P LATTICE,NONEQUIV.ATOMS 5 198 P213 MODE OF CALC=RELA unit=bohr 16.200622 16.200622 16.200622 90.000000 90.000000 90.000000 ATOM -1: X=0.82850000 Y=0.82850000 Z=0.82850000 MULT= 4 ISPLIT= 4 -1: X=0.67150000 Y=0.17150000 Z=0.32850000 -1: X=0.32850000 Y=0.67150000 Z=0.17150000 -1: X=0.17150000 Y=0.32850000 Z=0.67150000 Na NPT= 781 R0=.000100000 RMT= 2.50000 Z: 11.00000 LOCAL ROT MATRIX: 0.7071068 0.4082483 0.5773503 -0.7071068 0.4082483 0.5773503 0.0000000-0.8164966 0.5773503 ATOM -2: X=0.56810000 Y=0.56810000 Z=0.56810000 MULT= 4 ISPLIT= 4 -2: X=0.93190000 Y=0.43190000 Z=0.06810000 -2: X=0.06810000 Y=0.93190000 Z=0.43190000 -2: X=0.43190000 Y=0.06810000 Z=0.93190000 Na NPT= 781 R0=.000100000 RMT= 2.50000 Z: 11.00000 LOCAL ROT MATRIX: 0.7071068 0.4082483 0.5773503 -0.7071068 0.4082483 0.5773503 0.0000000-0.8164966 0.5773503 ATOM -3: X=0.06040000 Y=0.06040000 Z=0.06040000 MULT= 4 ISPLIT= 4 -3: X=0.43960000 Y=0.93960000 Z=0.56040000 -3: X=0.56040000 Y=0.43960000 Z=0.93960000 -3: X=0.93960000 Y=0.56040000 Z=0.43960000 Na NPT= 781 R0=.000100000 RMT= 2.50000 Z: 11.00000 LOCAL ROT MATRIX: 0.7071068 0.4082483 0.5773503 -0.7071068 0.4082483 0.5773503 0.0000000-0.8164966 0.5773503 ATOM -4: X=0.27810000 Y=0.27810000 Z=0.27810000 MULT= 4 ISPLIT= 4 -4: X=0.22190000 Y=0.72190000 Z=0.77810000 -4: X=0.77810000 Y=0.22190000 Z=0.72190000 -4: X=0.72190000 Y=0.77810000 Z=0.22190000 As NPT= 781 R0=.000050000 RMT= 2.27 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=0.02800000 Y=0.25190000 Z=0.35400000 MULT=12 ISPLIT= 8 -5: X=0.47200000 Y=0.74810000 Z=0.85400000 -5: X=0.52800000 Y=0.24810000 Z=0.64600000 -5: X=0.35400000 Y=0.02800000 Z=0.25190000 -5: X=0.97200000 Y=0.75190000 Z=0.14600000 -5: X=0.14600000 Y=0.97200000 Z=0.75190000 -5: X=0.85400000 Y=0.47200000 Z=0.74810000 -5: X=0.64600000 Y=0.52800000 Z=0.24810000 -5: X=0.25190000 Y=0.35400000 Z=0.02800000 -5: X=0.24810000 Y=0.64600000 Z=0.52800000 -5: X=0.75190000 Y=0.14600000 Z=0.97200000 -5: X=0.74810000 Y=0.85400000 Z=0.47200000 S NPT= 781 R0=.000100000 RMT= 1.96 Z: 16.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000