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The crystal structure of the partially ordered vacancy compound Cu2In14/3□4/3Se8, belonging to the system I3-III7-□2-VI12, was analyzed using X-ray powder diffraction data. Several structural models were derived from the structure of the selenium-rich phase β -Cu0.39In1.2Se2 by permuting the cations in the available Wyckoff positions. The refinement of the best model by the Rietveld method in the tetragonal space group P $\overline 4 $ 2 c (No 112), with unit-cell parameters a = 5.7487(3) Å, c = 11.5106(6) Å, V = 380.40(3) Å3, led to R p = 9.0%, R wp = 9.9%, R exp = 7.2%, S = 1.4 for 134 independent reflections. This model has the following Wyckoff site atomic distribution: Cu in 2 e (0,0,0); In in 2 b (½,0,¼), 2 d (0,½,¼), and 2 f (½,½,0);□ in 2 f (½,½,0); Se in 8 n (x , y , z). [ABSTRACT FROM AUTHOR]

X-ray powder diffraction data, unit-cell parameters, and space group for methylene bis(thiocyanate) (C3H2N2S2) are reported [a = 6.6888(4) Å, b = 8.0616(6) Å, c = 11.089(1) Å, β = 105.33(1), Z = 4, unit-cell volume V = 576.68(7) Å3, with M20 = 56.0 and F30 = 43.8 (0.0079, 87)]. All measured lines were indexed and are consistent with the monoclinic I2/c space group. [ABSTRACT FROM AUTHOR]