CXY LATTICE,NONEQUIV.ATOMS 12 36 Cmc21 MODE OF CALC=RELA unit=bohr 18.935056 30.613563 22.053104 90.000000 90.000000 90.000000 ATOM -1: X=0.00000000 Y=0.20800000 Z=0.00000000 MULT= 2 ISPLIT= 8 -1: X=0.00000000 Y=0.79200000 Z=0.50000000 Sb NPT= 781 R0=.000010000 RMT= 2.36 Z: 51.00000 LOCAL ROT MATRIX: 0.0000000 0.0000000 1.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 ATOM -2: X=0.00000000 Y=0.66940000 Z=0.39220000 MULT= 2 ISPLIT= 8 -2: X=0.00000000 Y=0.33060000 Z=0.89220000 Cl NPT= 781 R0=.000100000 RMT= 1.82 Z: 17.00000 LOCAL ROT MATRIX: 0.0000000 0.0000000 1.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 ATOM -3: X=0.00000000 Y=0.08730000 Z=0.11700000 MULT= 2 ISPLIT= 8 -3: X=0.00000000 Y=0.91270000 Z=0.61700000 Cl NPT= 781 R0=.000100000 RMT= 1.82 Z: 17.00000 LOCAL ROT MATRIX: 0.0000000 0.0000000 1.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 ATOM -4: X=0.33400000 Y=0.35150000 Z=0.38600000 MULT= 4 ISPLIT= 8 -4: X=0.66600000 Y=0.64850000 Z=0.88600000 -4: X=0.66600000 Y=0.35150000 Z=0.38600000 -4: X=0.33400000 Y=0.64850000 Z=0.88600000 Cl NPT= 781 R0=.000100000 RMT= 1.82 Z: 17.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -5: X=0.16680000 Y=0.26470000 Z=0.11900000 MULT= 4 ISPLIT= 8 -5: X=0.83320000 Y=0.73530000 Z=0.61900000 -5: X=0.83320000 Y=0.26470000 Z=0.11900000 -5: X=0.16680000 Y=0.73530000 Z=0.61900000 Cl NPT= 781 R0=.000100000 RMT= 1.82 Z: 17.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -6: X=0.16600000 Y=0.08240000 Z=0.39760000 MULT= 4 ISPLIT= 8 -6: X=0.83400000 Y=0.91760000 Z=0.89760000 -6: X=0.83400000 Y=0.08240000 Z=0.39760000 -6: X=0.16600000 Y=0.91760000 Z=0.89760000 Cl NPT= 781 R0=.000100000 RMT= 1.82 Z: 17.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -7: X=0.00000000 Y=0.26180000 Z=0.40500000 MULT= 2 ISPLIT= 8 -7: X=0.00000000 Y=0.73820000 Z=0.90500000 Cl NPT= 781 R0=.000100000 RMT= 1.82 Z: 17.00000 LOCAL ROT MATRIX: 0.0000000 0.0000000 1.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 ATOM -8: X=0.00000000 Y=0.13470000 Z=0.63570000 MULT= 2 ISPLIT= 8 -8: X=0.00000000 Y=0.86530000 Z=0.13570000 Cl NPT= 781 R0=.000100000 RMT= 1.82 Z: 17.00000 LOCAL ROT MATRIX: 0.0000000 0.0000000 1.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 ATOM -9: X=0.00000000 Y=0.45570000 Z=0.32700000 MULT= 2 ISPLIT= 8 -9: X=0.00000000 Y=0.54430000 Z=0.82700000 Cl NPT= 781 R0=.000100000 RMT= 1.82 Z: 17.00000 LOCAL ROT MATRIX: 0.0000000 0.0000000 1.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 ATOM -10: X=0.33400000 Y=0.03460000 Z=0.13060000 MULT= 4 ISPLIT= 8 -10: X=0.66600000 Y=0.96540000 Z=0.63060000 -10: X=0.66600000 Y=0.03460000 Z=0.13060000 -10: X=0.33400000 Y=0.96540000 Z=0.63060000 Cl NPT= 781 R0=.000100000 RMT= 1.82 Z: 17.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -11: X=0.00000000 Y=0.45890000 Z=0.14950000 MULT= 2 ISPLIT= 8 -11: X=0.00000000 Y=0.54110000 Z=0.64950000 As NPT= 781 R0=.000050000 RMT= 2.01 Z: 33.00000 LOCAL ROT MATRIX: 0.0000000 0.0000000 1.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 ATOM -12: X=0.00000000 Y=0.14000000 Z=0.45840000 MULT= 2 ISPLIT= 8 -12: X=0.00000000 Y=0.86000000 Z=0.95840000 As NPT= 781 R0=.000050000 RMT= 2.01 Z: 33.00000 LOCAL ROT MATRIX: 0.0000000 0.0000000 1.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000