P LATTICE,NONEQUIV.ATOMS 9 92 P41212 MODE OF CALC=RELA unit=bohr 14.745533 14.745533 55.841407 90.000000 90.000000 90.000000 ATOM -1: X=0.13010000 Y=0.12170000 Z=0.29760000 MULT= 8 ISPLIT= 8 -1: X=0.37830000 Y=0.63010000 Z=0.54760000 -1: X=0.63010000 Y=0.37830000 Z=0.45240000 -1: X=0.86990000 Y=0.87830000 Z=0.79760000 -1: X=0.12170000 Y=0.13010000 Z=0.70240000 -1: X=0.62170000 Y=0.36990000 Z=0.04760000 -1: X=0.36990000 Y=0.62170000 Z=0.95240000 -1: X=0.87830000 Y=0.86990000 Z=0.20240000 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=0.12730000 Y=0.37350000 Z=0.05180000 MULT= 8 ISPLIT= 8 -2: X=0.12650000 Y=0.62730000 Z=0.30180000 -2: X=0.62730000 Y=0.12650000 Z=0.69820000 -2: X=0.87270000 Y=0.62650000 Z=0.55180000 -2: X=0.37350000 Y=0.12730000 Z=0.94820000 -2: X=0.87350000 Y=0.37270000 Z=0.80180000 -2: X=0.37270000 Y=0.87350000 Z=0.19820000 -2: X=0.62650000 Y=0.87270000 Z=0.44820000 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=0.09860000 Y=0.12920000 Z=0.43350000 MULT= 8 ISPLIT= 8 -3: X=0.37080000 Y=0.59860000 Z=0.68350000 -3: X=0.59860000 Y=0.37080000 Z=0.31650000 -3: X=0.90140000 Y=0.87080000 Z=0.93350000 -3: X=0.12920000 Y=0.09860000 Z=0.56650000 -3: X=0.62920000 Y=0.40140000 Z=0.18350000 -3: X=0.40140000 Y=0.62920000 Z=0.81650000 -3: X=0.87080000 Y=0.90140000 Z=0.06650000 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=0.12260000 Y=0.40210000 Z=0.18520000 MULT= 8 ISPLIT= 8 -4: X=0.09790000 Y=0.62260000 Z=0.43520000 -4: X=0.62260000 Y=0.09790000 Z=0.56480000 -4: X=0.87740000 Y=0.59790000 Z=0.68520000 -4: X=0.40210000 Y=0.12260000 Z=0.81480000 -4: X=0.90210000 Y=0.37740000 Z=0.93520000 -4: X=0.37740000 Y=0.90210000 Z=0.06480000 -4: X=0.59790000 Y=0.87740000 Z=0.31480000 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 -5: X=0.64100000 Y=0.64100000 Z=0.00000000 MULT= 4 ISPLIT= 8 -5: X=0.85900000 Y=0.14100000 Z=0.25000000 -5: X=0.14100000 Y=0.85900000 Z=0.75000000 -5: X=0.35900000 Y=0.35900000 Z=0.50000000 S NPT= 781 R0=.000100000 RMT= 2.02 Z: 16.00000 LOCAL ROT MATRIX: 0.0000000 0.7071068 0.7071068 0.0000000-0.7071068 0.7071068 1.0000000 0.0000000 0.0000000 ATOM -6: X=0.11200000 Y=0.11200000 Z=0.00000000 MULT= 4 ISPLIT= 8 -6: X=0.38800000 Y=0.61200000 Z=0.25000000 -6: X=0.61200000 Y=0.38800000 Z=0.75000000 -6: X=0.88800000 Y=0.88800000 Z=0.50000000 S NPT= 781 R0=.000100000 RMT= 2.02 Z: 16.00000 LOCAL ROT MATRIX: 0.0000000 0.7071068 0.7071068 0.0000000-0.7071068 0.7071068 1.0000000 0.0000000 0.0000000 ATOM -7: X=0.37800000 Y=0.13700000 Z=0.24420000 MULT= 8 ISPLIT= 8 -7: X=0.36300000 Y=0.87800000 Z=0.49420000 -7: X=0.87800000 Y=0.36300000 Z=0.50580000 -7: X=0.62200000 Y=0.86300000 Z=0.74420000 -7: X=0.13700000 Y=0.37800000 Z=0.75580000 -7: X=0.63700000 Y=0.12200000 Z=0.99420000 -7: X=0.12200000 Y=0.63700000 Z=0.00580000 -7: X=0.86300000 Y=0.62200000 Z=0.25580000 S NPT= 781 R0=.000100000 RMT= 2.02 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 -8: X=0.37700000 Y=0.33200000 Z=0.10110000 MULT= 8 ISPLIT= 8 -8: X=0.16800000 Y=0.87700000 Z=0.35110000 -8: X=0.87700000 Y=0.16800000 Z=0.64890000 -8: X=0.62300000 Y=0.66800000 Z=0.60110000 -8: X=0.33200000 Y=0.37700000 Z=0.89890000 -8: X=0.83200000 Y=0.12300000 Z=0.85110000 -8: X=0.12300000 Y=0.83200000 Z=0.14890000 -8: X=0.66800000 Y=0.62300000 Z=0.39890000 S NPT= 781 R0=.000100000 RMT= 2.02 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 -9: X=0.18000000 Y=0.37100000 Z=0.35060000 MULT= 8 ISPLIT= 8 -9: X=0.12900000 Y=0.68000000 Z=0.60060000 -9: X=0.68000000 Y=0.12900000 Z=0.39940000 -9: X=0.82000000 Y=0.62900000 Z=0.85060000 -9: X=0.37100000 Y=0.18000000 Z=0.64940000 -9: X=0.87100000 Y=0.32000000 Z=0.10060000 -9: X=0.32000000 Y=0.87100000 Z=0.89940000 -9: X=0.62900000 Y=0.82000000 Z=0.14940000 S NPT= 781 R0=.000100000 RMT= 2.02 Z: 16.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000