CYZ LATTICE,NONEQUIV.ATOMS 13 40 Ama2 MODE OF CALC=RELA unit=bohr 20.184165 26.584667 26.660256 90.000000 90.000000 90.000000 ATOM -1: X=0.00000000 Y=0.00000000 Z=0.00000000 MULT= 2 ISPLIT=15 -1: X=0.50000000 Y=0.00000000 Z=0.00000000 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=0.82100000 Z=0.38160000 MULT= 2 ISPLIT=15 -2: X=0.75000000 Y=0.17900000 Z=0.38160000 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=0.59110000 Z=0.10610000 MULT= 2 ISPLIT=15 -3: X=0.75000000 Y=0.40890000 Z=0.10610000 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=0.14040000 Z=0.22300000 MULT= 2 ISPLIT=15 -4: X=0.75000000 Y=0.85960000 Z=0.22300000 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=0.13430000 Y=0.28470000 Z=0.27010000 MULT= 4 ISPLIT=15 -5: X=0.86570000 Y=0.71530000 Z=0.27010000 -5: X=0.36570000 Y=0.28470000 Z=0.27010000 -5: X=0.63430000 Y=0.71530000 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=0.09840000 Y=0.34960000 Z=0.12050000 MULT= 4 ISPLIT=15 -6: X=0.90160000 Y=0.65040000 Z=0.12050000 -6: X=0.40160000 Y=0.34960000 Z=0.12050000 -6: X=0.59840000 Y=0.65040000 Z=0.12050000 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 -7: X=0.09940000 Y=0.24840000 Z=0.42860000 MULT= 4 ISPLIT=15 -7: X=0.90060000 Y=0.75160000 Z=0.42860000 -7: X=0.40060000 Y=0.24840000 Z=0.42860000 -7: X=0.59940000 Y=0.75160000 Z=0.42860000 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 -8: X=0.07280000 Y=0.63170000 Z=0.29960000 MULT= 4 ISPLIT=15 -8: X=0.92720000 Y=0.36830000 Z=0.29960000 -8: X=0.42720000 Y=0.63170000 Z=0.29960000 -8: X=0.57280000 Y=0.36830000 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 ATOM -9: X=0.25000000 Y=0.16120000 Z=0.05950000 MULT= 2 ISPLIT=15 -9: X=0.75000000 Y=0.83880000 Z=0.05950000 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=0.06230000 Z=0.36750000 MULT= 2 ISPLIT=15 -10: X=0.75000000 Y=0.93770000 Z=0.36750000 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=0.25000000 Y=0.42370000 Z=0.31570000 MULT= 2 ISPLIT=15 -11: X=0.75000000 Y=0.57630000 Z=0.31570000 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=0.02620000 Y=0.14220000 Z=0.22250000 MULT= 4 ISPLIT=15 -12: X=0.97380000 Y=0.85780000 Z=0.22250000 -12: X=0.47380000 Y=0.14220000 Z=0.22250000 -12: X=0.52620000 Y=0.85780000 Z=0.22250000 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=0.25000000 Y=0.46820000 Z=0.66640000 MULT= 2 ISPLIT=15 -13: X=0.75000000 Y=0.53180000 Z=0.66640000 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