P LATTICE,NONEQUIV.ATOMS 2 198 P213 MODE OF CALC=RELA unit=bohr 9.189738 9.189738 9.189738 90.000000 90.000000 90.000000 ATOM -1: X=0.38600000 Y=0.38600000 Z=0.38600000 MULT= 4 ISPLIT= 4 -1: X=0.11400000 Y=0.61400000 Z=0.88600000 -1: X=0.88600000 Y=0.11400000 Z=0.61400000 -1: X=0.61400000 Y=0.88600000 Z=0.11400000 Pt NPT= 781 R0=.000005000 RMT= 2.50000 Z: 78.00000 LOCAL ROT MATRIX: 0.7071068 0.4082483 0.5773503 -0.7071068 0.4082483 0.5773503 0.0000000-0.8164966 0.5773503 ATOM -2: X=0.09400000 Y=0.09400000 Z=0.09400000 MULT= 4 ISPLIT= 4 -2: X=0.40600000 Y=0.90600000 Z=0.59400000 -2: X=0.59400000 Y=0.40600000 Z=0.90600000 -2: X=0.90600000 Y=0.59400000 Z=0.40600000 Mg NPT= 781 R0=.000100000 RMT= 2.08 Z: 12.00000 LOCAL ROT MATRIX: 0.7071068 0.4082483 0.5773503 -0.7071068 0.4082483 0.5773503 0.0000000-0.8164966 0.5773503