P LATTICE,NONEQUIV.ATOMS 3 19 P212121 MODE OF CALC=RELA unit=bohr 7.666430 12.818012 25.220285 90.000000 90.000000 90.000000 ATOM -1: X=0.03240000 Y=0.15650000 Z=0.01200000 MULT= 4 ISPLIT= 8 -1: X=0.46760000 Y=0.84350000 Z=0.51200000 -1: X=0.53240000 Y=0.34350000 Z=0.98800000 -1: X=0.96760000 Y=0.65650000 Z=0.48800000 Si NPT= 781 R0=.000100000 RMT= 1.81 Z: 14.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -2: X=0.47410000 Y=0.07580000 Z=0.40570000 MULT= 4 ISPLIT= 8 -2: X=0.02590000 Y=0.92420000 Z=0.90570000 -2: X=0.97410000 Y=0.42420000 Z=0.59430000 -2: X=0.52590000 Y=0.57580000 Z=0.09430000 Cl NPT= 781 R0=.000100000 RMT= 2.11 Z: 17.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -3: X=0.02390000 Y=0.04630000 Z=0.15810000 MULT= 4 ISPLIT= 8 -3: X=0.47610000 Y=0.95370000 Z=0.65810000 -3: X=0.52390000 Y=0.45370000 Z=0.84190000 -3: X=0.97610000 Y=0.54630000 Z=0.34190000 Cl NPT= 781 R0=.000100000 RMT= 2.11 Z: 17.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000