CYZ LATTICE,NONEQUIV.ATOMS 13 40 Ama2 MODE OF CALC=RELA unit=bohr 20.414711 26.818993 26.815214 90.000000 90.000000 90.000000 ATOM -1: X=0.00000000 Y=0.00000000 Z=0.99590000 MULT= 2 ISPLIT=15 -1: X=0.50000000 Y=0.00000000 Z=0.99590000 Cs NPT= 781 R0=.000010000 RMT= 2.00000 Z: 55.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -2: X=0.25000000 Y=0.82030000 Z=0.38830000 MULT= 2 ISPLIT=15 -2: X=0.75000000 Y=0.17970000 Z=0.38830000 Cs NPT= 781 R0=.000010000 RMT= 2.00000 Z: 55.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -3: X=0.25000000 Y=0.59380000 Z=0.10540000 MULT= 2 ISPLIT=15 -3: X=0.75000000 Y=0.40620000 Z=0.10540000 Cs NPT= 781 R0=.000010000 RMT= 2.00000 Z: 55.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -4: X=0.25000000 Y=0.14024000 Z=0.22259000 MULT= 2 ISPLIT=15 -4: X=0.75000000 Y=0.85976000 Z=0.22259000 Re NPT= 781 R0=.000005000 RMT= 2.00000 Z: 75.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -5: X=0.13502000 Y=0.28288000 Z=0.27010000 MULT= 4 ISPLIT=15 -5: X=0.86498000 Y=0.71712000 Z=0.27010000 -5: X=0.36498000 Y=0.28288000 Z=0.27010000 -5: X=0.63502000 Y=0.71712000 Z=0.27010000 Re NPT= 781 R0=.000005000 RMT= 2.00000 Z: 75.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -6: X=0.01490000 Y=0.13770000 Z=0.22100000 MULT= 4 ISPLIT=15 -6: X=0.98510000 Y=0.86230000 Z=0.22100000 -6: X=0.48510000 Y=0.13770000 Z=0.22100000 -6: X=0.51490000 Y=0.86230000 Z=0.22100000 Br NPT= 781 R0=.000050000 RMT= 2.00000 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 -7: X=0.25000000 Y=0.43110000 Z=0.31780000 MULT= 2 ISPLIT=15 -7: X=0.75000000 Y=0.56890000 Z=0.31780000 Br NPT= 781 R0=.000050000 RMT= 2.00000 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 -8: X=0.25000000 Y=0.16140000 Z=0.06010000 MULT= 2 ISPLIT=15 -8: X=0.75000000 Y=0.83860000 Z=0.06010000 Cl NPT= 781 R0=.000100000 RMT= 2.00000 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 -9: X=0.25000000 Y=0.06100000 Z=0.36470000 MULT= 2 ISPLIT=15 -9: X=0.75000000 Y=0.93900000 Z=0.36470000 Cl NPT= 781 R0=.000100000 RMT= 2.00000 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 -10: X=0.25000000 Y=0.46840000 Z=0.66450000 MULT= 2 ISPLIT=15 -10: X=0.75000000 Y=0.53160000 Z=0.66450000 Cl NPT= 781 R0=.000100000 RMT= 2.00000 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=0.09990000 Y=0.34940000 Z=0.12290000 MULT= 4 ISPLIT=15 -11: X=0.90010000 Y=0.65060000 Z=0.12290000 -11: X=0.40010000 Y=0.34940000 Z=0.12290000 -11: X=0.59990000 Y=0.65060000 Z=0.12290000 Cl NPT= 781 R0=.000100000 RMT= 2.00000 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 -12: X=0.10010000 Y=0.24700000 Z=0.42740000 MULT= 4 ISPLIT=15 -12: X=0.89990000 Y=0.75300000 Z=0.42740000 -12: X=0.39990000 Y=0.24700000 Z=0.42740000 -12: X=0.60010000 Y=0.75300000 Z=0.42740000 Cl NPT= 781 R0=.000100000 RMT= 2.00000 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 -13: X=0.07210000 Y=0.63530000 Z=0.29960000 MULT= 4 ISPLIT=15 -13: X=0.92790000 Y=0.36470000 Z=0.29960000 -13: X=0.42790000 Y=0.63530000 Z=0.29960000 -13: X=0.57210000 Y=0.36470000 Z=0.29960000 Cl NPT= 781 R0=.000100000 RMT= 2.00000 Z: 17.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000