P LATTICE,NONEQUIV.ATOMS 3 198 P213 MODE OF CALC=RELA unit=bohr 12.283220 12.283220 12.283220 90.000000 90.000000 90.000000 ATOM -1: X=0.36930000 Y=0.36930000 Z=0.36930000 MULT= 4 ISPLIT= 4 -1: X=0.13070000 Y=0.63070000 Z=0.86930000 -1: X=0.86930000 Y=0.13070000 Z=0.63070000 -1: X=0.63070000 Y=0.86930000 Z=0.13070000 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=0.08970000 Y=0.08970000 Z=0.08970000 MULT= 4 ISPLIT= 4 -2: X=0.41030000 Y=0.91030000 Z=0.58970000 -2: X=0.58970000 Y=0.41030000 Z=0.91030000 -2: X=0.91030000 Y=0.58970000 Z=0.41030000 Pd NPT= 781 R0=.000010000 RMT= 2.50000 Z: 46.00000 LOCAL ROT MATRIX: 0.7071068 0.4082483 0.5773503 -0.7071068 0.4082483 0.5773503 0.0000000-0.8164966 0.5773503 ATOM -3: X=0.66280000 Y=0.66280000 Z=0.66280000 MULT= 4 ISPLIT= 4 -3: X=0.83720000 Y=0.33720000 Z=0.16280000 -3: X=0.16280000 Y=0.83720000 Z=0.33720000 -3: X=0.33720000 Y=0.16280000 Z=0.83720000 Si NPT= 781 R0=.000100000 RMT= 1.87 Z: 14.00000 LOCAL ROT MATRIX: 0.7071068 0.4082483 0.5773503 -0.7071068 0.4082483 0.5773503 0.0000000-0.8164966 0.5773503