CXY LATTICE,NONEQUIV.ATOMS 20 36 Cmc21 MODE OF CALC=RELA unit=bohr 29.102538 29.581584 25.886791 90.000000 90.000000 90.000000 ATOM -1: X=0.00000000 Y=0.61845000 Z=0.06313000 MULT= 2 ISPLIT= 8 -1: X=0.00000000 Y=0.38155000 Z=0.56313000 Te NPT= 781 R0=.000010000 RMT= 2.50000 Z: 52.00000 LOCAL ROT MATRIX: 0.0000000 0.0000000 1.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 ATOM -2: X=0.32345000 Y=0.37292000 Z=0.26021000 MULT= 4 ISPLIT= 8 -2: X=0.67655000 Y=0.62708000 Z=0.76021000 -2: X=0.67655000 Y=0.37292000 Z=0.26021000 -2: X=0.32345000 Y=0.62708000 Z=0.76021000 Te NPT= 781 R0=.000010000 RMT= 2.50000 Z: 52.00000 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=0.12224000 Z=0.42822000 MULT= 2 ISPLIT= 8 -3: X=0.00000000 Y=0.87776000 Z=0.92822000 Te NPT= 781 R0=.000010000 RMT= 2.50000 Z: 52.00000 LOCAL ROT MATRIX: 0.0000000 0.0000000 1.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 ATOM -4: X=0.09106000 Y=0.38306000 Z=0.24857000 MULT= 4 ISPLIT= 8 -4: X=0.90894000 Y=0.61694000 Z=0.74857000 -4: X=0.90894000 Y=0.38306000 Z=0.24857000 -4: X=0.09106000 Y=0.61694000 Z=0.74857000 Te NPT= 781 R0=.000010000 RMT= 2.50000 Z: 52.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -5: X=0.00000000 Y=0.11354000 Z=0.10613000 MULT= 2 ISPLIT= 8 -5: X=0.00000000 Y=0.88646000 Z=0.60613000 Te NPT= 781 R0=.000010000 RMT= 2.50000 Z: 52.00000 LOCAL ROT MATRIX: 0.0000000 0.0000000 1.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 ATOM -6: X=0.00000000 Y=0.63011000 Z=0.46203000 MULT= 2 ISPLIT= 8 -6: X=0.00000000 Y=0.36989000 Z=0.96203000 Te NPT= 781 R0=.000010000 RMT= 2.50000 Z: 52.00000 LOCAL ROT MATRIX: 0.0000000 0.0000000 1.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 ATOM -7: X=0.00000000 Y=0.14868000 Z=0.77990000 MULT= 2 ISPLIT= 8 -7: X=0.00000000 Y=0.85132000 Z=0.27990000 Ag NPT= 781 R0=.000010000 RMT= 2.50000 Z: 47.00000 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=0.62332000 Z=0.26270000 MULT= 2 ISPLIT= 8 -8: X=0.00000000 Y=0.37668000 Z=0.76270000 Ag NPT= 781 R0=.000010000 RMT= 2.50000 Z: 47.00000 LOCAL ROT MATRIX: 0.0000000 0.0000000 1.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 ATOM -9: X=0.35827000 Y=0.03909000 Z=0.15522000 MULT= 4 ISPLIT= 8 -9: X=0.64173000 Y=0.96091000 Z=0.65522000 -9: X=0.64173000 Y=0.03909000 Z=0.15522000 -9: X=0.35827000 Y=0.96091000 Z=0.65522000 Ag NPT= 781 R0=.000010000 RMT= 2.50000 Z: 47.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -10: X=0.38140000 Y=0.01450000 Z=0.38170000 MULT= 4 ISPLIT= 8 -10: X=0.61860000 Y=0.98550000 Z=0.88170000 -10: X=0.61860000 Y=0.01450000 Z=0.38170000 -10: X=0.38140000 Y=0.98550000 Z=0.88170000 Ag NPT= 781 R0=.000010000 RMT= 2.50000 Z: 47.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -11: X=0.39709000 Y=0.24631000 Z=0.14191000 MULT= 4 ISPLIT= 8 -11: X=0.60291000 Y=0.75369000 Z=0.64191000 -11: X=0.60291000 Y=0.24631000 Z=0.14191000 -11: X=0.39709000 Y=0.75369000 Z=0.64191000 Ag NPT= 781 R0=.000010000 RMT= 2.50000 Z: 47.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -12: X=0.37530000 Y=0.22793000 Z=0.36990000 MULT= 4 ISPLIT= 8 -12: X=0.62470000 Y=0.77207000 Z=0.86990000 -12: X=0.62470000 Y=0.22793000 Z=0.36990000 -12: X=0.37530000 Y=0.77207000 Z=0.86990000 Ag NPT= 781 R0=.000010000 RMT= 2.50000 Z: 47.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -13: X=0.09240000 Y=0.03005000 Z=0.28460000 MULT= 4 ISPLIT= 8 -13: X=0.90760000 Y=0.96995000 Z=0.78460000 -13: X=0.90760000 Y=0.03005000 Z=0.28460000 -13: X=0.09240000 Y=0.96995000 Z=0.78460000 Ag NPT= 781 R0=.000010000 RMT= 2.50000 Z: 47.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -14: X=0.39234000 Y=0.40550000 Z=0.44750000 MULT= 4 ISPLIT= 8 -14: X=0.60766000 Y=0.59450000 Z=0.94750000 -14: X=0.60766000 Y=0.40550000 Z=0.44750000 -14: X=0.39234000 Y=0.59450000 Z=0.94750000 Ag NPT= 781 R0=.000010000 RMT= 2.50000 Z: 47.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -15: X=0.40480000 Y=0.43030000 Z=0.08940000 MULT= 4 ISPLIT= 8 -15: X=0.59520000 Y=0.56970000 Z=0.58940000 -15: X=0.59520000 Y=0.43030000 Z=0.08940000 -15: X=0.40480000 Y=0.56970000 Z=0.58940000 Ag NPT= 781 R0=.000010000 RMT= 2.50000 Z: 47.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -16: X=0.10300000 Y=0.26490000 Z=0.39580000 MULT= 4 ISPLIT= 8 -16: X=0.89700000 Y=0.73510000 Z=0.89580000 -16: X=0.89700000 Y=0.26490000 Z=0.39580000 -16: X=0.10300000 Y=0.73510000 Z=0.89580000 Ag NPT= 781 R0=.000010000 RMT= 2.50000 Z: 47.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -17: X=0.11840000 Y=0.24080000 Z=0.13760000 MULT= 4 ISPLIT= 8 -17: X=0.88160000 Y=0.75920000 Z=0.63760000 -17: X=0.88160000 Y=0.24080000 Z=0.13760000 -17: X=0.11840000 Y=0.75920000 Z=0.63760000 Ag NPT= 781 R0=.000010000 RMT= 2.50000 Z: 47.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -18: X=0.24981000 Y=0.49710000 Z=0.00860000 MULT= 4 ISPLIT= 8 -18: X=0.75019000 Y=0.50290000 Z=0.50860000 -18: X=0.75019000 Y=0.49710000 Z=0.00860000 -18: X=0.24981000 Y=0.50290000 Z=0.50860000 Br NPT= 781 R0=.000050000 RMT= 2.45 Z: 35.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -19: X=0.25460000 Y=0.24810000 Z=0.01100000 MULT= 4 ISPLIT= 8 -19: X=0.74540000 Y=0.75190000 Z=0.51100000 -19: X=0.74540000 Y=0.24810000 Z=0.01100000 -19: X=0.25460000 Y=0.75190000 Z=0.51100000 Br NPT= 781 R0=.000050000 RMT= 2.45 Z: 35.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -20: X=0.23922000 Y=0.12947000 Z=0.26450000 MULT= 4 ISPLIT= 8 -20: X=0.76078000 Y=0.87053000 Z=0.76450000 -20: X=0.76078000 Y=0.12947000 Z=0.26450000 -20: X=0.23922000 Y=0.87053000 Z=0.76450000 Br NPT= 781 R0=.000050000 RMT= 2.45 Z: 35.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000