P LATTICE,NONEQUIV.ATOMS 7 55 Pbam MODE OF CALC=RELA unit=bohr 13.672169 15.756537 10.588136 90.000000 90.000000 90.000000 ATOM -1: X=0.35850000 Y=0.32720000 Z=0.50000000 MULT= 4 ISPLIT= 8 -1: X=0.64150000 Y=0.67280000 Z=0.50000000 -1: X=0.14150000 Y=0.82720000 Z=0.50000000 -1: X=0.85850000 Y=0.17280000 Z=0.50000000 Y NPT= 781 R0=.000010000 RMT= 2.25 Z: 39.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -2: X=0.11810000 Y=0.14380000 Z=0.00000000 MULT= 4 ISPLIT= 8 -2: X=0.88190000 Y=0.85620000 Z=0.00000000 -2: X=0.38190000 Y=0.64380000 Z=0.00000000 -2: X=0.61810000 Y=0.35620000 Z=0.00000000 Ge NPT= 781 R0=.000050000 RMT= 1.73 Z: 32.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -3: X=0.00000000 Y=0.50000000 Z=0.24950000 MULT= 4 ISPLIT= 8 -3: X=0.00000000 Y=0.50000000 Z=0.75050000 -3: X=0.50000000 Y=0.00000000 Z=0.24950000 -3: X=0.50000000 Y=0.00000000 Z=0.75050000 Al NPT= 781 R0=.000100000 RMT= 1.76 Z: 13.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -4: X=0.33900000 Y=0.05360000 Z=0.50000000 MULT= 4 ISPLIT= 8 -4: X=0.66100000 Y=0.94640000 Z=0.50000000 -4: X=0.16100000 Y=0.55360000 Z=0.50000000 -4: X=0.83900000 Y=0.44640000 Z=0.50000000 O NPT= 781 R0=.000100000 RMT= 1.57 Z: 8.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -5: X=0.34510000 Y=0.06830000 Z=0.00000000 MULT= 4 ISPLIT= 8 -5: X=0.65490000 Y=0.93170000 Z=0.00000000 -5: X=0.15490000 Y=0.56830000 Z=0.00000000 -5: X=0.84510000 Y=0.43170000 Z=0.00000000 O NPT= 781 R0=.000100000 RMT= 1.57 Z: 8.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -6: X=0.10590000 Y=0.28770000 Z=0.24630000 MULT= 8 ISPLIT= 8 -6: X=0.89410000 Y=0.71230000 Z=0.75370000 -6: X=0.10590000 Y=0.28770000 Z=0.75370000 -6: X=0.89410000 Y=0.71230000 Z=0.24630000 -6: X=0.39410000 Y=0.78770000 Z=0.24630000 -6: X=0.60590000 Y=0.21230000 Z=0.75370000 -6: X=0.39410000 Y=0.78770000 Z=0.75370000 -6: X=0.60590000 Y=0.21230000 Z=0.24630000 O NPT= 781 R0=.000100000 RMT= 1.57 Z: 8.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -7: X=0.00000000 Y=0.00000000 Z=0.21610000 MULT= 4 ISPLIT= 8 -7: X=0.00000000 Y=0.00000000 Z=0.78390000 -7: X=0.50000000 Y=0.50000000 Z=0.21610000 -7: X=0.50000000 Y=0.50000000 Z=0.78390000 O NPT= 781 R0=.000100000 RMT= 1.57 Z: 8.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000