P LATTICE,NONEQUIV.ATOMS 3 198 P213 MODE OF CALC=RELA unit=bohr 12.475972 12.475972 12.475972 90.000000 90.000000 90.000000 ATOM -1: X=0.08300000 Y=0.08300000 Z=0.08300000 MULT= 4 ISPLIT= 4 -1: X=0.41700000 Y=0.91700000 Z=0.58300000 -1: X=0.58300000 Y=0.41700000 Z=0.91700000 -1: X=0.91700000 Y=0.58300000 Z=0.41700000 Pt NPT= 781 R0=.000005000 RMT= 2.36 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=0.36300000 Y=0.36300000 Z=0.36300000 MULT= 4 ISPLIT= 4 -2: X=0.13700000 Y=0.63700000 Z=0.86300000 -2: X=0.86300000 Y=0.13700000 Z=0.63700000 -2: X=0.63700000 Y=0.86300000 Z=0.13700000 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 -3: X=0.66500000 Y=0.66500000 Z=0.66500000 MULT= 4 ISPLIT= 4 -3: X=0.83500000 Y=0.33500000 Z=0.16500000 -3: X=0.16500000 Y=0.83500000 Z=0.33500000 -3: X=0.33500000 Y=0.16500000 Z=0.83500000 Ge NPT= 781 R0=.000050000 RMT= 2.14 Z: 32.00000 LOCAL ROT MATRIX: 0.7071068 0.4082483 0.5773503 -0.7071068 0.4082483 0.5773503 0.0000000-0.8164966 0.5773503