P LATTICE,NONEQUIV.ATOMS 5 205 Pa-3 MODE OF CALC=RELA unit=bohr 23.857792 23.857792 23.857792 90.000000 90.000000 90.000000 ATOM -1: X=0.01237000 Y=0.25094000 Z=0.02627000 MULT=24 ISPLIT= 8 -1: X=0.98763000 Y=0.74906000 Z=0.97373000 -1: X=0.48763000 Y=0.74906000 Z=0.52627000 -1: X=0.51237000 Y=0.25094000 Z=0.47373000 -1: X=0.51237000 Y=0.24906000 Z=0.97373000 -1: X=0.48763000 Y=0.75094000 Z=0.02627000 -1: X=0.02627000 Y=0.01237000 Z=0.25094000 -1: X=0.97373000 Y=0.98763000 Z=0.74906000 -1: X=0.98763000 Y=0.75094000 Z=0.47373000 -1: X=0.01237000 Y=0.24906000 Z=0.52627000 -1: X=0.47373000 Y=0.98763000 Z=0.75094000 -1: X=0.52627000 Y=0.01237000 Z=0.24906000 -1: X=0.52627000 Y=0.48763000 Z=0.74906000 -1: X=0.47373000 Y=0.51237000 Z=0.25094000 -1: X=0.97373000 Y=0.51237000 Z=0.24906000 -1: X=0.02627000 Y=0.48763000 Z=0.75094000 -1: X=0.25094000 Y=0.02627000 Z=0.01237000 -1: X=0.74906000 Y=0.97373000 Z=0.98763000 -1: X=0.24906000 Y=0.97373000 Z=0.51237000 -1: X=0.75094000 Y=0.02627000 Z=0.48763000 -1: X=0.75094000 Y=0.47373000 Z=0.98763000 -1: X=0.24906000 Y=0.52627000 Z=0.01237000 -1: X=0.74906000 Y=0.52627000 Z=0.48763000 -1: X=0.25094000 Y=0.47373000 Z=0.51237000 Cd NPT= 781 R0=.000010000 RMT= 2.45 Z: 48.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -2: X=0.28029000 Y=0.28029000 Z=0.28029000 MULT= 8 ISPLIT= 4 -2: X=0.71971000 Y=0.71971000 Z=0.71971000 -2: X=0.21971000 Y=0.71971000 Z=0.78029000 -2: X=0.78029000 Y=0.28029000 Z=0.21971000 -2: X=0.78029000 Y=0.21971000 Z=0.71971000 -2: X=0.21971000 Y=0.78029000 Z=0.28029000 -2: X=0.71971000 Y=0.78029000 Z=0.21971000 -2: X=0.28029000 Y=0.21971000 Z=0.78029000 Cd NPT= 781 R0=.000010000 RMT= 2.45 Z: 48.00000 LOCAL ROT MATRIX: 0.7071068 0.4082483 0.5773503 -0.7071068 0.4082483 0.5773503 0.0000000-0.8164966 0.5773503 ATOM -3: X=0.05475000 Y=0.05475000 Z=0.05475000 MULT= 8 ISPLIT= 4 -3: X=0.94525000 Y=0.94525000 Z=0.94525000 -3: X=0.44525000 Y=0.94525000 Z=0.55475000 -3: X=0.55475000 Y=0.05475000 Z=0.44525000 -3: X=0.55475000 Y=0.44525000 Z=0.94525000 -3: X=0.44525000 Y=0.55475000 Z=0.05475000 -3: X=0.94525000 Y=0.55475000 Z=0.44525000 -3: X=0.05475000 Y=0.44525000 Z=0.55475000 As NPT= 781 R0=.000050000 RMT= 2.25 Z: 33.00000 LOCAL ROT MATRIX: 0.7071068 0.4082483 0.5773503 -0.7071068 0.4082483 0.5773503 0.0000000-0.8164966 0.5773503 ATOM -4: X=0.39761000 Y=0.39761000 Z=0.39761000 MULT= 8 ISPLIT= 4 -4: X=0.60239000 Y=0.60239000 Z=0.60239000 -4: X=0.10239000 Y=0.60239000 Z=0.89761000 -4: X=0.89761000 Y=0.39761000 Z=0.10239000 -4: X=0.89761000 Y=0.10239000 Z=0.60239000 -4: X=0.10239000 Y=0.89761000 Z=0.39761000 -4: X=0.60239000 Y=0.89761000 Z=0.10239000 -4: X=0.39761000 Y=0.10239000 Z=0.89761000 As NPT= 781 R0=.000050000 RMT= 2.25 Z: 33.00000 LOCAL ROT MATRIX: 0.7071068 0.4082483 0.5773503 -0.7071068 0.4082483 0.5773503 0.0000000-0.8164966 0.5773503 ATOM -5: X=0.06827000 Y=0.23799000 Z=0.31249000 MULT=24 ISPLIT= 8 -5: X=0.93173000 Y=0.76201000 Z=0.68751000 -5: X=0.43173000 Y=0.76201000 Z=0.81249000 -5: X=0.56827000 Y=0.23799000 Z=0.18751000 -5: X=0.56827000 Y=0.26201000 Z=0.68751000 -5: X=0.43173000 Y=0.73799000 Z=0.31249000 -5: X=0.31249000 Y=0.06827000 Z=0.23799000 -5: X=0.68751000 Y=0.93173000 Z=0.76201000 -5: X=0.93173000 Y=0.73799000 Z=0.18751000 -5: X=0.06827000 Y=0.26201000 Z=0.81249000 -5: X=0.18751000 Y=0.93173000 Z=0.73799000 -5: X=0.81249000 Y=0.06827000 Z=0.26201000 -5: X=0.81249000 Y=0.43173000 Z=0.76201000 -5: X=0.18751000 Y=0.56827000 Z=0.23799000 -5: X=0.68751000 Y=0.56827000 Z=0.26201000 -5: X=0.31249000 Y=0.43173000 Z=0.73799000 -5: X=0.23799000 Y=0.31249000 Z=0.06827000 -5: X=0.76201000 Y=0.68751000 Z=0.93173000 -5: X=0.26201000 Y=0.68751000 Z=0.56827000 -5: X=0.73799000 Y=0.31249000 Z=0.43173000 -5: X=0.73799000 Y=0.18751000 Z=0.93173000 -5: X=0.26201000 Y=0.81249000 Z=0.06827000 -5: X=0.76201000 Y=0.81249000 Z=0.43173000 -5: X=0.23799000 Y=0.18751000 Z=0.56827000 Br NPT= 781 R0=.000050000 RMT= 2.50000 Z: 35.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000