CXY LATTICE,NONEQUIV.ATOMS 4 36 Cmc21 MODE OF CALC=RELA unit=bohr 17.891927 10.397273 9.218084 90.000000 90.000000 90.000000 ATOM -1: X=0.00000000 Y=0.34300000 Z=0.52500000 MULT= 2 ISPLIT= 8 -1: X=0.00000000 Y=0.65700000 Z=0.02500000 Na NPT= 781 R0=.000100000 RMT= 2.35 Z: 11.00000 LOCAL ROT MATRIX: 0.0000000 0.0000000 1.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 ATOM -2: X=0.17100000 Y=0.15200000 Z=0.00000000 MULT= 4 ISPLIT= 8 -2: X=0.82900000 Y=0.84800000 Z=0.50000000 -2: X=0.82900000 Y=0.15200000 Z=0.00000000 -2: X=0.17100000 Y=0.84800000 Z=0.50000000 Si NPT= 781 R0=.000100000 RMT= 1.43 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=0.27500000 Y=0.35200000 Z=0.12700000 MULT= 4 ISPLIT= 8 -3: X=0.72500000 Y=0.64800000 Z=0.62700000 -3: X=0.72500000 Y=0.35200000 Z=0.12700000 -3: X=0.27500000 Y=0.64800000 Z=0.62700000 N NPT= 781 R0=.000100000 RMT= 1.58 Z: 7.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -4: X=0.00000000 Y=0.19500000 Z=0.02400000 MULT= 2 ISPLIT= 8 -4: X=0.00000000 Y=0.80500000 Z=0.52400000 N NPT= 781 R0=.000100000 RMT= 1.58 Z: 7.00000 LOCAL ROT MATRIX: 0.0000000 0.0000000 1.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000