P LATTICE,NONEQUIV.ATOMS 7 198 P213 MODE OF CALC=RELA unit=bohr 24.547542 24.547542 24.547542 90.000000 90.000000 90.000000 ATOM -1: X=0.68520000 Y=0.68520000 Z=0.68520000 MULT= 4 ISPLIT= 4 -1: X=0.81480000 Y=0.31480000 Z=0.18520000 -1: X=0.18520000 Y=0.81480000 Z=0.31480000 -1: X=0.31480000 Y=0.18520000 Z=0.81480000 Ba NPT= 781 R0=.000010000 RMT= 2.50000 Z: 56.00000 LOCAL ROT MATRIX: 0.7071068 0.4082483 0.5773503 -0.7071068 0.4082483 0.5773503 0.0000000-0.8164966 0.5773503 ATOM -2: X=0.31270000 Y=0.31270000 Z=0.31270000 MULT= 4 ISPLIT= 4 -2: X=0.18730000 Y=0.68730000 Z=0.81270000 -2: X=0.81270000 Y=0.18730000 Z=0.68730000 -2: X=0.68730000 Y=0.81270000 Z=0.18730000 Ba NPT= 781 R0=.000010000 RMT= 2.50000 Z: 56.00000 LOCAL ROT MATRIX: 0.7071068 0.4082483 0.5773503 -0.7071068 0.4082483 0.5773503 0.0000000-0.8164966 0.5773503 ATOM -3: X=0.00110000 Y=0.29870000 Z=0.44210000 MULT=12 ISPLIT= 8 -3: X=0.49890000 Y=0.70130000 Z=0.94210000 -3: X=0.50110000 Y=0.20130000 Z=0.55790000 -3: X=0.44210000 Y=0.00110000 Z=0.29870000 -3: X=0.99890000 Y=0.79870000 Z=0.05790000 -3: X=0.05790000 Y=0.99890000 Z=0.79870000 -3: X=0.94210000 Y=0.49890000 Z=0.70130000 -3: X=0.55790000 Y=0.50110000 Z=0.20130000 -3: X=0.29870000 Y=0.44210000 Z=0.00110000 -3: X=0.20130000 Y=0.55790000 Z=0.50110000 -3: X=0.79870000 Y=0.05790000 Z=0.99890000 -3: X=0.70130000 Y=0.94210000 Z=0.49890000 Ba NPT= 781 R0=.000010000 RMT= 2.50000 Z: 56.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -4: X=0.06130000 Y=0.51860000 Z=0.20250000 MULT=12 ISPLIT= 8 -4: X=0.43870000 Y=0.48140000 Z=0.70250000 -4: X=0.56130000 Y=0.98140000 Z=0.79750000 -4: X=0.20250000 Y=0.06130000 Z=0.51860000 -4: X=0.93870000 Y=0.01860000 Z=0.29750000 -4: X=0.29750000 Y=0.93870000 Z=0.01860000 -4: X=0.70250000 Y=0.43870000 Z=0.48140000 -4: X=0.79750000 Y=0.56130000 Z=0.98140000 -4: X=0.51860000 Y=0.20250000 Z=0.06130000 -4: X=0.98140000 Y=0.79750000 Z=0.56130000 -4: X=0.01860000 Y=0.29750000 Z=0.93870000 -4: X=0.48140000 Y=0.70250000 Z=0.43870000 Ba NPT= 781 R0=.000010000 RMT= 2.50000 Z: 56.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -5: X=0.06890000 Y=0.06890000 Z=0.06890000 MULT= 4 ISPLIT= 4 -5: X=0.43110000 Y=0.93110000 Z=0.56890000 -5: X=0.56890000 Y=0.43110000 Z=0.93110000 -5: X=0.93110000 Y=0.56890000 Z=0.43110000 Ga NPT= 781 R0=.000050000 RMT= 2.47 Z: 31.00000 LOCAL ROT MATRIX: 0.7071068 0.4082483 0.5773503 -0.7071068 0.4082483 0.5773503 0.0000000-0.8164966 0.5773503 ATOM -6: X=0.07600000 Y=0.23900000 Z=0.19410000 MULT=12 ISPLIT= 8 -6: X=0.42400000 Y=0.76100000 Z=0.69410000 -6: X=0.57600000 Y=0.26100000 Z=0.80590000 -6: X=0.19410000 Y=0.07600000 Z=0.23900000 -6: X=0.92400000 Y=0.73900000 Z=0.30590000 -6: X=0.30590000 Y=0.92400000 Z=0.73900000 -6: X=0.69410000 Y=0.42400000 Z=0.76100000 -6: X=0.80590000 Y=0.57600000 Z=0.26100000 -6: X=0.23900000 Y=0.19410000 Z=0.07600000 -6: X=0.26100000 Y=0.80590000 Z=0.57600000 -6: X=0.73900000 Y=0.30590000 Z=0.92400000 -6: X=0.76100000 Y=0.69410000 Z=0.42400000 Ga NPT= 781 R0=.000050000 RMT= 2.47 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 -7: X=0.24670000 Y=0.31330000 Z=0.58310000 MULT=12 ISPLIT= 8 -7: X=0.25330000 Y=0.68670000 Z=0.08310000 -7: X=0.74670000 Y=0.18670000 Z=0.41690000 -7: X=0.58310000 Y=0.24670000 Z=0.31330000 -7: X=0.75330000 Y=0.81330000 Z=0.91690000 -7: X=0.91690000 Y=0.75330000 Z=0.81330000 -7: X=0.08310000 Y=0.25330000 Z=0.68670000 -7: X=0.41690000 Y=0.74670000 Z=0.18670000 -7: X=0.31330000 Y=0.58310000 Z=0.24670000 -7: X=0.18670000 Y=0.41690000 Z=0.74670000 -7: X=0.81330000 Y=0.91690000 Z=0.75330000 -7: X=0.68670000 Y=0.08310000 Z=0.25330000 Ga NPT= 781 R0=.000050000 RMT= 2.47 Z: 31.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000