P LATTICE,NONEQUIV.ATOMS 7 61 Pbca MODE OF CALC=RELA unit=bohr 10.761990 23.064107 40.882335 90.000000 90.000000 90.000000 ATOM -1: X=0.08800000 Y=0.22370000 Z=0.31560000 MULT= 8 ISPLIT= 8 -1: X=0.91200000 Y=0.77630000 Z=0.68440000 -1: X=0.58800000 Y=0.22370000 Z=0.18440000 -1: X=0.41200000 Y=0.77630000 Z=0.81560000 -1: X=0.41200000 Y=0.72370000 Z=0.31560000 -1: X=0.58800000 Y=0.27630000 Z=0.68440000 -1: X=0.91200000 Y=0.72370000 Z=0.18440000 -1: X=0.08800000 Y=0.27630000 Z=0.81560000 Tl NPT= 781 R0=.000005000 RMT= 2.50000 Z: 81.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -2: X=0.41280000 Y=0.32900000 Z=0.47450000 MULT= 8 ISPLIT= 8 -2: X=0.58720000 Y=0.67100000 Z=0.52550000 -2: X=0.91280000 Y=0.32900000 Z=0.02550000 -2: X=0.08720000 Y=0.67100000 Z=0.97450000 -2: X=0.08720000 Y=0.82900000 Z=0.47450000 -2: X=0.91280000 Y=0.17100000 Z=0.52550000 -2: X=0.58720000 Y=0.82900000 Z=0.02550000 -2: X=0.41280000 Y=0.17100000 Z=0.97450000 Tl NPT= 781 R0=.000005000 RMT= 2.50000 Z: 81.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -3: X=0.04250000 Y=0.43050000 Z=0.19170000 MULT= 8 ISPLIT= 8 -3: X=0.95750000 Y=0.56950000 Z=0.80830000 -3: X=0.54250000 Y=0.43050000 Z=0.30830000 -3: X=0.45750000 Y=0.56950000 Z=0.69170000 -3: X=0.45750000 Y=0.93050000 Z=0.19170000 -3: X=0.54250000 Y=0.06950000 Z=0.80830000 -3: X=0.95750000 Y=0.93050000 Z=0.30830000 -3: X=0.04250000 Y=0.06950000 Z=0.69170000 Tl NPT= 781 R0=.000005000 RMT= 2.50000 Z: 81.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -4: X=0.04300000 Y=0.05250000 Z=0.08460000 MULT= 8 ISPLIT= 8 -4: X=0.95700000 Y=0.94750000 Z=0.91540000 -4: X=0.54300000 Y=0.05250000 Z=0.41540000 -4: X=0.45700000 Y=0.94750000 Z=0.58460000 -4: X=0.45700000 Y=0.55250000 Z=0.08460000 -4: X=0.54300000 Y=0.44750000 Z=0.91540000 -4: X=0.95700000 Y=0.55250000 Z=0.41540000 -4: X=0.04300000 Y=0.44750000 Z=0.58460000 As NPT= 781 R0=.000050000 RMT= 2.25 Z: 33.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -5: X=0.36860000 Y=0.37320000 Z=0.09010000 MULT= 8 ISPLIT= 8 -5: X=0.63140000 Y=0.62680000 Z=0.90990000 -5: X=0.86860000 Y=0.37320000 Z=0.40990000 -5: X=0.13140000 Y=0.62680000 Z=0.59010000 -5: X=0.13140000 Y=0.87320000 Z=0.09010000 -5: X=0.86860000 Y=0.12680000 Z=0.90990000 -5: X=0.63140000 Y=0.87320000 Z=0.40990000 -5: X=0.36860000 Y=0.12680000 Z=0.59010000 S NPT= 781 R0=.000100000 RMT= 1.93 Z: 16.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -6: X=0.12000000 Y=0.10710000 Z=0.18220000 MULT= 8 ISPLIT= 8 -6: X=0.88000000 Y=0.89290000 Z=0.81780000 -6: X=0.62000000 Y=0.10710000 Z=0.31780000 -6: X=0.38000000 Y=0.89290000 Z=0.68220000 -6: X=0.38000000 Y=0.60710000 Z=0.18220000 -6: X=0.62000000 Y=0.39290000 Z=0.81780000 -6: X=0.88000000 Y=0.60710000 Z=0.31780000 -6: X=0.12000000 Y=0.39290000 Z=0.68220000 S NPT= 781 R0=.000100000 RMT= 1.93 Z: 16.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -7: X=0.15220000 Y=0.05730000 Z=0.41580000 MULT= 8 ISPLIT= 8 -7: X=0.84780000 Y=0.94270000 Z=0.58420000 -7: X=0.65220000 Y=0.05730000 Z=0.08420000 -7: X=0.34780000 Y=0.94270000 Z=0.91580000 -7: X=0.34780000 Y=0.55730000 Z=0.41580000 -7: X=0.65220000 Y=0.44270000 Z=0.58420000 -7: X=0.84780000 Y=0.55730000 Z=0.08420000 -7: X=0.15220000 Y=0.44270000 Z=0.91580000 S NPT= 781 R0=.000100000 RMT= 1.93 Z: 16.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000