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 5.52279 5.52279 11.13295 90 90 90 I-42d atom x y z Biso B(1,1) B(2,2) B(3,3) B(1,2) B(1,3) B(2,3) Cu 0 0 0 1.60 .01315 .01315 .00317 0 0 0 In 0 0 .5 1.02 .00851 .00851 .00198 0 0 0 S .22946 .25 .125 1.02 .00918 .00694 .00210 0 0 -.0019