H LATTICE,NONEQUIV.ATOMS 10 165 P-3c1 MODE OF CALC=RELA unit=bohr 23.045210 23.045210 19.176941 90.000000 90.000000120.000000 ATOM -1: X=0.33740000 Y=0.00100000 Z=0.07630000 MULT=12 ISPLIT= 8 -1: X=0.66260000 Y=0.99900000 Z=0.92370000 -1: X=0.99900000 Y=0.33640000 Z=0.07630000 -1: X=0.00100000 Y=0.66360000 Z=0.92370000 -1: X=0.99900000 Y=0.66260000 Z=0.57630000 -1: X=0.00100000 Y=0.33740000 Z=0.42370000 -1: X=0.66360000 Y=0.66260000 Z=0.07630000 -1: X=0.33640000 Y=0.33740000 Z=0.92370000 -1: X=0.33740000 Y=0.33640000 Z=0.57630000 -1: X=0.66260000 Y=0.66360000 Z=0.42370000 -1: X=0.66360000 Y=0.00100000 Z=0.57630000 -1: X=0.33640000 Y=0.99900000 Z=0.42370000 Rb NPT= 781 R0=.000010000 RMT= 2.12 Z: 37.00000 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=0.00000000 Y=0.00000000 Z=0.50000000 Ti NPT= 781 R0=.000050000 RMT= 1.60 Z: 22.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -3: X=0.33333333 Y=0.66666667 Z=0.03840000 MULT= 4 ISPLIT= 4 -3: X=0.66666667 Y=0.33333333 Z=0.96160000 -3: X=0.33333333 Y=0.66666667 Z=0.53840000 -3: X=0.66666667 Y=0.33333333 Z=0.46160000 Ti NPT= 781 R0=.000050000 RMT= 1.60 Z: 22.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -4: X=0.17840000 Y=0.00000000 Z=0.25000000 MULT= 6 ISPLIT= 8 -4: X=0.82160000 Y=0.00000000 Z=0.75000000 -4: X=0.00000000 Y=0.17840000 Z=0.25000000 -4: X=0.00000000 Y=0.82160000 Z=0.75000000 -4: X=0.82160000 Y=0.82160000 Z=0.25000000 -4: X=0.17840000 Y=0.17840000 Z=0.75000000 Ge NPT= 781 R0=.000050000 RMT= 1.71 Z: 32.00000 LOCAL ROT MATRIX: 0.0000000-0.5000000 0.8660254 0.0000000-0.8660254-0.5000000 1.0000000 0.0000000 0.0000000 ATOM -5: X=0.48170000 Y=0.33480000 Z=0.21870000 MULT=12 ISPLIT= 8 -5: X=0.51830000 Y=0.66520000 Z=0.78130000 -5: X=0.66520000 Y=0.14690000 Z=0.21870000 -5: X=0.33480000 Y=0.85310000 Z=0.78130000 -5: X=0.66520000 Y=0.51830000 Z=0.71870000 -5: X=0.33480000 Y=0.48170000 Z=0.28130000 -5: X=0.85310000 Y=0.51830000 Z=0.21870000 -5: X=0.14690000 Y=0.48170000 Z=0.78130000 -5: X=0.48170000 Y=0.14690000 Z=0.71870000 -5: X=0.51830000 Y=0.85310000 Z=0.28130000 -5: X=0.85310000 Y=0.33480000 Z=0.71870000 -5: X=0.14690000 Y=0.66520000 Z=0.28130000 Ge NPT= 781 R0=.000050000 RMT= 1.71 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=0.45310000 Y=0.00000000 Z=0.25000000 MULT= 6 ISPLIT= 8 -6: X=0.54690000 Y=0.00000000 Z=0.75000000 -6: X=0.00000000 Y=0.45310000 Z=0.25000000 -6: X=0.00000000 Y=0.54690000 Z=0.75000000 -6: X=0.54690000 Y=0.54690000 Z=0.25000000 -6: X=0.45310000 Y=0.45310000 Z=0.75000000 O NPT= 781 R0=.000100000 RMT= 1.45 Z: 8.00000 LOCAL ROT MATRIX: 0.0000000-0.5000000 0.8660254 0.0000000-0.8660254-0.5000000 1.0000000 0.0000000 0.0000000 ATOM -7: X=0.32460000 Y=0.21560000 Z=0.20440000 MULT=12 ISPLIT= 8 -7: X=0.67540000 Y=0.78440000 Z=0.79560000 -7: X=0.78440000 Y=0.10900000 Z=0.20440000 -7: X=0.21560000 Y=0.89100000 Z=0.79560000 -7: X=0.78440000 Y=0.67540000 Z=0.70440000 -7: X=0.21560000 Y=0.32460000 Z=0.29560000 -7: X=0.89100000 Y=0.67540000 Z=0.20440000 -7: X=0.10900000 Y=0.32460000 Z=0.79560000 -7: X=0.32460000 Y=0.10900000 Z=0.70440000 -7: X=0.67540000 Y=0.89100000 Z=0.29560000 -7: X=0.89100000 Y=0.21560000 Z=0.70440000 -7: X=0.10900000 Y=0.78440000 Z=0.29560000 O NPT= 781 R0=.000100000 RMT= 1.45 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 -8: X=0.09740000 Y=0.18890000 Z=0.09670000 MULT=12 ISPLIT= 8 -8: X=0.90260000 Y=0.81110000 Z=0.90330000 -8: X=0.81110000 Y=0.90850000 Z=0.09670000 -8: X=0.18890000 Y=0.09150000 Z=0.90330000 -8: X=0.81110000 Y=0.90260000 Z=0.59670000 -8: X=0.18890000 Y=0.09740000 Z=0.40330000 -8: X=0.09150000 Y=0.90260000 Z=0.09670000 -8: X=0.90850000 Y=0.09740000 Z=0.90330000 -8: X=0.09740000 Y=0.90850000 Z=0.59670000 -8: X=0.90260000 Y=0.09150000 Z=0.40330000 -8: X=0.09150000 Y=0.18890000 Z=0.59670000 -8: X=0.90850000 Y=0.81110000 Z=0.40330000 O NPT= 781 R0=.000100000 RMT= 1.45 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 -9: X=0.33890000 Y=0.56630000 Z=0.13930000 MULT=12 ISPLIT= 8 -9: X=0.66110000 Y=0.43370000 Z=0.86070000 -9: X=0.43370000 Y=0.77260000 Z=0.13930000 -9: X=0.56630000 Y=0.22740000 Z=0.86070000 -9: X=0.43370000 Y=0.66110000 Z=0.63930000 -9: X=0.56630000 Y=0.33890000 Z=0.36070000 -9: X=0.22740000 Y=0.66110000 Z=0.13930000 -9: X=0.77260000 Y=0.33890000 Z=0.86070000 -9: X=0.33890000 Y=0.77260000 Z=0.63930000 -9: X=0.66110000 Y=0.22740000 Z=0.36070000 -9: X=0.22740000 Y=0.56630000 Z=0.63930000 -9: X=0.77260000 Y=0.43370000 Z=0.36070000 O NPT= 781 R0=.000100000 RMT= 1.45 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 -10: X=0.56290000 Y=0.35440000 Z=0.06160000 MULT=12 ISPLIT= 8 -10: X=0.43710000 Y=0.64560000 Z=0.93840000 -10: X=0.64560000 Y=0.20850000 Z=0.06160000 -10: X=0.35440000 Y=0.79150000 Z=0.93840000 -10: X=0.64560000 Y=0.43710000 Z=0.56160000 -10: X=0.35440000 Y=0.56290000 Z=0.43840000 -10: X=0.79150000 Y=0.43710000 Z=0.06160000 -10: X=0.20850000 Y=0.56290000 Z=0.93840000 -10: X=0.56290000 Y=0.20850000 Z=0.56160000 -10: X=0.43710000 Y=0.79150000 Z=0.43840000 -10: X=0.79150000 Y=0.35440000 Z=0.56160000 -10: X=0.20850000 Y=0.64560000 Z=0.43840000 O NPT= 781 R0=.000100000 RMT= 1.45 Z: 8.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000