CYZ LATTICE,NONEQUIV.ATOMS 13 40 Ama2 MODE OF CALC=RELA unit=bohr 20.201172 26.456166 26.569549 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=0.17940000 Z=0.61840000 MULT= 2 ISPLIT=15 -2: X=0.75000000 Y=0.82060000 Z=0.61840000 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=0.40830000 Z=0.89430000 MULT= 2 ISPLIT=15 -3: X=0.75000000 Y=0.59170000 Z=0.89430000 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=0.13420000 Y=0.21500000 Z=0.23050000 MULT= 4 ISPLIT=15 -4: X=0.86580000 Y=0.78500000 Z=0.23050000 -4: X=0.36580000 Y=0.21500000 Z=0.23050000 -4: X=0.63420000 Y=0.78500000 Z=0.23050000 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=0.25000000 Y=0.36060000 Z=0.27710000 MULT= 2 ISPLIT=15 -5: X=0.75000000 Y=0.63940000 Z=0.27710000 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=0.25000000 Y=0.52810000 Z=0.33640000 MULT= 2 ISPLIT=15 -6: X=0.75000000 Y=0.47190000 Z=0.33640000 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=0.57230000 Y=0.13100000 Z=0.19980000 MULT= 4 ISPLIT=15 -7: X=0.42770000 Y=0.86900000 Z=0.19980000 -7: X=0.92770000 Y=0.13100000 Z=0.19980000 -7: X=0.07230000 Y=0.86900000 Z=0.19980000 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=0.25000000 Y=0.33800000 Z=0.44320000 MULT= 2 ISPLIT=15 -8: X=0.75000000 Y=0.66200000 Z=0.44320000 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=0.09440000 Y=0.14510000 Z=0.38050000 MULT= 4 ISPLIT=15 -9: X=0.90560000 Y=0.85490000 Z=0.38050000 -9: X=0.40560000 Y=0.14510000 Z=0.38050000 -9: X=0.59440000 Y=0.85490000 Z=0.38050000 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=0.02520000 Y=0.35570000 Z=0.28420000 MULT= 4 ISPLIT=15 -10: X=0.97480000 Y=0.64430000 Z=0.28420000 -10: X=0.47480000 Y=0.35570000 Z=0.28420000 -10: X=0.52520000 Y=0.64430000 Z=0.28420000 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=0.07840000 Z=0.18320000 MULT= 2 ISPLIT=15 -11: X=0.75000000 Y=0.92160000 Z=0.18320000 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=0.25000000 Y=0.44460000 Z=0.13190000 MULT= 2 ISPLIT=15 -12: X=0.75000000 Y=0.55540000 Z=0.13190000 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=0.09750000 Y=0.25630000 Z=0.07060000 MULT= 4 ISPLIT=15 -13: X=0.90250000 Y=0.74370000 Z=0.07060000 -13: X=0.40250000 Y=0.25630000 Z=0.07060000 -13: X=0.59750000 Y=0.74370000 Z=0.07060000 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