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The crystal structure of semseyite, Pb 9 Sb 8 S 21  was successfully refined using a single-crystal specimen from Wolfsberg, Harz, Germany, having chemical composition (EPMA) Pb 9.01(1) Sb 8.00(3) S 21.05(5) . The structure belongs to the monoclinic  C 2/ c  space group ( a =13.6267(10) Å,  b =11.9742(9) Å,  c =24.5891(18) Å,  β =105.997(3)°,  V =3856.8(5) Å 3 ,  Z =4,  D c  =6.048 g/cm 3 ). Crystal structure refinement with all atoms refined anisotropically converged to  R  1 =4.64% (I&gt;2σ(I)). The crystal structure is built of two subunits (A and B) showing TlSbS 2 -like topology. Each of them stacks parallel to (001), and  c /2 in thickness. Two cation sites (Pb1 and Sb5) located at central part of the subunit, show mixed occupancy behavior as 95% Pb and 5% Sb at the Pb5 site, and 95% Sb and 5% Pb at the Sb1 site, respectively. Each of subunits are related by unit cell-level twinning mechanism “tropochemical cell twinning” with the TlSbS 2 -like subunits alternatively parallel to (1 1 −4) and (−1 1 4) planes.

Reexamination of the crystal structure of semseyite, Pb 9 Sb 8 S 21