P LATTICE,NONEQUIV.ATOMS 3 14 P21/n MODE OF CALC=RELA unit=bohr 12.319503 5.389499 17.028322 90.000000 90.000000103.091000 ATOM -1: X=0.23500000 Y=0.67300000 Z=0.37900000 MULT= 4 ISPLIT= 8 -1: X=0.76500000 Y=0.32700000 Z=0.62100000 -1: X=0.26500000 Y=0.82700000 Z=0.87900000 -1: X=0.73500000 Y=0.17300000 Z=0.12100000 Au NPT= 781 R0=.000005000 RMT= 2.08 Z: 79.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -2: X=0.39900000 Y=0.00400000 Z=0.12500000 MULT= 4 ISPLIT= 8 -2: X=0.60100000 Y=0.99600000 Z=0.87500000 -2: X=0.10100000 Y=0.49600000 Z=0.62500000 -2: X=0.89900000 Y=0.50400000 Z=0.37500000 Ga NPT= 781 R0=.000050000 RMT= 1.88 Z: 31.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -3: X=0.06700000 Y=0.35100000 Z=0.12600000 MULT= 4 ISPLIT= 8 -3: X=0.93300000 Y=0.64900000 Z=0.87400000 -3: X=0.43300000 Y=0.14900000 Z=0.62600000 -3: X=0.56700000 Y=0.85100000 Z=0.37400000 Ga NPT= 781 R0=.000050000 RMT= 1.88 Z: 31.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000