B LATTICE,NONEQUIV.ATOMS 3 74 Imma MODE OF CALC=RELA unit=bohr 7.464418 7.653391 24.982179 90.000000 90.000000 90.000000 ATOM -1: X=0.00000000 Y=0.25000000 Z=0.62700000 MULT= 2 ISPLIT= 8 -1: X=0.00000000 Y=0.75000000 Z=0.37300000 Y NPT= 781 R0=.000010000 RMT= 2.50000 Z: 39.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -2: X=0.00000000 Y=0.25000000 Z=0.03200000 MULT= 2 ISPLIT= 8 -2: X=0.00000000 Y=0.75000000 Z=0.96800000 Si NPT= 781 R0=.000100000 RMT= 1.96 Z: 14.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -3: X=0.00000000 Y=0.25000000 Z=0.19000000 MULT= 2 ISPLIT= 8 -3: X=0.00000000 Y=0.75000000 Z=0.81000000 Si NPT= 781 R0=.000100000 RMT= 1.96 Z: 14.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000