁/c	D_x = 5.753 Mg m⁻³
Hall symbol: -P 2ybc	Mo Kα radiation, λ = 0.71069 Å
a = 8.3965 (5) Å	θ = 6.4–35°
b = 27.954 (7) Å	µ = 41.86 mm⁻¹
c = 43.884 (13) Å	T = 293 K
β = 90.061 (12)°	Paralleliped, black
V = 10300 (3) Å³	0.09 × 0.04 × 0.04 mm

Data collection top

Nonius CCD diffractometer	36071 independent reflections
Radiation source: X-ray tube	18992 reflections with I > 3σ(I)
Graphite monochromator	R_int = 0.178
phi and ω scans method	θ_max = 35°, θ_min = 6.4°
Absorption correction: gaussian Jana2006 (Petricek, Dusek & Palatinus, 2000)	h = −13→13
T_min = 0.023, T_max = 0.078	k = −43→45
246165 measured reflections	l = −70→69

Refinement top

Refinement on F²	0 restraints
R[F² > 2σ(F²)] = 0.066	135 constraints
wR(F²) = 0.164	Weighting scheme based on measured s.u.'s w = 1/(σ²(F) + 0.000484F²)
S = 1.35	(Δ/σ)_max = 1.285
36071 reflections	Δρ_max = 3.68 e Å⁻³
965 parameters	Δρ_min = −2.48 e Å⁻³

Crystal data top

Ag₄As_10.23Pb_20.21S₅₈Sb_13.56	V = 10300 (3) Å³
M_r = 8896.54	Z = 4
Monoclinic, P2₁/c	Mo Kα radiation
a = 8.3965 (5) Å	µ = 41.86 mm⁻¹
b = 27.954 (7) Å	T = 293 K
c = 43.884 (13) Å	0.09 × 0.04 × 0.04 mm
β = 90.061 (12)°

Data collection top

Nonius CCD diffractometer	36071 independent reflections
Absorption correction: gaussian Jana2006 (Petricek, Dusek & Palatinus, 2000)	18992 reflections with I > 3σ(I)
T_min = 0.023, T_max = 0.078	R_int = 0.178
246165 measured reflections

Refinement top

R[F² > 2σ(F²)] = 0.066	0 restraints
wR(F²) = 0.164	(Δ/σ)_max = 1.285
S = 1.35	Δρ_max = 3.68 e Å⁻³
36071 reflections	Δρ_min = −2.48 e Å⁻³
965 parameters

Fractional atomic coordinates and isotropic or equivalent isotropic displacement parameters (Å²) top

	x	y	z	U_iso*/U_eq	Occ. (<1)
Pb1	0.36763 (14)	0.36216 (3)	0.18873 (2)	0.0223 (3)
Pb2	0.87463 (14)	0.36391 (4)	0.18918 (2)	0.0242 (3)
Pb3	0.36370 (14)	0.29977 (3)	0.09552 (2)	0.0239 (3)
Pb4	0.86185 (14)	0.29243 (3)	0.10178 (2)	0.0243 (3)
Pb5	0.35693 (14)	0.45226 (3)	0.10872 (2)	0.0250 (3)
Pb6	0.85479 (14)	0.45238 (3)	0.10944 (2)	0.0256 (3)
Ag7	0.3362 (4)	0.58389 (10)	0.10610 (8)	0.0555 (10)
Pb8	0.81865 (15)	0.59875 (4)	0.11581 (3)	0.0323 (3)
As9	0.6226 (3)	0.49315 (8)	0.18644 (5)	0.0159 (6)
Sb10	0.1312 (2)	0.49109 (6)	0.19319 (4)	0.0210 (4)
Sb11	0.3725 (3)	0.90657 (8)	0.23240 (5)	0.0173 (6)	0.12
As11	0.3725 (3)	0.90657 (8)	0.23240 (5)	0.0173 (6)	0.88
Sb12	0.8665 (3)	0.91492 (6)	0.23679 (4)	0.0203 (4)	0.87
As12	0.8665 (3)	0.91492 (6)	0.23679 (4)	0.0203 (4)	0.13
Pb13	0.61281 (15)	0.78747 (4)	0.22624 (2)	0.0293 (3)
Pb14	0.13196 (15)	0.78428 (4)	0.22712 (2)	0.0250 (3)
Sb15	0.5937 (2)	0.22519 (6)	0.16976 (4)	0.0191 (4)	0.91
As15	0.5937 (2)	0.22519 (6)	0.16976 (4)	0.0191 (4)	0.09
As16	0.1231 (3)	0.23186 (8)	0.17065 (5)	0.0163 (6)
Sb17	0.6199 (3)	0.16758 (7)	0.09448 (5)	0.0210 (5)	0.43
As17	0.6199 (3)	0.16758 (7)	0.09448 (5)	0.0210 (5)	0.57
Sb18	0.1139 (2)	0.15868 (6)	0.08751 (4)	0.0215 (4)
Sb19	0.6161 (2)	0.07517 (6)	0.00797 (4)	0.0168 (4)	0.8
As19	0.6161 (2)	0.07517 (6)	0.00797 (4)	0.0168 (4)	0.2
Pb20	0.1146 (2)	0.08099 (6)	0.01537 (3)	0.0319 (4)	0.46
Sb20	0.1146 (2)	0.08099 (6)	0.01537 (3)	0.0319 (4)	0.54
Pb21	0.38579 (14)	0.00515 (3)	0.06394 (2)	0.0222 (2)
Sb22	0.8772 (2)	0.00802 (6)	0.07129 (4)	0.0177 (4)	0.78
As22	0.8772 (2)	0.00802 (6)	0.07129 (4)	0.0177 (4)	0.22
Sb23	0.3700 (2)	0.07949 (6)	0.15271 (4)	0.0186 (4)	0.82
As23	0.3700 (2)	0.07949 (6)	0.15271 (4)	0.0186 (4)	0.18
Pb24	0.88296 (14)	0.08179 (3)	0.14700 (2)	0.0230 (3)
Ag25	0.3523 (3)	0.16014 (8)	0.23146 (5)	0.0351 (7)
Sb26	0.8696 (3)	0.16689 (7)	0.22674 (4)	0.0208 (5)	0.7
As26	0.8696 (3)	0.16689 (7)	0.22674 (4)	0.0208 (5)	0.3
Pb27	0.39721 (14)	0.61845 (4)	0.19934 (2)	0.0276 (3)
Sb28	0.8947 (3)	0.61462 (7)	0.20042 (4)	0.0210 (5)	0.6
As28	0.8947 (3)	0.61462 (7)	0.20042 (4)	0.0210 (5)	0.4
Sb29	0.6118 (2)	0.03729 (6)	0.22421 (4)	0.0211 (4)
Pb30	0.11604 (14)	0.02959 (4)	0.22269 (2)	0.0251 (3)
Pb31	0.62627 (14)	0.94878 (3)	0.14183 (2)	0.0233 (3)
Pb32	0.11873 (14)	0.95038 (3)	0.14272 (2)	0.0227 (3)
Pb33a	0.62472 (14)	0.86693 (4)	0.06450 (2)	0.0248 (3)
Pb34a	0.14489 (13)	0.87105 (4)	0.06308 (2)	0.0233 (3)
Pb35	0.35797 (15)	0.21290 (4)	0.01550 (2)	0.0273 (3)
Pb36	0.86164 (14)	0.21330 (4)	0.01791 (2)	0.0237 (3)
As37	0.5987 (3)	0.38671 (8)	0.03818 (5)	0.0162 (6)	0.95
Sb37	0.5987 (3)	0.38671 (8)	0.03818 (5)	0.0162 (6)	0.05
Sb38	0.1380 (2)	0.39220 (6)	0.03406 (4)	0.0207 (5)	0.9
As38	0.1380 (2)	0.39220 (6)	0.03406 (4)	0.0207 (5)	0.1
Sb39	0.6318 (3)	0.52810 (7)	0.03770 (5)	0.0220 (5)	0.57
As39	0.6318 (3)	0.52810 (7)	0.03770 (5)	0.0220 (5)	0.43
Sb40	0.0989 (2)	0.52584 (6)	0.04232 (4)	0.0201 (5)	0.87
As40	0.0989 (2)	0.52584 (6)	0.04232 (4)	0.0201 (5)	0.13
Sb41	0.5784 (2)	0.66010 (6)	0.04420 (4)	0.0215 (5)
As42	0.1522 (3)	0.66143 (8)	0.02030 (5)	0.0173 (6)
As43	0.9503 (3)	0.75165 (9)	0.06151 (6)	0.0176 (6)
Pb44a	0.6387 (4)	0.74091 (15)	0.12709 (9)	0.0228 (7)	0.75
Sb44b	0.650 (3)	0.7466 (8)	0.1205 (5)	0.034 (4)	0.25
Ag45	0.2654 (3)	0.70516 (13)	0.09631 (8)	0.0543 (10)
Ag46	0.0835 (5)	0.71966 (9)	0.15450 (7)	0.0559 (11)
Sb47	0.3303 (3)	0.83235 (8)	0.14525 (6)	0.0260 (6)	0.35
As47	0.3303 (3)	0.83235 (8)	0.14525 (6)	0.0260 (6)	0.65
As48	0.8846 (3)	0.84764 (8)	0.16134 (5)	0.0169 (6)
S1	0.6128 (8)	0.30470 (19)	0.14902 (13)	0.0185 (15)
S2	0.1178 (9)	0.3032 (2)	0.14703 (12)	0.0178 (15)
S3	0.6084 (8)	0.3777 (2)	0.08942 (12)	0.0156 (14)
S4	0.1212 (8)	0.37573 (19)	0.08806 (12)	0.0159 (14)
S5	0.6167 (8)	0.4229 (2)	0.15998 (13)	0.0174 (15)
S6	0.1232 (9)	0.42371 (19)	0.15807 (12)	0.0172 (15)
S7	0.6268 (8)	0.3412 (2)	0.23469 (12)	0.0174 (14)
S8	0.1314 (8)	0.3382 (2)	0.23789 (13)	0.0177 (15)
S9	0.6118 (8)	0.23581 (19)	0.06312 (13)	0.0172 (15)
S10	0.1119 (7)	0.2392 (2)	0.06355 (13)	0.0170 (15)
S11	0.6102 (8)	0.5196 (2)	0.09193 (12)	0.0164 (14)
S12	0.1065 (8)	0.5302 (2)	0.09812 (13)	0.0176 (15)
S13	0.4124 (8)	0.5310 (2)	0.16301 (14)	0.0203 (17)
S14	0.8350 (8)	0.5246 (2)	0.16117 (14)	0.0184 (16)
S15	0.3397 (8)	0.4508 (2)	0.22736 (15)	0.0179 (16)
S16	0.9195 (7)	0.4492 (2)	0.22794 (13)	0.0164 (15)
S17	0.5801 (8)	0.8792 (2)	0.20257 (14)	0.0201 (17)
S18	0.1613 (8)	0.8827 (2)	0.20223 (13)	0.0179 (16)
S19	0.3391 (7)	0.2442 (2)	0.20238 (13)	0.0188 (16)
S20	0.9211 (8)	0.2497 (2)	0.20391 (14)	0.0198 (16)
S21	0.4117 (8)	0.1926 (2)	0.12933 (14)	0.0201 (17)
S22	0.8298 (8)	0.1955 (2)	0.12646 (14)	0.0204 (17)
S23	0.3354 (7)	0.1299 (2)	0.05158 (14)	0.0184 (16)
S24	0.8962 (8)	0.1267 (2)	0.05336 (13)	0.0174 (15)
S25	0.6067 (8)	0.9543 (2)	0.02238 (13)	0.0210 (16)
S26	0.1601 (8)	0.9522 (2)	0.02319 (14)	0.0204 (17)
S27	0.6556 (8)	0.0338 (2)	0.10331 (15)	0.0230 (18)
S28	0.1024 (9)	0.0356 (2)	0.10293 (14)	0.0207 (17)
S29	0.5970 (8)	0.1057 (2)	0.18492 (14)	0.0204 (16)
S30	0.1581 (8)	0.1115 (2)	0.18398 (15)	0.0217 (17)
S31	0.3492 (9)	0.6990 (2)	0.24609 (15)	0.0242 (18)
S32	0.9218 (8)	0.6860 (2)	0.23571 (14)	0.0208 (17)
S33	0.6860 (9)	0.6526 (2)	0.17319 (17)	0.029 (2)
S34	0.0939 (9)	0.6303 (3)	0.16317 (16)	0.030 (2)
S35	0.5988 (9)	0.5746 (3)	0.24488 (15)	0.0267 (19)
S36	0.1625 (8)	0.5719 (2)	0.24762 (14)	0.0204 (17)
S37	0.6358 (8)	0.4985 (2)	0.32563 (14)	0.0190 (15)
S38	0.1140 (9)	0.4981 (2)	0.32276 (14)	0.0199 (16)
S39	0.3796 (8)	0.9258 (2)	0.09634 (13)	0.0171 (14)
S40	0.8829 (9)	0.9279 (2)	0.09136 (13)	0.0200 (16)
S41	0.3884 (8)	0.8440 (2)	0.01412 (13)	0.0190 (15)
S42	0.8890 (8)	0.84341 (19)	0.01686 (13)	0.0162 (14)
S43	0.3975 (8)	0.3338 (2)	0.02800 (13)	0.0176 (15)
S44	0.8137 (8)	0.3337 (2)	0.03128 (14)	0.0202 (17)
S45	0.3230 (8)	0.4604 (2)	0.03968 (15)	0.0202 (17)
S46	0.9069 (8)	0.4616 (2)	0.03874 (15)	0.0190 (16)
S47	0.4112 (8)	0.5896 (2)	0.03314 (15)	0.0231 (18)
S48	0.8246 (8)	0.5900 (2)	0.04252 (15)	0.0216 (17)
S49	0.3297 (7)	0.7174 (2)	0.03390 (13)	0.0188 (16)
S50	0.9310 (7)	0.7104 (2)	0.01616 (14)	0.0180 (15)
S51	0.6874 (8)	0.7623 (2)	0.06275 (14)	0.0198 (16)
S52	0.3758 (9)	0.7929 (2)	0.09786 (12)	0.0218 (16)
S53	0.6749 (8)	0.8420 (2)	0.13026 (13)	0.0186 (16)
S54	1.0593 (8)	0.8227 (3)	0.12564 (15)	0.0236 (18)
S55	0.3550 (9)	0.7631 (2)	0.17457 (15)	0.0255 (18)
S56	0.8673 (8)	0.7755 (2)	0.18359 (12)	0.0187 (15)
S57	0.5126 (8)	0.6530 (2)	0.10049 (14)	0.0219 (17)
S58	0.9728 (9)	0.6938 (3)	0.09658 (17)	0.030 (2)

Atomic displacement parameters (Å²) top

	U¹¹	U²²	U³³	U¹²	U¹³	U²³
Pb1	0.0238 (5)	0.0237 (4)	0.0194 (4)	0.0013 (4)	0.0021 (4)	0.0004 (3)
Pb2	0.0275 (5)	0.0248 (4)	0.0203 (4)	−0.0005 (5)	0.0044 (5)	0.0006 (3)
Pb3	0.0245 (5)	0.0213 (4)	0.0261 (4)	−0.0004 (4)	0.0036 (4)	−0.0048 (3)
Pb4	0.0283 (5)	0.0211 (4)	0.0233 (4)	0.0012 (4)	0.0003 (4)	−0.0024 (3)
Pb5	0.0261 (5)	0.0225 (4)	0.0265 (5)	−0.0014 (4)	0.0037 (4)	0.0030 (4)
Pb6	0.0273 (6)	0.0205 (4)	0.0288 (5)	0.0005 (4)	0.0021 (4)	0.0033 (4)
Ag7	0.0449 (17)	0.0421 (14)	0.080 (2)	−0.0317 (13)	0.0088 (15)	−0.0074 (14)
Pb8	0.0338 (6)	0.0228 (5)	0.0403 (6)	−0.0028 (4)	−0.0014 (5)	0.0096 (4)
As9	0.0154 (11)	0.0151 (9)	0.0171 (10)	0.0010 (10)	0.0030 (10)	−0.0006 (8)
Sb10	0.0290 (9)	0.0158 (6)	0.0181 (7)	0.0008 (7)	0.0015 (7)	−0.0019 (5)
Sb11	0.0123 (10)	0.0238 (10)	0.0157 (9)	0.0011 (10)	0.0012 (9)	−0.0001 (8)
As11	0.0123 (10)	0.0238 (10)	0.0157 (9)	0.0011 (10)	0.0012 (9)	−0.0001 (8)
Sb12	0.0254 (9)	0.0153 (7)	0.0203 (7)	−0.0007 (8)	0.0023 (8)	0.0029 (6)
As12	0.0254 (9)	0.0153 (7)	0.0203 (7)	−0.0007 (8)	0.0023 (8)	0.0029 (6)
Pb13	0.0302 (6)	0.0264 (5)	0.0312 (5)	0.0003 (5)	0.0105 (5)	0.0028 (4)
Pb14	0.0256 (5)	0.0266 (4)	0.0230 (4)	−0.0007 (5)	−0.0027 (4)	0.0000 (4)
Sb15	0.0247 (9)	0.0146 (7)	0.0182 (7)	−0.0004 (7)	−0.0003 (7)	0.0007 (6)
As15	0.0247 (9)	0.0146 (7)	0.0182 (7)	−0.0004 (7)	−0.0003 (7)	0.0007 (6)
As16	0.0172 (12)	0.0144 (9)	0.0175 (10)	−0.0006 (10)	0.0017 (10)	0.0007 (8)
Sb17	0.0180 (10)	0.0239 (9)	0.0212 (9)	0.0001 (9)	0.0039 (9)	0.0037 (7)
As17	0.0180 (10)	0.0239 (9)	0.0212 (9)	0.0001 (9)	0.0039 (9)	0.0037 (7)
Sb18	0.0161 (8)	0.0161 (6)	0.0323 (8)	−0.0010 (7)	0.0008 (7)	0.0002 (6)
Sb19	0.0166 (8)	0.0176 (7)	0.0160 (7)	−0.0021 (7)	0.0017 (7)	0.0012 (5)
As19	0.0166 (8)	0.0176 (7)	0.0160 (7)	−0.0021 (7)	0.0017 (7)	0.0012 (5)
Pb20	0.0249 (7)	0.0453 (8)	0.0256 (6)	0.0033 (7)	0.0036 (6)	0.0110 (6)
Sb20	0.0249 (7)	0.0453 (8)	0.0256 (6)	0.0033 (7)	0.0036 (6)	0.0110 (6)
Pb21	0.0238 (5)	0.0180 (4)	0.0248 (4)	0.0005 (4)	0.0016 (4)	0.0021 (3)
Sb22	0.0171 (8)	0.0175 (7)	0.0187 (7)	−0.0012 (7)	0.0037 (7)	0.0018 (6)
As22	0.0171 (8)	0.0175 (7)	0.0187 (7)	−0.0012 (7)	0.0037 (7)	0.0018 (6)
Sb23	0.0166 (8)	0.0184 (7)	0.0209 (7)	−0.0014 (7)	0.0030 (7)	−0.0026 (6)
As23	0.0166 (8)	0.0184 (7)	0.0209 (7)	−0.0014 (7)	0.0030 (7)	−0.0026 (6)
Pb24	0.0249 (5)	0.0183 (4)	0.0258 (4)	0.0014 (4)	0.0023 (4)	0.0005 (3)
Ag25	0.0497 (15)	0.0209 (9)	0.0347 (11)	0.0000 (10)	0.0020 (11)	0.0079 (8)
Sb26	0.0229 (9)	0.0237 (8)	0.0156 (7)	0.0023 (8)	0.0047 (8)	0.0011 (6)
As26	0.0229 (9)	0.0237 (8)	0.0156 (7)	0.0023 (8)	0.0047 (8)	0.0011 (6)
Pb27	0.0262 (6)	0.0308 (5)	0.0258 (5)	0.0014 (5)	0.0009 (4)	0.0021 (4)
Sb28	0.0188 (10)	0.0270 (9)	0.0174 (8)	−0.0015 (8)	0.0004 (8)	0.0035 (7)
As28	0.0188 (10)	0.0270 (9)	0.0174 (8)	−0.0015 (8)	0.0004 (8)	0.0035 (7)
Sb29	0.0201 (8)	0.0234 (7)	0.0199 (7)	−0.0023 (7)	0.0001 (7)	−0.0010 (6)
Pb30	0.0268 (5)	0.0238 (4)	0.0247 (4)	−0.0029 (5)	0.0018 (4)	0.0027 (3)
Pb31	0.0212 (5)	0.0215 (4)	0.0271 (5)	0.0024 (4)	0.0002 (4)	−0.0021 (3)
Pb32	0.0210 (5)	0.0191 (4)	0.0279 (5)	−0.0007 (4)	0.0018 (4)	−0.0030 (3)
Pb33a	0.0229 (5)	0.0267 (4)	0.0248 (4)	0.0024 (5)	−0.0004 (5)	−0.0059 (4)
Pb34a	0.0231 (5)	0.0241 (4)	0.0227 (4)	−0.0045 (4)	0.0040 (4)	−0.0021 (3)
Pb35	0.0274 (6)	0.0254 (5)	0.0291 (5)	0.0028 (5)	0.0029 (5)	−0.0013 (4)
Pb36	0.0232 (5)	0.0261 (4)	0.0218 (4)	−0.0039 (4)	0.0022 (4)	0.0002 (3)
As37	0.0145 (11)	0.0182 (10)	0.0159 (10)	−0.0006 (9)	0.0034 (9)	−0.0020 (8)
Sb37	0.0145 (11)	0.0182 (10)	0.0159 (10)	−0.0006 (9)	0.0034 (9)	−0.0020 (8)
Sb38	0.0253 (9)	0.0193 (7)	0.0175 (7)	−0.0057 (8)	0.0013 (7)	0.0000 (6)
As38	0.0253 (9)	0.0193 (7)	0.0175 (7)	−0.0057 (8)	0.0013 (7)	0.0000 (6)
Sb39	0.0179 (9)	0.0229 (9)	0.0251 (9)	−0.0022 (9)	0.0020 (9)	0.0077 (7)
As39	0.0179 (9)	0.0229 (9)	0.0251 (9)	−0.0022 (9)	0.0020 (9)	0.0077 (7)
Sb40	0.0200 (9)	0.0201 (7)	0.0202 (7)	−0.0037 (7)	0.0025 (7)	0.0009 (6)
As40	0.0200 (9)	0.0201 (7)	0.0202 (7)	−0.0037 (7)	0.0025 (7)	0.0009 (6)
Sb41	0.0203 (8)	0.0162 (7)	0.0281 (8)	−0.0026 (6)	−0.0015 (7)	0.0012 (6)
As42	0.0144 (12)	0.0173 (10)	0.0203 (11)	0.0000 (9)	0.0025 (9)	−0.0006 (8)
As43	0.0201 (12)	0.0134 (10)	0.0194 (11)	−0.0015 (9)	0.0039 (10)	0.0019 (9)
Pb44a	0.0259 (12)	0.0197 (9)	0.0227 (14)	−0.0043 (10)	0.0044 (11)	0.0000 (8)
Sb44b	0.046 (7)	0.040 (8)	0.016 (8)	−0.032 (6)	0.030 (6)	−0.012 (6)
Ag45	0.0286 (14)	0.074 (2)	0.0603 (19)	0.0093 (14)	−0.0050 (12)	−0.0083 (16)
Ag46	0.081 (3)	0.0287 (12)	0.0576 (17)	−0.0063 (14)	0.0141 (16)	−0.0071 (11)
Sb47	0.0223 (11)	0.0246 (10)	0.0310 (11)	0.0085 (9)	0.0100 (10)	0.0095 (9)
As47	0.0223 (11)	0.0246 (10)	0.0310 (11)	0.0085 (9)	0.0100 (10)	0.0095 (9)
As48	0.0158 (11)	0.0143 (9)	0.0205 (10)	−0.0007 (10)	0.0020 (10)	−0.0043 (8)
S1	0.023 (3)	0.009 (2)	0.023 (3)	0.001 (2)	0.002 (3)	−0.0015 (19)
S2	0.023 (3)	0.015 (2)	0.016 (2)	−0.003 (3)	0.001 (3)	0.0014 (19)
S3	0.018 (3)	0.017 (2)	0.011 (2)	−0.002 (2)	0.003 (2)	−0.0033 (18)
S4	0.018 (3)	0.016 (2)	0.014 (2)	0.002 (2)	0.006 (2)	0.0042 (18)
S5	0.016 (3)	0.016 (2)	0.020 (2)	0.001 (2)	0.001 (2)	−0.0014 (19)
S6	0.022 (3)	0.014 (2)	0.015 (2)	−0.006 (3)	0.004 (2)	0.0013 (18)
S7	0.018 (3)	0.020 (2)	0.015 (2)	−0.003 (3)	0.003 (2)	−0.0038 (19)
S8	0.019 (3)	0.018 (2)	0.016 (2)	0.000 (3)	0.004 (2)	0.0016 (19)
S9	0.017 (3)	0.014 (2)	0.020 (3)	0.000 (2)	0.002 (2)	0.000 (2)
S10	0.013 (3)	0.015 (2)	0.023 (3)	−0.001 (2)	0.003 (2)	−0.002 (2)
S11	0.015 (3)	0.018 (2)	0.016 (2)	−0.004 (2)	0.002 (2)	0.0049 (19)
S12	0.014 (3)	0.021 (3)	0.017 (2)	0.000 (2)	0.002 (2)	0.001 (2)
S13	0.017 (3)	0.025 (3)	0.020 (3)	−0.001 (2)	0.001 (2)	0.003 (2)
S14	0.020 (3)	0.013 (2)	0.022 (3)	−0.005 (2)	−0.002 (2)	−0.001 (2)
S15	0.021 (3)	0.017 (2)	0.016 (3)	0.001 (2)	0.003 (3)	0.003 (2)
S16	0.015 (3)	0.018 (3)	0.016 (3)	0.000 (2)	0.002 (2)	−0.004 (2)
S17	0.020 (3)	0.027 (3)	0.014 (3)	0.003 (2)	0.005 (2)	0.003 (2)
S18	0.018 (3)	0.019 (3)	0.016 (3)	0.000 (2)	0.001 (2)	0.003 (2)
S19	0.015 (3)	0.027 (3)	0.015 (2)	0.002 (2)	−0.001 (2)	−0.001 (2)
S20	0.021 (3)	0.021 (3)	0.018 (3)	0.000 (2)	0.000 (2)	0.004 (2)
S21	0.020 (3)	0.019 (3)	0.021 (3)	−0.003 (2)	0.001 (2)	−0.002 (2)
S22	0.027 (3)	0.013 (2)	0.022 (3)	0.000 (2)	0.000 (2)	0.000 (2)
S23	0.013 (3)	0.017 (3)	0.025 (3)	−0.004 (2)	0.002 (2)	0.001 (2)
S24	0.014 (3)	0.014 (2)	0.023 (3)	−0.005 (2)	−0.002 (2)	0.000 (2)
S25	0.017 (3)	0.016 (3)	0.030 (3)	0.000 (2)	−0.005 (2)	0.009 (2)
S26	0.021 (3)	0.020 (3)	0.020 (3)	0.001 (2)	0.003 (2)	0.002 (2)
S27	0.022 (3)	0.019 (3)	0.028 (3)	0.003 (2)	0.006 (3)	0.002 (2)
S28	0.026 (3)	0.016 (2)	0.020 (3)	−0.003 (3)	0.003 (3)	0.001 (2)
S29	0.023 (3)	0.015 (2)	0.023 (3)	0.002 (2)	−0.001 (3)	0.002 (2)
S30	0.023 (3)	0.019 (3)	0.024 (3)	−0.005 (2)	0.002 (3)	0.002 (2)
S31	0.026 (4)	0.019 (3)	0.028 (3)	−0.001 (3)	0.001 (3)	0.000 (2)
S32	0.022 (3)	0.020 (3)	0.021 (3)	−0.001 (2)	0.002 (2)	−0.004 (2)
S33	0.028 (4)	0.023 (3)	0.035 (4)	−0.003 (3)	−0.001 (3)	0.009 (3)
S34	0.028 (4)	0.028 (3)	0.032 (3)	0.006 (3)	0.002 (3)	0.008 (3)
S35	0.018 (3)	0.036 (4)	0.026 (3)	−0.002 (3)	0.007 (3)	0.002 (3)
S36	0.021 (3)	0.018 (3)	0.022 (3)	0.001 (2)	0.005 (2)	0.001 (2)
S37	0.013 (3)	0.016 (2)	0.028 (3)	−0.003 (2)	0.001 (3)	0.002 (2)
S38	0.019 (3)	0.015 (2)	0.025 (3)	−0.003 (3)	0.004 (3)	0.000 (2)
S39	0.014 (3)	0.019 (2)	0.018 (2)	−0.001 (2)	0.005 (2)	−0.0008 (19)
S40	0.021 (3)	0.017 (2)	0.022 (3)	−0.002 (3)	0.004 (3)	0.001 (2)
S41	0.021 (3)	0.021 (3)	0.016 (2)	0.003 (3)	0.002 (2)	0.001 (2)
S42	0.019 (3)	0.011 (2)	0.018 (2)	−0.006 (2)	0.000 (2)	−0.0024 (19)
S43	0.015 (3)	0.020 (3)	0.017 (2)	−0.003 (2)	0.000 (2)	−0.002 (2)
S44	0.018 (3)	0.024 (3)	0.019 (3)	0.005 (2)	0.004 (2)	−0.005 (2)
S45	0.020 (3)	0.020 (3)	0.021 (3)	−0.003 (2)	0.002 (2)	−0.002 (2)
S46	0.019 (3)	0.013 (2)	0.025 (3)	0.002 (2)	−0.003 (2)	0.000 (2)
S47	0.024 (3)	0.018 (3)	0.028 (3)	0.000 (2)	−0.001 (3)	−0.002 (2)
S48	0.022 (3)	0.017 (3)	0.026 (3)	−0.004 (2)	0.005 (2)	0.009 (2)
S49	0.019 (3)	0.019 (3)	0.018 (3)	0.000 (2)	0.000 (2)	−0.002 (2)
S50	0.015 (3)	0.019 (3)	0.021 (3)	0.003 (2)	0.004 (2)	−0.004 (2)
S51	0.025 (3)	0.015 (2)	0.020 (3)	0.006 (2)	0.007 (2)	0.000 (2)
S52	0.022 (3)	0.026 (3)	0.017 (2)	0.001 (3)	0.001 (3)	−0.006 (2)
S53	0.023 (3)	0.014 (2)	0.018 (3)	0.003 (2)	0.005 (2)	0.006 (2)
S54	0.019 (3)	0.029 (3)	0.022 (3)	0.000 (3)	0.007 (2)	0.000 (3)
S55	0.031 (4)	0.020 (3)	0.025 (3)	0.005 (3)	0.009 (3)	0.003 (2)
S56	0.016 (3)	0.023 (3)	0.017 (2)	−0.002 (3)	0.002 (2)	0.002 (2)
S57	0.025 (3)	0.020 (3)	0.020 (3)	−0.002 (2)	0.001 (2)	−0.002 (2)
S58	0.029 (4)	0.030 (3)	0.030 (4)	−0.010 (3)	−0.006 (3)	0.013 (3)

Bond lengths (Å) top

Pb1—S1	3.138 (6)	Pb24—S30ⁱ	2.944 (7)
Pb1—S2	3.236 (6)	Pb24—S38^vi	2.690 (6)
Pb1—S5	2.974 (6)	Ag25—S19	2.677 (7)
Pb1—S6	2.998 (6)	Ag25—S29	3.271 (7)
Pb1—S7	3.026 (6)	Ag25—S30	2.976 (7)
Pb1—S8	3.005 (6)	Ag25—S31^vi	2.905 (8)
Pb1—S15	3.012 (6)	Ag25—S32^vi	2.809 (7)
Pb1—S19	3.359 (7)	Ag25—S35^vi	2.640 (8)
Pb2—S1	3.269 (6)	Sb26—S20	2.558 (7)
Pb2—S2ⁱ	3.234 (6)	Sb26—S29	3.397 (7)
Pb2—S5	3.009 (6)	Sb26—S30ⁱ	3.432 (7)
Pb2—S6ⁱ	3.002 (6)	Sb26—S31^vi	2.366 (7)
Pb2—S7	2.952 (6)	Sb26—S32^xi	2.465 (7)
Pb2—S8ⁱ	3.122 (6)	Sb26—S36^vi	2.897 (7)
Pb2—S16	2.953 (6)	As26—S20	2.558 (7)
Pb2—S20	3.282 (7)	As26—S29	3.397 (7)
Pb3—S1	3.149 (7)	As26—S30ⁱ	3.432 (7)
Pb3—S2	3.061 (6)	As26—S31^vi	2.366 (7)
Pb3—S3	3.006 (6)	As26—S32^xi	2.465 (7)
Pb3—S4	2.960 (6)	As26—S36^vi	2.897 (7)
Pb3—S9	3.091 (6)	Pb27—S13	2.921 (7)
Pb3—S10	3.051 (6)	Pb27—S31	3.072 (7)
Pb3—S21	3.367 (6)	Pb27—S33	2.846 (8)
Pb3—S43	3.124 (6)	Pb27—S34	3.021 (8)
Pb4—S1	2.963 (7)	Pb27—S35	2.893 (7)
Pb4—S2ⁱ	2.943 (7)	Pb27—S36	3.171 (7)
Pb4—S3	3.241 (6)	Sb28—S14	3.090 (6)
Pb4—S4ⁱ	3.244 (6)	Sb28—S32	2.537 (7)
Pb4—S9	3.130 (6)	Sb28—S33	2.373 (8)
Pb4—S10ⁱ	3.070 (6)	Sb28—S34ⁱ	2.378 (8)
Pb4—S22	2.931 (6)	Sb28—S35	3.350 (7)
Pb4—S44	3.327 (7)	Sb28—S36ⁱ	3.284 (7)
Pb5—S3	3.085 (6)	As28—S14	3.090 (6)
Pb5—S4	3.053 (6)	As28—S32	2.537 (7)
Pb5—S5	3.241 (6)	As28—S33	2.373 (8)
Pb5—S6	3.028 (6)	As28—S34ⁱ	2.378 (8)
Pb5—S11	2.933 (6)	As28—S35	3.350 (7)
Pb5—S12	3.064 (6)	As28—S36ⁱ	3.284 (7)
Pb5—S13	3.277 (7)	Sb29—S15^vi	3.244 (6)
Pb5—S45	3.052 (7)	Sb29—S29	2.578 (6)
Pb6—S3	3.069 (6)	Sb29—S35^vi	2.459 (7)
Pb6—S4ⁱ	3.236 (6)	Sb29—S36^vi	2.462 (7)
Pb6—S5	3.096 (6)	Sb29—S37^vi	3.208 (7)
Pb6—S6ⁱ	3.208 (6)	Sb29—S38^vi	3.277 (7)
Pb6—S11	2.887 (6)	Pb30—S16^vi	3.136 (6)
Pb6—S12ⁱ	3.073 (6)	Pb30—S30	2.873 (6)
Pb6—S14	3.043 (6)	Pb30—S35^vi	3.057 (7)
Pb6—S46	3.144 (7)	Pb30—S36^xii	2.925 (7)
Ag7—S11	2.985 (7)	Pb30—S37^vi	3.096 (7)
Ag7—S12	2.469 (7)	Pb30—S38^xii	2.915 (7)
Ag7—S13	2.973 (7)	Pb31—S17	3.323 (6)
Ag7—S34	3.477 (8)	Pb31—S27^xiii	2.928 (7)
Ag7—S47	3.267 (8)	Pb31—S37ⁱⁱⁱ	2.967 (6)
Ag7—S57	2.447 (7)	Pb31—S38ⁱⁱⁱ	3.013 (7)
Pb8—S11	3.010 (6)	Pb31—S39	2.949 (6)
Pb8—S12ⁱ	3.180 (6)	Pb31—S40	3.143 (7)
Pb8—S14	2.877 (6)	Pb31—S53	3.055 (6)
Pb8—S33	3.137 (8)	Pb32—S18	3.245 (6)
Pb8—S34ⁱ	3.233 (8)	Pb32—S28^xiii	2.956 (6)
Pb8—S48	3.226 (7)	Pb32—S37ⁱⁱⁱ	2.827 (6)
Pb8—S57	3.059 (7)	Pb32—S38^v	2.808 (7)
Pb8—S58	3.072 (8)	Pb32—S39	3.066 (6)
As9—S5	2.282 (6)	Pb32—S40ⁱⁱ	3.067 (7)
As9—S13	2.301 (7)	Pb32—S54ⁱⁱ	3.681 (7)
As9—S14	2.277 (7)	Pb33a—S25	3.068 (6)
As9—S15	3.202 (7)	Pb33a—S39	2.981 (6)
As9—S16	3.324 (7)	Pb33a—S40	3.000 (7)
As9—S35	3.434 (8)	Pb33a—S41	3.040 (6)
Sb10—S6	2.435 (6)	Pb33a—S42	3.117 (6)
Sb10—S13	2.927 (7)	Pb33a—S51	2.973 (6)
Sb10—S14ⁱⁱ	3.008 (7)	Pb33a—S52	3.283 (7)
Sb10—S15	2.566 (7)	Pb33a—S53	2.999 (6)
Sb10—S16ⁱⁱ	2.618 (6)	Pb34a—S26	2.868 (6)
Sb10—S36	3.298 (7)	Pb34a—S39	2.891 (6)
Sb11—S7ⁱⁱⁱ	2.328 (6)	Pb34a—S40ⁱⁱ	2.983 (7)
Sb11—S15ⁱⁱⁱ	3.240 (7)	Pb34a—S41	3.060 (6)
Sb11—S16ⁱⁱⁱ	3.232 (6)	Pb34a—S42ⁱⁱ	3.056 (6)
Sb11—S17	2.310 (7)	Pb34a—S52	3.296 (6)
Sb11—S18	2.312 (7)	Pb34a—S54ⁱⁱ	3.142 (7)
Sb11—S37ⁱⁱⁱ	3.619 (6)	Pb35—S9	3.055 (6)
As11—S7ⁱⁱⁱ	2.328 (6)	Pb35—S10	3.041 (6)
As11—S15ⁱⁱⁱ	3.240 (7)	Pb35—S23	2.815 (6)
As11—S16ⁱⁱⁱ	3.232 (6)	Pb35—S41^viii	2.958 (7)
As11—S17	2.310 (7)	Pb35—S42^viii	2.967 (6)
As11—S18	2.312 (7)	Pb35—S43	3.439 (6)
As11—S37ⁱⁱⁱ	3.619 (6)	Pb35—S50^viii	3.524 (6)
Sb12—S8ⁱⁱⁱ	2.415 (6)	Pb35—S51^viii	3.524 (7)
Sb12—S15ⁱⁱⁱ	2.544 (7)	Pb36—S9	2.954 (6)
Sb12—S16^iv	2.559 (6)	Pb36—S10ⁱ	2.994 (6)
Sb12—S17	3.008 (7)	Pb36—S24	2.894 (6)
Sb12—S18ⁱ	3.038 (7)	Pb36—S41^viii	2.993 (7)
Sb12—S38ⁱⁱⁱ	3.501 (6)	Pb36—S42^xiv	3.036 (6)
As12—S8ⁱⁱⁱ	2.415 (6)	Pb36—S44	3.440 (7)
As12—S15ⁱⁱⁱ	2.544 (7)	Pb36—S49^viii	3.392 (6)
As12—S16^iv	2.559 (6)	Pb36—S50^xiv	3.132 (6)
As12—S17	3.008 (7)	As37—S3	2.264 (6)
As12—S18ⁱ	3.038 (7)	As37—S43	2.291 (7)
As12—S38ⁱⁱⁱ	3.501 (6)	As37—S44	2.354 (7)
Pb13—S7ⁱⁱⁱ	3.040 (6)	As37—S45	3.100 (7)
Pb13—S8ⁱⁱⁱ	3.018 (6)	As37—S46	3.329 (7)
Pb13—S17	2.779 (7)	As37—S47^viii	3.200 (7)
Pb13—S19ⁱⁱⁱ	3.382 (6)	Sb37—S3	2.264 (6)
Pb13—S31	3.431 (7)	Sb37—S43	2.291 (7)
Pb13—S55	3.210 (7)	Sb37—S44	2.354 (7)
Pb13—S56	2.859 (6)	Sb37—S45	3.100 (7)
Pb14—S7ⁱⁱⁱ	3.075 (6)	Sb37—S46	3.329 (7)
Pb14—S8^v	3.084 (6)	Sb37—S47^viii	3.200 (7)
Pb14—S18	2.971 (6)	Sb38—S4	2.418 (6)
Pb14—S20ⁱⁱⁱ	3.208 (6)	Sb38—S43	2.736 (6)
Pb14—S31	3.116 (7)	Sb38—S44ⁱⁱ	3.179 (7)
Pb14—S32ⁱⁱ	3.286 (6)	Sb38—S45	2.472 (7)
Pb14—S55	3.027 (7)	Sb38—S46ⁱⁱ	2.752 (6)
Pb14—S56ⁱⁱ	2.942 (6)	Sb38—S48^viii	3.411 (7)
Sb15—S1	2.407 (6)	Sb38—S50^viii	3.664 (6)
Sb15—S19	2.626 (6)	As38—S4	2.418 (6)
Sb15—S20	3.206 (7)	As38—S43	2.736 (6)
Sb15—S21	2.514 (7)	As38—S44ⁱⁱ	3.179 (7)
Sb15—S22	2.868 (7)	As38—S45	2.472 (7)
Sb15—S29	3.406 (6)	As38—S46ⁱⁱ	2.752 (6)
Sb15—S31^vi	3.796 (7)	As38—S48^viii	3.411 (7)
As15—S1	2.407 (6)	As38—S50^viii	3.664 (6)
As15—S19	2.626 (6)	Sb39—S11	2.399 (6)
As15—S20	3.206 (7)	Sb39—S45	3.210 (7)
As15—S21	2.514 (7)	Sb39—S45^viii	3.431 (7)
As15—S22	2.868 (7)	Sb39—S46	2.965 (7)
As15—S29	3.406 (6)	Sb39—S47	2.535 (7)
As15—S31^vi	3.796 (7)	Sb39—S48	2.379 (7)
As16—S2	2.249 (6)	As39—S11	2.399 (6)
As16—S19	2.314 (7)	As39—S45	3.210 (7)
As16—S20ⁱⁱ	2.291 (7)	As39—S45^viii	3.431 (7)
As16—S21	3.218 (7)	As39—S46	2.965 (7)
As16—S22ⁱⁱ	3.297 (7)	As39—S47	2.535 (7)
As16—S30	3.427 (7)	As39—S48	2.379 (7)
Sb17—S9	2.353 (6)	Sb40—S12	2.452 (6)
Sb17—S21	2.424 (7)	Sb40—S45	2.626 (7)
Sb17—S22	2.385 (7)	Sb40—S46ⁱⁱ	2.418 (6)
Sb17—S23	3.220 (7)	Sb40—S46^viii	3.575 (7)
Sb17—S24	3.153 (7)	Sb40—S47	3.196 (7)
Sb17—S27	3.771 (7)	Sb40—S48ⁱⁱ	2.919 (7)
As17—S9	2.353 (6)	As40—S12	2.452 (6)
As17—S21	2.424 (7)	As40—S45	2.626 (7)
As17—S22	2.385 (7)	As40—S46ⁱⁱ	2.418 (6)
As17—S23	3.220 (7)	As40—S46^viii	3.575 (7)
As17—S24	3.153 (7)	As40—S47	3.196 (7)
As17—S27	3.771 (7)	As40—S48ⁱⁱ	2.919 (7)
Sb18—S10	2.485 (6)	Sb41—S43^viii	3.179 (6)
Sb18—S21	3.245 (7)	Sb41—S47	2.468 (7)
Sb18—S22ⁱⁱ	3.108 (7)	Sb41—S48	2.849 (7)
Sb18—S23	2.567 (6)	Sb41—S49	2.671 (6)
Sb18—S24ⁱⁱ	2.528 (6)	Sb41—S50	3.500 (6)
Sb18—S28	3.509 (6)	Sb41—S51	3.109 (6)
Sb19—S23	3.398 (6)	Sb41—S57	2.538 (7)
Sb19—S24	3.404 (6)	As42—S44^viii	2.286 (7)
Sb19—S25^vii	3.437 (6)	As42—S47	3.014 (7)
Sb19—S25^viii	2.441 (6)	As42—S48ⁱⁱ	3.535 (7)
Sb19—S26^viii	2.446 (7)	As42—S49	2.242 (7)
Sb19—S41^viii	2.458 (6)	As42—S50ⁱⁱ	2.315 (7)
As19—S23	3.398 (6)	As42—S58ⁱⁱ	3.779 (8)
As19—S24	3.404 (6)	As43—S42	3.269 (6)
As19—S25^vii	3.437 (6)	As43—S49ⁱ	3.539 (7)
As19—S25^viii	2.441 (6)	As43—S50	2.306 (7)
As19—S26^viii	2.446 (7)	As43—S51	2.228 (7)
As19—S41^viii	2.458 (6)	As43—S54	3.565 (7)
Pb20—S23	2.799 (6)	As43—S58	2.241 (8)
Pb20—S24ⁱⁱ	2.787 (6)	Pb44a—S33	3.216 (8)
Pb20—S25^viii	3.031 (6)	Pb44a—S51	2.915 (7)
Pb20—S26^vii	3.637 (7)	Pb44a—S52	2.939 (8)
Pb20—S26^ix	3.009 (7)	Pb44a—S53	2.845 (7)
Pb20—S42^viii	2.543 (6)	Pb44a—S55	3.224 (8)
Sb20—S23	2.799 (6)	Pb44a—S56	3.283 (7)
Sb20—S24ⁱⁱ	2.787 (6)	Pb44a—S57	2.920 (8)
Sb20—S25^viii	3.031 (6)	Pb44a—S58	3.374 (9)
Sb20—S26^vii	3.637 (7)	Sb44b—S33	3.51 (2)
Sb20—S26^ix	3.009 (7)	Sb44b—S51	2.59 (2)
Sb20—S42^viii	2.543 (6)	Sb44b—S52	2.82 (3)
Pb21—S23	3.554 (6)	Sb44b—S53	2.71 (2)
Pb21—S25^vii	2.963 (6)	Sb44b—S55	3.46 (2)
Pb21—S26^vii	2.998 (7)	Sb44b—S56	3.42 (2)
Pb21—S27	2.961 (7)	Sb44b—S57	2.99 (2)
Pb21—S28	3.050 (7)	Sb44b—S58	3.26 (3)
Pb21—S39^vii	2.636 (6)	Ag45—S49	2.812 (7)
Sb22—S24	3.412 (6)	Ag45—S52	2.624 (7)
Sb22—S25^vii	3.468 (6)	Ag45—S57	2.543 (7)
Sb22—S26^x	3.539 (7)	Ag45—S58ⁱⁱ	2.478 (8)
Sb22—S27	2.440 (7)	Ag46—S34	2.527 (8)
Sb22—S28ⁱ	2.471 (7)	Ag46—S54ⁱⁱ	3.154 (8)
Sb22—S40^vii	2.407 (6)	Ag46—S55	2.729 (8)
As22—S24	3.412 (6)	Ag46—S56ⁱⁱ	2.713 (7)
As22—S25^vii	3.468 (6)	Ag46—S58ⁱⁱ	2.802 (8)
As22—S26^x	3.539 (7)	Sb47—S17	3.528 (7)
As22—S27	2.440 (7)	Sb47—S18	3.200 (7)
As22—S28ⁱ	2.471 (7)	Sb47—S39	3.405 (6)
As22—S40^vii	2.407 (6)	Sb47—S52	2.384 (6)
Sb23—S21	3.343 (7)	Sb47—S53	2.979 (7)
Sb23—S27	3.474 (7)	Sb47—S54ⁱⁱ	2.449 (7)
Sb23—S28	3.367 (7)	Sb47—S55	2.333 (7)
Sb23—S29	2.484 (7)	As47—S17	3.528 (7)
Sb23—S30	2.418 (7)	As47—S18	3.200 (7)
Sb23—S37^vi	2.456 (6)	As47—S39	3.405 (6)
As23—S21	3.343 (7)	As47—S52	2.384 (6)
As23—S27	3.474 (7)	As47—S53	2.979 (7)
As23—S28	3.367 (7)	As47—S54ⁱⁱ	2.449 (7)
As23—S29	2.484 (7)	As47—S55	2.333 (7)
As23—S30	2.418 (7)	As48—S17	3.253 (7)
As23—S37^vi	2.456 (6)	As48—S18ⁱ	3.096 (7)
Pb24—S22	3.333 (6)	As48—S53	2.234 (7)
Pb24—S27	3.021 (7)	As48—S54	2.255 (7)
Pb24—S28ⁱ	2.966 (7)	As48—S56	2.245 (6)
Pb24—S29	2.995 (7)

Symmetry codes: (i) x+1, y, z; (ii) x−1, y, z; (iii) −x+1, y+1/2, −z+1/2; (iv) −x+2, y+1/2, −z+1/2; (v) −x, y+1/2, −z+1/2; (vi) −x+1, y−1/2, −z+1/2; (vii) x, y−1, z; (viii) −x+1, −y+1, −z; (ix) −x, −y+1, −z; (x) x+1, y−1, z; (xi) −x+2, y−1/2, −z+1/2; (xii) −x, y−1/2, −z+1/2; (xiii) x, y+1, z; (xiv) −x+2, −y+1, −z.

Experimental details

	(sterryite)	(parasterryite)
Crystal data
Chemical formula	Ag_1.86As_7.06Bi_0.1Cu_1.73Hg_0.24Pb_19.13S₅₆Sb_16.47Tl_0.24	Ag₄As_10.23Pb_20.21S₅₈Sb_13.56
M_r	8721.7	8896.54
Crystal system, space group	Monoclinic, P2₁/n	Monoclinic, P2₁/c
Temperature (K)	293	293
a, b, c (Å)	8.1891 (10), 28.5294 (13), 42.98 (2)	8.3965 (5), 27.954 (7), 43.884 (13)
β (°)	94.896 (8)	90.061 (12)
V (Å³)	10004.78	10300 (3)
Z	4	4
Radiation type	Mo Kα	Mo Kα
µ (mm⁻¹)	41.57	41.86
Crystal size (mm)	0.14 × 0.08 × 0.03	0.09 × 0.04 × 0.04

Data collection
Diffractometer	Nonius CCD diffractometer	Nonius CCD diffractometer
Absorption correction	Gaussian Jana2006 (Petricek, Dusek & Palatinus, 2000)	Gaussian Jana2006 (Petricek, Dusek & Palatinus, 2000)
T_min, T_max	0.194, 0.594	0.023, 0.078
No. of measured, independent and observed [I > 3σ(I)] reflections	177315, 22702, 13875	246165, 36071, 18992
R_int	0.273	0.178
(sin θ/λ)_max (Å⁻¹)	0.807	0.807

Refinement
R[F² > 2σ(F²)], wR(F²), S	0.135, 0.170, 3.16	0.066, 0.164, 1.35
No. of reflections	22702	36071
No. of parameters	652	965
(Δ/σ)_max	0.029	1.285
Δρ_max, Δρ_min (e Å⁻³)	10.46, −8.35	3.68, −2.48

Computer programs: unknown, Jana2006 (Petricek, Dusek & Palatinus, 2006).

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