P LATTICE,NONEQUIV.ATOMS 5 62 Pnma MODE OF CALC=RELA unit=bohr 21.108052 13.394757 17.575020 90.000000 90.000000 90.000000 ATOM -1: X=0.18196000 Y=0.25000000 Z=0.67127000 MULT= 4 ISPLIT= 8 -1: X=0.81804000 Y=0.75000000 Z=0.32873000 -1: X=0.68196000 Y=0.25000000 Z=0.82873000 -1: X=0.31804000 Y=0.75000000 Z=0.17127000 Rb NPT= 781 R0=.000010000 RMT= 2.50000 Z: 37.00000 LOCAL ROT MATRIX: 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 1.0000000 0.0000000 0.0000000 ATOM -2: X=0.06731000 Y=0.25000000 Z=0.18855000 MULT= 4 ISPLIT= 8 -2: X=0.93269000 Y=0.75000000 Z=0.81145000 -2: X=0.56731000 Y=0.25000000 Z=0.31145000 -2: X=0.43269000 Y=0.75000000 Z=0.68855000 Ga NPT= 781 R0=.000050000 RMT= 2.10 Z: 31.00000 LOCAL ROT MATRIX: 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 1.0000000 0.0000000 0.0000000 ATOM -3: X=0.07833000 Y=0.00453000 Z=0.32522000 MULT= 8 ISPLIT= 8 -3: X=0.92167000 Y=0.99547000 Z=0.67478000 -3: X=0.57833000 Y=0.00453000 Z=0.17478000 -3: X=0.42167000 Y=0.99547000 Z=0.82522000 -3: X=0.42167000 Y=0.50453000 Z=0.82522000 -3: X=0.57833000 Y=0.49547000 Z=0.17478000 -3: X=0.92167000 Y=0.50453000 Z=0.67478000 -3: X=0.07833000 Y=0.49547000 Z=0.32522000 Cl NPT= 781 R0=.000100000 RMT= 1.90 Z: 17.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -4: X=0.21830000 Y=0.25000000 Z=0.04640000 MULT= 4 ISPLIT= 8 -4: X=0.78170000 Y=0.75000000 Z=0.95360000 -4: X=0.71830000 Y=0.25000000 Z=0.45360000 -4: X=0.28170000 Y=0.75000000 Z=0.54640000 Cl NPT= 781 R0=.000100000 RMT= 1.90 Z: 17.00000 LOCAL ROT MATRIX: 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 1.0000000 0.0000000 0.0000000 ATOM -5: X=0.40030000 Y=0.25000000 Z=0.42180000 MULT= 4 ISPLIT= 8 -5: X=0.59970000 Y=0.75000000 Z=0.57820000 -5: X=0.90030000 Y=0.25000000 Z=0.07820000 -5: X=0.09970000 Y=0.75000000 Z=0.92180000 Cl NPT= 781 R0=.000100000 RMT= 1.90 Z: 17.00000 LOCAL ROT MATRIX: 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 1.0000000 0.0000000 0.0000000