P LATTICE,NONEQUIV.ATOMS 4 33 Pna21 MODE OF CALC=RELA unit=bohr 12.910609 15.565674 12.349360 90.000000 90.000000 90.000000 ATOM -1: X=0.42700000 Y=0.37410000 Z=0.12290000 MULT= 4 ISPLIT= 8 -1: X=0.57300000 Y=0.62590000 Z=0.62290000 -1: X=0.07300000 Y=0.87410000 Z=0.62290000 -1: X=0.92700000 Y=0.12590000 Z=0.12290000 Ga NPT= 781 R0=.000050000 RMT= 2.24 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=0.09000000 Y=0.37800000 Z=0.61800000 MULT= 4 ISPLIT= 8 -2: X=0.91000000 Y=0.62200000 Z=0.11800000 -2: X=0.41000000 Y=0.87800000 Z=0.11800000 -2: X=0.59000000 Y=0.12200000 Z=0.61800000 Li NPT= 781 R0=.000100000 RMT= 1.99 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=0.09360000 Y=0.36520000 Z=0.00640000 MULT= 4 ISPLIT= 8 -3: X=0.90640000 Y=0.63480000 Z=0.50640000 -3: X=0.40640000 Y=0.86520000 Z=0.50640000 -3: X=0.59360000 Y=0.13480000 Z=0.00640000 Se NPT= 781 R0=.000050000 RMT= 2.24 Z: 34.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -4: X=0.43390000 Y=0.38140000 Z=0.49070000 MULT= 4 ISPLIT= 8 -4: X=0.56610000 Y=0.61860000 Z=0.99070000 -4: X=0.06610000 Y=0.88140000 Z=0.99070000 -4: X=0.93390000 Y=0.11860000 Z=0.49070000 Se NPT= 781 R0=.000050000 RMT= 2.24 Z: 34.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000