P LATTICE,NONEQUIV.ATOMS 5 62 Pnma MODE OF CALC=RELA unit=bohr 26.539314 14.082239 14.076570 90.000000 90.000000 90.000000 ATOM -1: X=0.34890000 Y=0.25000000 Z=0.05130000 MULT= 4 ISPLIT= 8 -1: X=0.65110000 Y=0.75000000 Z=0.94870000 -1: X=0.84890000 Y=0.25000000 Z=0.44870000 -1: X=0.15110000 Y=0.75000000 Z=0.55130000 Na NPT= 781 R0=.000100000 RMT= 2.50000 Z: 11.00000 LOCAL ROT MATRIX: 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 1.0000000 0.0000000 0.0000000 ATOM -2: X=0.10130000 Y=0.25000000 Z=0.29580000 MULT= 4 ISPLIT= 8 -2: X=0.89870000 Y=0.75000000 Z=0.70420000 -2: X=0.60130000 Y=0.25000000 Z=0.20420000 -2: X=0.39870000 Y=0.75000000 Z=0.79580000 Ga NPT= 781 R0=.000050000 RMT= 2.15 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=0.46690000 Y=0.25000000 Z=0.37900000 MULT= 4 ISPLIT= 8 -3: X=0.53310000 Y=0.75000000 Z=0.62100000 -3: X=0.96690000 Y=0.25000000 Z=0.12100000 -3: X=0.03310000 Y=0.75000000 Z=0.87900000 Br NPT= 781 R0=.000050000 RMT= 2.15 Z: 35.00000 LOCAL ROT MATRIX: 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 1.0000000 0.0000000 0.0000000 ATOM -4: X=0.05710000 Y=0.25000000 Z=0.59570000 MULT= 4 ISPLIT= 8 -4: X=0.94290000 Y=0.75000000 Z=0.40430000 -4: X=0.55710000 Y=0.25000000 Z=0.90430000 -4: X=0.44290000 Y=0.75000000 Z=0.09570000 Br NPT= 781 R0=.000050000 RMT= 2.15 Z: 35.00000 LOCAL ROT MATRIX: 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 1.0000000 0.0000000 0.0000000 ATOM -5: X=0.19690000 Y=0.00180000 Z=0.23440000 MULT= 8 ISPLIT= 8 -5: X=0.80310000 Y=0.99820000 Z=0.76560000 -5: X=0.69690000 Y=0.00180000 Z=0.26560000 -5: X=0.30310000 Y=0.99820000 Z=0.73440000 -5: X=0.30310000 Y=0.50180000 Z=0.73440000 -5: X=0.69690000 Y=0.49820000 Z=0.26560000 -5: X=0.80310000 Y=0.50180000 Z=0.76560000 -5: X=0.19690000 Y=0.49820000 Z=0.23440000 Br NPT= 781 R0=.000050000 RMT= 2.15 Z: 35.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000