Roquesite Abrahams S C, Bernstein J L Journal of Chemical Physics 59 (1973) 5415-5420 Piezoelectric nonlinear optic CuGaS2 and CuInS2 crystal structure: Sublattice distortion in AIBIIIC2VI and AIIBIVC2V type chalcopyrites Note: Synthetic sample _database_code_amcsd 0013005 CELL PARAMETERS: 5.5228 5.5228 11.1329 90.000 90.000 90.000 SPACE GROUP: I-42d X-RAY WAVELENGTH: 1.541838 Cell Volume: 339.568 Density (g/cm3): 4.743 MAX. ABS. INTENSITY / VOLUME**2: 169.6563197 RIR: 11.648 RIR based on corundum from Acta Crystallographica A38 (1982) 733-739 2-THETA INTENSITY D-SPACING H K L Multiplicity 17.93 6.51 4.9475 1 0 1 8 27.91 100.00 3.1969 1 1 2 4 28.99 3.45 3.0802 1 0 3 8 32.16 6.09 2.7832 0 0 4 2 32.42 12.14 2.7614 2 0 0 4 37.29 3.62 2.4112 2 1 1 8 43.84 1.08 2.0651 1 0 5 8 44.04 1.44 2.0561 2 1 3 8 46.32 34.86 1.9603 2 0 4 8 46.51 17.04 1.9526 2 2 0 4 50.23 1.02 1.8163 3 0 1 8 54.77 12.16 1.6759 1 1 6 4 55.11 23.62 1.6664 3 1 2 8 57.67 4.06 1.5985 2 2 4 4 67.28 2.33 1.3916 0 0 8 2 67.88 4.36 1.3807 4 0 0 4 74.63 7.84 1.2717 3 1 6 8 74.92 3.84 1.2675 3 3 2 4 76.68 1.35 1.2427 2 0 8 8 77.11 1.40 1.2369 4 0 4 8 77.26 1.41 1.2349 4 2 0 8 85.73 4.04 1.1333 2 2 8 4 86.15 7.77 1.1288 4 2 4 8 ================================================================================ XPOW Copyright 1993 Bob Downs, Ranjini Swaminathan and Kurt Bartelmehs For reference, see Downs et al. (1993) American Mineralogist 78, 1104-1107.