P LATTICE,NONEQUIV.ATOMS 6 205 Pa-3 MODE OF CALC=RELA unit=bohr 18.574118 18.574118 18.574118 90.000000 90.000000 90.000000 ATOM -1: X=0.12780000 Y=0.12780000 Z=0.12780000 MULT= 8 ISPLIT= 4 -1: X=0.87220000 Y=0.87220000 Z=0.87220000 -1: X=0.37220000 Y=0.87220000 Z=0.62780000 -1: X=0.62780000 Y=0.12780000 Z=0.37220000 -1: X=0.62780000 Y=0.37220000 Z=0.87220000 -1: X=0.37220000 Y=0.62780000 Z=0.12780000 -1: X=0.87220000 Y=0.62780000 Z=0.37220000 -1: X=0.12780000 Y=0.37220000 Z=0.62780000 Nb NPT= 781 R0=.000010000 RMT= 1.95 Z: 41.00000 LOCAL ROT MATRIX: 0.7071068 0.4082483 0.5773503 -0.7071068 0.4082483 0.5773503 0.0000000-0.8164966 0.5773503 ATOM -2: X=0.01170000 Y=0.24390000 Z=0.01430000 MULT=24 ISPLIT= 8 -2: X=0.98830000 Y=0.75610000 Z=0.98570000 -2: X=0.48830000 Y=0.75610000 Z=0.51430000 -2: X=0.51170000 Y=0.24390000 Z=0.48570000 -2: X=0.51170000 Y=0.25610000 Z=0.98570000 -2: X=0.48830000 Y=0.74390000 Z=0.01430000 -2: X=0.01430000 Y=0.01170000 Z=0.24390000 -2: X=0.98570000 Y=0.98830000 Z=0.75610000 -2: X=0.98830000 Y=0.74390000 Z=0.48570000 -2: X=0.01170000 Y=0.25610000 Z=0.51430000 -2: X=0.48570000 Y=0.98830000 Z=0.74390000 -2: X=0.51430000 Y=0.01170000 Z=0.25610000 -2: X=0.51430000 Y=0.48830000 Z=0.75610000 -2: X=0.48570000 Y=0.51170000 Z=0.24390000 -2: X=0.98570000 Y=0.51170000 Z=0.25610000 -2: X=0.01430000 Y=0.48830000 Z=0.74390000 -2: X=0.24390000 Y=0.01430000 Z=0.01170000 -2: X=0.75610000 Y=0.98570000 Z=0.98830000 -2: X=0.25610000 Y=0.98570000 Z=0.51170000 -2: X=0.74390000 Y=0.01430000 Z=0.48830000 -2: X=0.74390000 Y=0.48570000 Z=0.98830000 -2: X=0.25610000 Y=0.51430000 Z=0.01170000 -2: X=0.75610000 Y=0.51430000 Z=0.48830000 -2: X=0.24390000 Y=0.48570000 Z=0.51170000 N NPT= 781 R0=.000100000 RMT= 1.68 Z: 7.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -3: X=0.24110000 Y=0.24110000 Z=0.24110000 MULT= 8 ISPLIT= 4 -3: X=0.75890000 Y=0.75890000 Z=0.75890000 -3: X=0.25890000 Y=0.75890000 Z=0.74110000 -3: X=0.74110000 Y=0.24110000 Z=0.25890000 -3: X=0.74110000 Y=0.25890000 Z=0.75890000 -3: X=0.25890000 Y=0.74110000 Z=0.24110000 -3: X=0.75890000 Y=0.74110000 Z=0.25890000 -3: X=0.24110000 Y=0.25890000 Z=0.74110000 N NPT= 781 R0=.000100000 RMT= 1.68 Z: 7.00000 LOCAL ROT MATRIX: 0.7071068 0.4082483 0.5773503 -0.7071068 0.4082483 0.5773503 0.0000000-0.8164966 0.5773503 ATOM -4: X=0.11510000 Y=0.36800000 Z=0.36030000 MULT=24 ISPLIT= 8 -4: X=0.88490000 Y=0.63200000 Z=0.63970000 -4: X=0.38490000 Y=0.63200000 Z=0.86030000 -4: X=0.61510000 Y=0.36800000 Z=0.13970000 -4: X=0.61510000 Y=0.13200000 Z=0.63970000 -4: X=0.38490000 Y=0.86800000 Z=0.36030000 -4: X=0.36030000 Y=0.11510000 Z=0.36800000 -4: X=0.63970000 Y=0.88490000 Z=0.63200000 -4: X=0.88490000 Y=0.86800000 Z=0.13970000 -4: X=0.11510000 Y=0.13200000 Z=0.86030000 -4: X=0.13970000 Y=0.88490000 Z=0.86800000 -4: X=0.86030000 Y=0.11510000 Z=0.13200000 -4: X=0.86030000 Y=0.38490000 Z=0.63200000 -4: X=0.13970000 Y=0.61510000 Z=0.36800000 -4: X=0.63970000 Y=0.61510000 Z=0.13200000 -4: X=0.36030000 Y=0.38490000 Z=0.86800000 -4: X=0.36800000 Y=0.36030000 Z=0.11510000 -4: X=0.63200000 Y=0.63970000 Z=0.88490000 -4: X=0.13200000 Y=0.63970000 Z=0.61510000 -4: X=0.86800000 Y=0.36030000 Z=0.38490000 -4: X=0.86800000 Y=0.13970000 Z=0.88490000 -4: X=0.13200000 Y=0.86030000 Z=0.11510000 -4: X=0.63200000 Y=0.86030000 Z=0.38490000 -4: X=0.36800000 Y=0.13970000 Z=0.61510000 Li NPT= 781 R0=.000100000 RMT= 1.81 Z: 3.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -5: X=0.11900000 Y=0.40120000 Z=0.13480000 MULT=24 ISPLIT= 8 -5: X=0.88100000 Y=0.59880000 Z=0.86520000 -5: X=0.38100000 Y=0.59880000 Z=0.63480000 -5: X=0.61900000 Y=0.40120000 Z=0.36520000 -5: X=0.61900000 Y=0.09880000 Z=0.86520000 -5: X=0.38100000 Y=0.90120000 Z=0.13480000 -5: X=0.13480000 Y=0.11900000 Z=0.40120000 -5: X=0.86520000 Y=0.88100000 Z=0.59880000 -5: X=0.88100000 Y=0.90120000 Z=0.36520000 -5: X=0.11900000 Y=0.09880000 Z=0.63480000 -5: X=0.36520000 Y=0.88100000 Z=0.90120000 -5: X=0.63480000 Y=0.11900000 Z=0.09880000 -5: X=0.63480000 Y=0.38100000 Z=0.59880000 -5: X=0.36520000 Y=0.61900000 Z=0.40120000 -5: X=0.86520000 Y=0.61900000 Z=0.09880000 -5: X=0.13480000 Y=0.38100000 Z=0.90120000 -5: X=0.40120000 Y=0.13480000 Z=0.11900000 -5: X=0.59880000 Y=0.86520000 Z=0.88100000 -5: X=0.09880000 Y=0.86520000 Z=0.61900000 -5: X=0.90120000 Y=0.13480000 Z=0.38100000 -5: X=0.90120000 Y=0.36520000 Z=0.88100000 -5: X=0.09880000 Y=0.63480000 Z=0.11900000 -5: X=0.59880000 Y=0.63480000 Z=0.38100000 -5: X=0.40120000 Y=0.36520000 Z=0.61900000 Li NPT= 781 R0=.000100000 RMT= 1.81 Z: 3.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -6: X=0.36790000 Y=0.36790000 Z=0.36790000 MULT= 8 ISPLIT= 4 -6: X=0.63210000 Y=0.63210000 Z=0.63210000 -6: X=0.13210000 Y=0.63210000 Z=0.86790000 -6: X=0.86790000 Y=0.36790000 Z=0.13210000 -6: X=0.86790000 Y=0.13210000 Z=0.63210000 -6: X=0.13210000 Y=0.86790000 Z=0.36790000 -6: X=0.63210000 Y=0.86790000 Z=0.13210000 -6: X=0.36790000 Y=0.13210000 Z=0.86790000 Li NPT= 781 R0=.000100000 RMT= 1.81 Z: 3.00000 LOCAL ROT MATRIX: 0.7071068 0.4082483 0.5773503 -0.7071068 0.4082483 0.5773503 0.0000000-0.8164966 0.5773503