P LATTICE,NONEQUIV.ATOMS 12 55 Pbam MODE OF CALC=RELA unit=bohr 23.621577 41.422797 8.579357 90.000000 90.000000 90.000000 ATOM -1: X=0.00000000 Y=0.50000000 Z=0.00000000 MULT= 2 ISPLIT= 8 -1: X=0.50000000 Y=0.00000000 Z=0.00000000 Ca NPT= 781 R0=.000050000 RMT= 2.50000 Z: 20.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -2: X=0.36440000 Y=0.13770000 Z=0.50000000 MULT= 4 ISPLIT= 8 -2: X=0.63560000 Y=0.86230000 Z=0.50000000 -2: X=0.13560000 Y=0.63770000 Z=0.50000000 -2: X=0.86440000 Y=0.36230000 Z=0.50000000 Ca NPT= 781 R0=.000050000 RMT= 2.50000 Z: 20.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -3: X=0.06070000 Y=0.09090000 Z=0.50000000 MULT= 4 ISPLIT= 8 -3: X=0.93930000 Y=0.90910000 Z=0.50000000 -3: X=0.43930000 Y=0.59090000 Z=0.50000000 -3: X=0.56070000 Y=0.40910000 Z=0.50000000 Ca NPT= 781 R0=.000050000 RMT= 2.50000 Z: 20.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -4: X=0.12270000 Y=0.26150000 Z=0.50000000 MULT= 4 ISPLIT= 8 -4: X=0.87730000 Y=0.73850000 Z=0.50000000 -4: X=0.37730000 Y=0.76150000 Z=0.50000000 -4: X=0.62270000 Y=0.23850000 Z=0.50000000 Ca NPT= 781 R0=.000050000 RMT= 2.50000 Z: 20.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -5: X=0.28910000 Y=0.39760000 Z=0.00000000 MULT= 4 ISPLIT= 8 -5: X=0.71090000 Y=0.60240000 Z=0.00000000 -5: X=0.21090000 Y=0.89760000 Z=0.00000000 -5: X=0.78910000 Y=0.10240000 Z=0.00000000 Ca NPT= 781 R0=.000050000 RMT= 2.50000 Z: 20.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -6: X=0.22170000 Y=0.04580000 Z=0.00000000 MULT= 4 ISPLIT= 8 -6: X=0.77830000 Y=0.95420000 Z=0.00000000 -6: X=0.27830000 Y=0.54580000 Z=0.00000000 -6: X=0.72170000 Y=0.45420000 Z=0.00000000 Zn NPT= 781 R0=.000050000 RMT= 2.50000 Z: 30.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -7: X=0.38150000 Y=0.23930000 Z=0.00000000 MULT= 4 ISPLIT= 8 -7: X=0.61850000 Y=0.76070000 Z=0.00000000 -7: X=0.11850000 Y=0.73930000 Z=0.00000000 -7: X=0.88150000 Y=0.26070000 Z=0.00000000 Zn NPT= 781 R0=.000050000 RMT= 2.50000 Z: 30.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -8: X=0.00000000 Y=0.00000000 Z=0.00000000 MULT= 2 ISPLIT= 8 -8: X=0.50000000 Y=0.50000000 Z=0.00000000 Sb NPT= 781 R0=.000010000 RMT= 2.50000 Z: 51.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -9: X=0.19400000 Y=0.49650000 Z=0.50000000 MULT= 4 ISPLIT= 8 -9: X=0.80600000 Y=0.50350000 Z=0.50000000 -9: X=0.30600000 Y=0.99650000 Z=0.50000000 -9: X=0.69400000 Y=0.00350000 Z=0.50000000 Sb NPT= 781 R0=.000010000 RMT= 2.50000 Z: 51.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -10: X=0.37790000 Y=0.30530000 Z=0.50000000 MULT= 4 ISPLIT= 8 -10: X=0.62210000 Y=0.69470000 Z=0.50000000 -10: X=0.12210000 Y=0.80530000 Z=0.50000000 -10: X=0.87790000 Y=0.19470000 Z=0.50000000 Sb NPT= 781 R0=.000010000 RMT= 2.50000 Z: 51.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -11: X=0.04060000 Y=0.35250000 Z=0.00000000 MULT= 4 ISPLIT= 8 -11: X=0.95940000 Y=0.64750000 Z=0.00000000 -11: X=0.45940000 Y=0.85250000 Z=0.00000000 -11: X=0.54060000 Y=0.14750000 Z=0.00000000 Sb NPT= 781 R0=.000010000 RMT= 2.50000 Z: 51.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -12: X=0.19110000 Y=0.16680000 Z=0.00000000 MULT= 4 ISPLIT= 8 -12: X=0.80890000 Y=0.83320000 Z=0.00000000 -12: X=0.30890000 Y=0.66680000 Z=0.00000000 -12: X=0.69110000 Y=0.33320000 Z=0.00000000 Sb NPT= 781 R0=.000010000 RMT= 2.50000 Z: 51.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000