R LATTICE,NONEQUIV.ATOMS 9 155 R32 MODE OF CALC=RELA unit=bohr 27.552208 27.552208 33.563423 90.000000 90.000000120.000000 ATOM -1: X=0.42976000 Y=0.82875000 Z=0.92926000 MULT= 6 ISPLIT= 8 -1: X=0.82875000 Y=0.92926000 Z=0.42976000 -1: X=0.57024000 Y=0.07074000 Z=0.17125000 -1: X=0.92926000 Y=0.42976000 Z=0.82875000 -1: X=0.07074000 Y=0.17125000 Z=0.57024000 -1: X=0.17125000 Y=0.57024000 Z=0.07074000 Te NPT= 781 R0=.000010000 RMT= 2.49 Z: 52.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -2: X=0.25054000 Y=0.18404000 Z=0.93274000 MULT= 6 ISPLIT= 8 -2: X=0.18404000 Y=0.93274000 Z=0.25054000 -2: X=0.74946000 Y=0.06726000 Z=0.81596000 -2: X=0.93274000 Y=0.25054000 Z=0.18404000 -2: X=0.06726000 Y=0.81596000 Z=0.74946000 -2: X=0.81596000 Y=0.74946000 Z=0.06726000 Te NPT= 781 R0=.000010000 RMT= 2.49 Z: 52.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -3: X=0.57850000 Y=0.42150000 Z=0.00000000 MULT= 3 ISPLIT= 8 -3: X=0.42150000 Y=0.00000000 Z=0.57850000 -3: X=0.00000000 Y=0.57850000 Z=0.42150000 Te NPT= 781 R0=.000010000 RMT= 2.49 Z: 52.00000 LOCAL ROT MATRIX: 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 1.0000000 0.0000000 0.0000000 ATOM -4: X=0.67250000 Y=0.32750000 Z=0.50000000 MULT= 3 ISPLIT= 8 -4: X=0.32750000 Y=0.50000000 Z=0.67250000 -4: X=0.50000000 Y=0.67250000 Z=0.32750000 Te NPT= 781 R0=.000010000 RMT= 2.49 Z: 52.00000 LOCAL ROT MATRIX: 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 1.0000000 0.0000000 0.0000000 ATOM -5: X=0.32870000 Y=0.32870000 Z=0.32870000 MULT= 2 ISPLIT= 4 -5: X=0.67130000 Y=0.67130000 Z=0.67130000 Te NPT= 781 R0=.000010000 RMT= 2.49 Z: 52.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -6: X=0.15780000 Y=0.33329000 Z=0.75380000 MULT= 6 ISPLIT= 8 -6: X=0.33329000 Y=0.75380000 Z=0.15780000 -6: X=0.84220000 Y=0.24620000 Z=0.66671000 -6: X=0.75380000 Y=0.15780000 Z=0.33329000 -6: X=0.24620000 Y=0.66671000 Z=0.84220000 -6: X=0.66671000 Y=0.84220000 Z=0.24620000 Ga NPT= 781 R0=.000050000 RMT= 2.37 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=0.33870000 Y=0.37750000 Z=0.07370000 MULT= 6 ISPLIT= 8 -7: X=0.37750000 Y=0.07370000 Z=0.33870000 -7: X=0.66130000 Y=0.92630000 Z=0.62250000 -7: X=0.07370000 Y=0.33870000 Z=0.37750000 -7: X=0.92630000 Y=0.62250000 Z=0.66130000 -7: X=0.62250000 Y=0.66130000 Z=0.92630000 Ga NPT= 781 R0=.000050000 RMT= 2.37 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 -8: X=0.00000000 Y=0.00000000 Z=0.00000000 MULT= 1 ISPLIT= 4 Na NPT= 781 R0=.000100000 RMT= 2.50000 Z: 11.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -9: X=0.24400000 Y=0.75600000 Z=0.50000000 MULT= 3 ISPLIT= 8 -9: X=0.75600000 Y=0.50000000 Z=0.24400000 -9: X=0.50000000 Y=0.24400000 Z=0.75600000 Na NPT= 781 R0=.000100000 RMT= 2.50000 Z: 11.00000 LOCAL ROT MATRIX: 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 1.0000000 0.0000000 0.0000000