R LATTICE,NONEQUIV.ATOMS 8 161 R3c MODE OF CALC=RELA unit=bohr 24.079459 24.079459 29.647533 90.000000 90.000000120.000000 ATOM -1: X=0.00060000 Y=0.24990000 Z=0.74950000 MULT= 6 ISPLIT= 8 -1: X=0.24990000 Y=0.74950000 Z=0.00060000 -1: X=0.50060000 Y=0.24950000 Z=0.74990000 -1: X=0.74950000 Y=0.00060000 Z=0.24990000 -1: X=0.24950000 Y=0.74990000 Z=0.50060000 -1: X=0.74990000 Y=0.50060000 Z=0.24950000 Y NPT= 781 R0=.000010000 RMT= 2.50000 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=0.00000000 Y=0.00000000 Z=0.00000000 MULT= 2 ISPLIT= 4 -2: X=0.50000000 Y=0.50000000 Z=0.50000000 Pt NPT= 781 R0=.000005000 RMT= 2.49 Z: 78.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -3: X=0.50100000 Y=0.99818000 Z=0.00392000 MULT= 6 ISPLIT= 8 -3: X=0.99818000 Y=0.00392000 Z=0.50100000 -3: X=0.00100000 Y=0.50392000 Z=0.49818000 -3: X=0.00392000 Y=0.50100000 Z=0.99818000 -3: X=0.50392000 Y=0.49818000 Z=0.00100000 -3: X=0.49818000 Y=0.00100000 Z=0.50392000 Pt NPT= 781 R0=.000005000 RMT= 2.49 Z: 78.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -4: X=0.25190000 Y=0.25190000 Z=0.25190000 MULT= 2 ISPLIT= 4 -4: X=0.75190000 Y=0.75190000 Z=0.75190000 Ge NPT= 781 R0=.000050000 RMT= 2.25 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 -5: X=0.59470000 Y=0.25040000 Z=0.41400000 MULT= 6 ISPLIT= 8 -5: X=0.25040000 Y=0.41400000 Z=0.59470000 -5: X=0.09470000 Y=0.91400000 Z=0.75040000 -5: X=0.41400000 Y=0.59470000 Z=0.25040000 -5: X=0.91400000 Y=0.75040000 Z=0.09470000 -5: X=0.75040000 Y=0.09470000 Z=0.91400000 Ge NPT= 781 R0=.000050000 RMT= 2.25 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 -6: X=0.24930000 Y=0.12710000 Z=0.95930000 MULT= 6 ISPLIT= 8 -6: X=0.12710000 Y=0.95930000 Z=0.24930000 -6: X=0.74930000 Y=0.45930000 Z=0.62710000 -6: X=0.95930000 Y=0.24930000 Z=0.12710000 -6: X=0.45930000 Y=0.62710000 Z=0.74930000 -6: X=0.62710000 Y=0.74930000 Z=0.45930000 Ge NPT= 781 R0=.000050000 RMT= 2.25 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 -7: X=0.25190000 Y=0.41710000 Z=0.89830000 MULT= 6 ISPLIT= 8 -7: X=0.41710000 Y=0.89830000 Z=0.25190000 -7: X=0.75190000 Y=0.39830000 Z=0.91710000 -7: X=0.89830000 Y=0.25190000 Z=0.41710000 -7: X=0.39830000 Y=0.91710000 Z=0.75190000 -7: X=0.91710000 Y=0.75190000 Z=0.39830000 Ge NPT= 781 R0=.000050000 RMT= 2.25 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 -8: X=0.50460000 Y=0.25140000 Z=0.13650000 MULT= 6 ISPLIT= 8 -8: X=0.25140000 Y=0.13650000 Z=0.50460000 -8: X=0.00460000 Y=0.63650000 Z=0.75140000 -8: X=0.13650000 Y=0.50460000 Z=0.25140000 -8: X=0.63650000 Y=0.75140000 Z=0.00460000 -8: X=0.75140000 Y=0.00460000 Z=0.63650000 Ge NPT= 781 R0=.000050000 RMT= 2.25 Z: 32.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000