P LATTICE,NONEQUIV.ATOMS 5 62 Pnma MODE OF CALC=RELA unit=bohr 19.295049 8.079524 20.762421 90.000000 90.000000 90.000000 ATOM -1: X=0.24810000 Y=0.25000000 Z=0.32567000 MULT= 4 ISPLIT= 8 -1: X=0.75190000 Y=0.75000000 Z=0.67433000 -1: X=0.74810000 Y=0.25000000 Z=0.17433000 -1: X=0.25190000 Y=0.75000000 Z=0.82567000 Ba NPT= 781 R0=.000010000 RMT= 2.50000 Z: 56.00000 LOCAL ROT MATRIX: 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 1.0000000 0.0000000 0.0000000 ATOM -2: X=0.04400000 Y=0.25000000 Z=0.61760000 MULT= 4 ISPLIT= 8 -2: X=0.95600000 Y=0.75000000 Z=0.38240000 -2: X=0.54400000 Y=0.25000000 Z=0.88240000 -2: X=0.45600000 Y=0.75000000 Z=0.11760000 Al NPT= 781 R0=.000100000 RMT= 2.25 Z: 13.00000 LOCAL ROT MATRIX: 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 1.0000000 0.0000000 0.0000000 ATOM -3: X=0.10280000 Y=0.25000000 Z=0.04680000 MULT= 4 ISPLIT= 8 -3: X=0.89720000 Y=0.75000000 Z=0.95320000 -3: X=0.60280000 Y=0.25000000 Z=0.45320000 -3: X=0.39720000 Y=0.75000000 Z=0.54680000 Al NPT= 781 R0=.000100000 RMT= 2.25 Z: 13.00000 LOCAL ROT MATRIX: 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 1.0000000 0.0000000 0.0000000 ATOM -4: X=0.47610000 Y=0.25000000 Z=0.65690000 MULT= 4 ISPLIT= 8 -4: X=0.52390000 Y=0.75000000 Z=0.34310000 -4: X=0.97610000 Y=0.25000000 Z=0.84310000 -4: X=0.02390000 Y=0.75000000 Z=0.15690000 Ge NPT= 781 R0=.000050000 RMT= 2.49 Z: 32.00000 LOCAL ROT MATRIX: 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 1.0000000 0.0000000 0.0000000 ATOM -5: X=0.35500000 Y=0.25000000 Z=0.03960000 MULT= 4 ISPLIT= 8 -5: X=0.64500000 Y=0.75000000 Z=0.96040000 -5: X=0.85500000 Y=0.25000000 Z=0.46040000 -5: X=0.14500000 Y=0.75000000 Z=0.53960000 Ge NPT= 781 R0=.000050000 RMT= 2.49 Z: 32.00000 LOCAL ROT MATRIX: 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 1.0000000 0.0000000 0.0000000