P LATTICE,NONEQUIV.ATOMS 4 136 P42/mnm MODE OF CALC=RELA unit=bohr 8.764172 8.764172 17.196508 90.000000 90.000000 90.000000 ATOM -1: X=0.00000000 Y=0.00000000 Z=0.33400000 MULT= 4 ISPLIT= 8 -1: X=0.00000000 Y=0.00000000 Z=0.66600000 -1: X=0.50000000 Y=0.50000000 Z=0.83400000 -1: X=0.50000000 Y=0.50000000 Z=0.16600000 Li NPT= 781 R0=.000100000 RMT= 1.65 Z: 3.00000 LOCAL ROT MATRIX: 0.7071068 0.7071068 0.0000000 -0.7071068 0.7071068 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -2: X=0.00000000 Y=0.00000000 Z=0.00000000 MULT= 2 ISPLIT= 8 -2: X=0.50000000 Y=0.50000000 Z=0.50000000 Pt NPT= 781 R0=.000005000 RMT= 1.92 Z: 78.00000 LOCAL ROT MATRIX: 0.7071068 0.7071068 0.0000000 -0.7071068 0.7071068 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -3: X=0.30700000 Y=0.30700000 Z=0.33800000 MULT= 8 ISPLIT= 8 -3: X=0.69300000 Y=0.69300000 Z=0.66200000 -3: X=0.19300000 Y=0.80700000 Z=0.83800000 -3: X=0.80700000 Y=0.19300000 Z=0.16200000 -3: X=0.69300000 Y=0.69300000 Z=0.33800000 -3: X=0.30700000 Y=0.30700000 Z=0.66200000 -3: X=0.80700000 Y=0.19300000 Z=0.83800000 -3: X=0.19300000 Y=0.80700000 Z=0.16200000 F NPT= 781 R0=.000100000 RMT= 1.65 Z: 9.00000 LOCAL ROT MATRIX: 0.0000000-0.7071068-0.7071068 0.0000000-0.7071068 0.7071068 -1.0000000 0.0000000 0.0000000 ATOM -4: X=0.29000000 Y=0.29000000 Z=0.00000000 MULT= 4 ISPLIT= 8 -4: X=0.71000000 Y=0.71000000 Z=0.00000000 -4: X=0.21000000 Y=0.79000000 Z=0.50000000 -4: X=0.79000000 Y=0.21000000 Z=0.50000000 F NPT= 781 R0=.000100000 RMT= 1.65 Z: 9.00000 LOCAL ROT MATRIX: 0.0000000-0.7071068 0.7071068 0.0000000 0.7071068 0.7071068 -1.0000000 0.0000000 0.0000000