B LATTICE,NONEQUIV.ATOMS 4 140 I4/mcm MODE OF CALC=RELA unit=bohr 15.023323 15.023323 26.531755 90.000000 90.000000 90.000000 ATOM -1: X=0.00000000 Y=0.00000000 Z=0.00000000 MULT= 2 ISPLIT=15 -1: X=0.00000000 Y=0.00000000 Z=0.50000000 La NPT= 781 R0=.000010000 RMT= 2.00000 Z: 57.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -2: X=0.17700000 Y=0.67700000 Z=0.14700000 MULT= 8 ISPLIT=15 -2: X=0.82300000 Y=0.32300000 Z=0.85300000 -2: X=0.32300000 Y=0.17700000 Z=0.14700000 -2: X=0.67700000 Y=0.82300000 Z=0.85300000 -2: X=0.82300000 Y=0.32300000 Z=0.14700000 -2: X=0.17700000 Y=0.67700000 Z=0.85300000 -2: X=0.67700000 Y=0.82300000 Z=0.14700000 -2: X=0.32300000 Y=0.17700000 Z=0.85300000 La NPT= 781 R0=.000010000 RMT= 2.00000 Z: 57.00000 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=0.00000000 Z=0.25000000 MULT= 2 ISPLIT=15 -3: X=0.00000000 Y=0.00000000 Z=0.75000000 Si NPT= 781 R0=.000100000 RMT= 2.00000 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 -4: X=0.61400000 Y=0.11400000 Z=0.00000000 MULT= 4 ISPLIT=15 -4: X=0.38600000 Y=0.88600000 Z=0.00000000 -4: X=0.88600000 Y=0.61400000 Z=0.00000000 -4: X=0.11400000 Y=0.38600000 Z=0.00000000 Si NPT= 781 R0=.000100000 RMT= 2.00000 Z: 14.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000