P LATTICE,NONEQUIV.ATOMS 4 33 Pna21 MODE OF CALC=RELA unit=bohr 12.308353 14.858728 11.749372 90.000000 90.000000 90.000000 ATOM -1: X=0.42653000 Y=0.37402000 Z=0.12281000 MULT= 4 ISPLIT= 8 -1: X=0.57347000 Y=0.62598000 Z=0.62281000 -1: X=0.07347000 Y=0.87402000 Z=0.62281000 -1: X=0.92653000 Y=0.12598000 Z=0.12281000 Ga NPT= 781 R0=.000050000 RMT= 2.29 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 -2: X=0.08300000 Y=0.37700000 Z=0.61600000 MULT= 4 ISPLIT= 8 -2: X=0.91700000 Y=0.62300000 Z=0.11600000 -2: X=0.41700000 Y=0.87700000 Z=0.11600000 -2: X=0.58300000 Y=0.12300000 Z=0.61600000 Li NPT= 781 R0=.000100000 RMT= 2.09 Z: 3.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -3: X=0.09440000 Y=0.36330000 Z=0.00800000 MULT= 4 ISPLIT= 8 -3: X=0.90560000 Y=0.63670000 Z=0.50800000 -3: X=0.40560000 Y=0.86330000 Z=0.50800000 -3: X=0.59440000 Y=0.13670000 Z=0.00800000 S NPT= 781 R0=.000100000 RMT= 1.97 Z: 16.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -4: X=0.43380000 Y=0.38360000 Z=0.48940000 MULT= 4 ISPLIT= 8 -4: X=0.56620000 Y=0.61640000 Z=0.98940000 -4: X=0.06620000 Y=0.88360000 Z=0.98940000 -4: X=0.93380000 Y=0.11640000 Z=0.48940000 S NPT= 781 R0=.000100000 RMT= 1.97 Z: 16.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000