B LATTICE,NONEQUIV.ATOMS 1 139 I4/mmm MODE OF CALC=RELA unit=bohr 12.634709 12.634709 7.292453 90.000000 90.000000 90.000000 ATOM -1: X=0.17870000 Y=0.17870000 Z=0.00000000 MULT= 4 ISPLIT= 8 -1: X=0.82130000 Y=0.82130000 Z=0.00000000 -1: X=0.82130000 Y=0.17870000 Z=0.00000000 -1: X=0.17870000 Y=0.82130000 Z=0.00000000 Si NPT= 781 R0=.000100000 RMT= 2.21 Z: 14.00000 LOCAL ROT MATRIX: 0.0000000-0.7071068 0.7071068 0.0000000 0.7071068 0.7071068 -1.0000000 0.0000000 0.0000000