P LATTICE,NONEQUIV.ATOMS 3 198 P213 MODE OF CALC=RELA unit=bohr 12.254874 12.254874 12.254874 90.000000 90.000000 90.000000 ATOM -1: X=0.36700000 Y=0.36700000 Z=0.36700000 MULT= 4 ISPLIT= 4 -1: X=0.13300000 Y=0.63300000 Z=0.86700000 -1: X=0.86700000 Y=0.13300000 Z=0.63300000 -1: X=0.63300000 Y=0.86700000 Z=0.13300000 Sr NPT= 781 R0=.000010000 RMT= 2.50000 Z: 38.00000 LOCAL ROT MATRIX: 0.7071068 0.4082483 0.5773503 -0.7071068 0.4082483 0.5773503 0.0000000-0.8164966 0.5773503 ATOM -2: X=0.07700000 Y=0.07700000 Z=0.07700000 MULT= 4 ISPLIT= 4 -2: X=0.42300000 Y=0.92300000 Z=0.57700000 -2: X=0.57700000 Y=0.42300000 Z=0.92300000 -2: X=0.92300000 Y=0.57700000 Z=0.42300000 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 -3: X=0.66100000 Y=0.66100000 Z=0.66100000 MULT= 4 ISPLIT= 4 -3: X=0.83900000 Y=0.33900000 Z=0.16100000 -3: X=0.16100000 Y=0.83900000 Z=0.33900000 -3: X=0.33900000 Y=0.16100000 Z=0.83900000 Si NPT= 781 R0=.000100000 RMT= 1.83 Z: 14.00000 LOCAL ROT MATRIX: 0.7071068 0.4082483 0.5773503 -0.7071068 0.4082483 0.5773503 0.0000000-0.8164966 0.5773503