CXY LATTICE,NONEQUIV.ATOMS 7 36 Cmc21 MODE OF CALC=RELA unit=bohr 14.815453 23.564885 16.138261 90.000000 90.000000 90.000000 ATOM -1: X=0.00000000 Y=0.33110000 Z=0.10010000 MULT= 2 ISPLIT= 8 -1: X=0.00000000 Y=0.66890000 Z=0.60010000 Sb NPT= 781 R0=.000010000 RMT= 2.50000 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=0.14450000 Z=0.66930000 MULT= 2 ISPLIT= 8 -2: X=0.00000000 Y=0.85550000 Z=0.16930000 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 -3: X=0.18910000 Y=0.06250000 Z=0.32680000 MULT= 4 ISPLIT= 8 -3: X=0.81090000 Y=0.93750000 Z=0.82680000 -3: X=0.81090000 Y=0.06250000 Z=0.32680000 -3: X=0.18910000 Y=0.93750000 Z=0.82680000 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 -4: X=0.31440000 Y=0.12340000 Z=0.01350000 MULT= 4 ISPLIT= 8 -4: X=0.68560000 Y=0.87660000 Z=0.51350000 -4: X=0.68560000 Y=0.12340000 Z=0.01350000 -4: X=0.31440000 Y=0.87660000 Z=0.51350000 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 -5: X=0.00000000 Y=0.02980000 Z=0.02220000 MULT= 2 ISPLIT= 8 -5: X=0.00000000 Y=0.97020000 Z=0.52220000 S NPT= 781 R0=.000100000 RMT= 2.07 Z: 16.00000 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=0.51420000 Z=0.20410000 MULT= 2 ISPLIT= 8 -6: X=0.00000000 Y=0.48580000 Z=0.70410000 S NPT= 781 R0=.000100000 RMT= 2.07 Z: 16.00000 LOCAL ROT MATRIX: 0.0000000 0.0000000 1.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 ATOM -7: X=0.23040000 Y=0.26790000 Z=0.26970000 MULT= 4 ISPLIT= 8 -7: X=0.76960000 Y=0.73210000 Z=0.76970000 -7: X=0.76960000 Y=0.26790000 Z=0.26970000 -7: X=0.23040000 Y=0.73210000 Z=0.76970000 S NPT= 781 R0=.000100000 RMT= 2.07 Z: 16.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000