P LATTICE,NONEQUIV.ATOMS 7 198 P213 MODE OF CALC=RELA unit=bohr 24.099677 24.099677 24.099677 90.000000 90.000000 90.000000 ATOM -1: X=0.06990000 Y=0.06990000 Z=0.06990000 MULT= 4 ISPLIT= 4 -1: X=0.43010000 Y=0.93010000 Z=0.56990000 -1: X=0.56990000 Y=0.43010000 Z=0.93010000 -1: X=0.93010000 Y=0.56990000 Z=0.43010000 Al NPT= 781 R0=.000100000 RMT= 2.50000 Z: 13.00000 LOCAL ROT MATRIX: 0.7071068 0.4082483 0.5773503 -0.7071068 0.4082483 0.5773503 0.0000000-0.8164966 0.5773503 ATOM -2: X=0.07490000 Y=0.24460000 Z=0.19400000 MULT=12 ISPLIT= 8 -2: X=0.42510000 Y=0.75540000 Z=0.69400000 -2: X=0.57490000 Y=0.25540000 Z=0.80600000 -2: X=0.19400000 Y=0.07490000 Z=0.24460000 -2: X=0.92510000 Y=0.74460000 Z=0.30600000 -2: X=0.30600000 Y=0.92510000 Z=0.74460000 -2: X=0.69400000 Y=0.42510000 Z=0.75540000 -2: X=0.80600000 Y=0.57490000 Z=0.25540000 -2: X=0.24460000 Y=0.19400000 Z=0.07490000 -2: X=0.25540000 Y=0.80600000 Z=0.57490000 -2: X=0.74460000 Y=0.30600000 Z=0.92510000 -2: X=0.75540000 Y=0.69400000 Z=0.42510000 Al NPT= 781 R0=.000100000 RMT= 2.50000 Z: 13.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -3: X=0.25040000 Y=0.31470000 Z=0.58030000 MULT=12 ISPLIT= 8 -3: X=0.24960000 Y=0.68530000 Z=0.08030000 -3: X=0.75040000 Y=0.18530000 Z=0.41970000 -3: X=0.58030000 Y=0.25040000 Z=0.31470000 -3: X=0.74960000 Y=0.81470000 Z=0.91970000 -3: X=0.91970000 Y=0.74960000 Z=0.81470000 -3: X=0.08030000 Y=0.24960000 Z=0.68530000 -3: X=0.41970000 Y=0.75040000 Z=0.18530000 -3: X=0.31470000 Y=0.58030000 Z=0.25040000 -3: X=0.18530000 Y=0.41970000 Z=0.75040000 -3: X=0.81470000 Y=0.91970000 Z=0.74960000 -3: X=0.68530000 Y=0.08030000 Z=0.24960000 Al NPT= 781 R0=.000100000 RMT= 2.50000 Z: 13.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -4: X=0.68520000 Y=0.68520000 Z=0.68520000 MULT= 4 ISPLIT= 4 -4: X=0.81480000 Y=0.31480000 Z=0.18520000 -4: X=0.18520000 Y=0.81480000 Z=0.31480000 -4: X=0.31480000 Y=0.18520000 Z=0.81480000 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 -5: X=0.31510000 Y=0.31510000 Z=0.31510000 MULT= 4 ISPLIT= 4 -5: X=0.18490000 Y=0.68490000 Z=0.81510000 -5: X=0.81510000 Y=0.18490000 Z=0.68490000 -5: X=0.68490000 Y=0.81510000 Z=0.18490000 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 -6: X=0.00350000 Y=0.30560000 Z=0.44060000 MULT=12 ISPLIT= 8 -6: X=0.49650000 Y=0.69440000 Z=0.94060000 -6: X=0.50350000 Y=0.19440000 Z=0.55940000 -6: X=0.44060000 Y=0.00350000 Z=0.30560000 -6: X=0.99650000 Y=0.80560000 Z=0.05940000 -6: X=0.05940000 Y=0.99650000 Z=0.80560000 -6: X=0.94060000 Y=0.49650000 Z=0.69440000 -6: X=0.55940000 Y=0.50350000 Z=0.19440000 -6: X=0.30560000 Y=0.44060000 Z=0.00350000 -6: X=0.19440000 Y=0.55940000 Z=0.50350000 -6: X=0.80560000 Y=0.05940000 Z=0.99650000 -6: X=0.69440000 Y=0.94060000 Z=0.49650000 Sr NPT= 781 R0=.000010000 RMT= 2.50000 Z: 38.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -7: X=0.06120000 Y=0.52040000 Z=0.19970000 MULT=12 ISPLIT= 8 -7: X=0.43880000 Y=0.47960000 Z=0.69970000 -7: X=0.56120000 Y=0.97960000 Z=0.80030000 -7: X=0.19970000 Y=0.06120000 Z=0.52040000 -7: X=0.93880000 Y=0.02040000 Z=0.30030000 -7: X=0.30030000 Y=0.93880000 Z=0.02040000 -7: X=0.69970000 Y=0.43880000 Z=0.47960000 -7: X=0.80030000 Y=0.56120000 Z=0.97960000 -7: X=0.52040000 Y=0.19970000 Z=0.06120000 -7: X=0.97960000 Y=0.80030000 Z=0.56120000 -7: X=0.02040000 Y=0.30030000 Z=0.93880000 -7: X=0.47960000 Y=0.69970000 Z=0.43880000 Sr NPT= 781 R0=.000010000 RMT= 2.50000 Z: 38.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000