P LATTICE,NONEQUIV.ATOMS 4 14 P21/n MODE OF CALC=RELA unit=bohr 19.413157 14.178615 13.366033 90.000000 90.000000 96.390000 ATOM -1: X=0.05100000 Y=0.19700000 Z=0.09200000 MULT= 4 ISPLIT= 8 -1: X=0.94900000 Y=0.80300000 Z=0.90800000 -1: X=0.44900000 Y=0.30300000 Z=0.59200000 -1: X=0.55100000 Y=0.69700000 Z=0.40800000 Al NPT= 781 R0=.000100000 RMT= 1.64 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 -2: X=0.33250000 Y=0.60200000 Z=0.41520000 MULT= 4 ISPLIT= 8 -2: X=0.66750000 Y=0.39800000 Z=0.58480000 -2: X=0.16750000 Y=0.89800000 Z=0.91520000 -2: X=0.83250000 Y=0.10200000 Z=0.08480000 Br NPT= 781 R0=.000050000 RMT= 1.82 Z: 35.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -3: X=0.01100000 Y=0.25080000 Z=0.39100000 MULT= 4 ISPLIT= 8 -3: X=0.98900000 Y=0.74920000 Z=0.60900000 -3: X=0.48900000 Y=0.24920000 Z=0.89100000 -3: X=0.51100000 Y=0.75080000 Z=0.10900000 Br NPT= 781 R0=.000050000 RMT= 1.82 Z: 35.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -4: X=0.35480000 Y=0.08060000 Z=0.56730000 MULT= 4 ISPLIT= 8 -4: X=0.64520000 Y=0.91940000 Z=0.43270000 -4: X=0.14520000 Y=0.41940000 Z=0.06730000 -4: X=0.85480000 Y=0.58060000 Z=0.93270000 Br NPT= 781 R0=.000050000 RMT= 1.82 Z: 35.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000