H LATTICE,NONEQUIV.ATOMS 7 150 P321 MODE OF CALC=RELA unit=bohr 15.882014 15.882014 8.723165 90.000000 90.000000120.000000 ATOM -1: X=0.00000000 Y=0.00000000 Z=0.00000000 MULT= 1 ISPLIT= 4 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 -2: X=0.33333333 Y=0.66666667 Z=0.48690000 MULT= 2 ISPLIT= 4 -2: X=0.66666667 Y=0.33333333 Z=0.51310000 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=0.29400000 Y=0.00000000 Z=0.50000000 MULT= 3 ISPLIT= 8 -3: X=0.00000000 Y=0.29400000 Z=0.50000000 -3: X=0.70600000 Y=0.70600000 Z=0.50000000 Li NPT= 781 R0=.000100000 RMT= 1.61 Z: 3.00000 LOCAL ROT MATRIX: 0.0000000-0.5000000 0.8660254 0.0000000-0.8660254-0.5000000 1.0000000 0.0000000 0.0000000 ATOM -4: X=0.63900000 Y=0.00000000 Z=0.00000000 MULT= 3 ISPLIT= 8 -4: X=0.00000000 Y=0.63900000 Z=0.00000000 -4: X=0.36100000 Y=0.36100000 Z=0.00000000 Li NPT= 781 R0=.000100000 RMT= 1.61 Z: 3.00000 LOCAL ROT MATRIX: 0.0000000-0.5000000 0.8660254 0.0000000-0.8660254-0.5000000 1.0000000 0.0000000 0.0000000 ATOM -5: X=0.46240000 Y=0.24120000 Z=0.29270000 MULT= 6 ISPLIT= 8 -5: X=0.75880000 Y=0.22120000 Z=0.29270000 -5: X=0.24120000 Y=0.46240000 Z=0.70730000 -5: X=0.77880000 Y=0.53760000 Z=0.29270000 -5: X=0.53760000 Y=0.77880000 Z=0.70730000 -5: X=0.22120000 Y=0.75880000 Z=0.70730000 F NPT= 781 R0=.000100000 RMT= 1.64 Z: 9.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -6: X=0.13080000 Y=0.55540000 Z=0.26680000 MULT= 6 ISPLIT= 8 -6: X=0.44460000 Y=0.57540000 Z=0.26680000 -6: X=0.55540000 Y=0.13080000 Z=0.73320000 -6: X=0.42460000 Y=0.86920000 Z=0.26680000 -6: X=0.86920000 Y=0.42460000 Z=0.73320000 -6: X=0.57540000 Y=0.44460000 Z=0.73320000 F NPT= 781 R0=.000100000 RMT= 1.64 Z: 9.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -7: X=0.11130000 Y=0.20380000 Z=0.21870000 MULT= 6 ISPLIT= 8 -7: X=0.79620000 Y=0.90750000 Z=0.21870000 -7: X=0.20380000 Y=0.11130000 Z=0.78130000 -7: X=0.09250000 Y=0.88870000 Z=0.21870000 -7: X=0.88870000 Y=0.09250000 Z=0.78130000 -7: X=0.90750000 Y=0.79620000 Z=0.78130000 F NPT= 781 R0=.000100000 RMT= 1.64 Z: 9.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000