H LATTICE,NONEQUIV.ATOMS 6 165 P-3c1 MODE OF CALC=RELA unit=bohr 17.069896 17.069896 41.441694 90.000000 90.000000120.000000 ATOM -1: X=0.48200000 Y=0.00730000 Z=0.12330000 MULT=12 ISPLIT= 8 -1: X=0.51800000 Y=0.99270000 Z=0.87670000 -1: X=0.99270000 Y=0.47470000 Z=0.12330000 -1: X=0.00730000 Y=0.52530000 Z=0.87670000 -1: X=0.99270000 Y=0.51800000 Z=0.62330000 -1: X=0.00730000 Y=0.48200000 Z=0.37670000 -1: X=0.52530000 Y=0.51800000 Z=0.12330000 -1: X=0.47470000 Y=0.48200000 Z=0.87670000 -1: X=0.48200000 Y=0.47470000 Z=0.62330000 -1: X=0.51800000 Y=0.52530000 Z=0.37670000 -1: X=0.52530000 Y=0.00730000 Z=0.62330000 -1: X=0.47470000 Y=0.99270000 Z=0.37670000 Te NPT= 781 R0=.000010000 RMT= 2.50000 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=0.13390000 Y=0.32940000 Z=0.20880000 MULT=12 ISPLIT= 8 -2: X=0.86610000 Y=0.67060000 Z=0.79120000 -2: X=0.67060000 Y=0.80450000 Z=0.20880000 -2: X=0.32940000 Y=0.19550000 Z=0.79120000 -2: X=0.67060000 Y=0.86610000 Z=0.70880000 -2: X=0.32940000 Y=0.13390000 Z=0.29120000 -2: X=0.19550000 Y=0.86610000 Z=0.20880000 -2: X=0.80450000 Y=0.13390000 Z=0.79120000 -2: X=0.13390000 Y=0.80450000 Z=0.70880000 -2: X=0.86610000 Y=0.19550000 Z=0.29120000 -2: X=0.19550000 Y=0.32940000 Z=0.70880000 -2: X=0.80450000 Y=0.67060000 Z=0.29120000 Te NPT= 781 R0=.000010000 RMT= 2.50000 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=0.33250000 Y=0.16100000 Z=0.04110000 MULT=12 ISPLIT= 8 -3: X=0.66750000 Y=0.83900000 Z=0.95890000 -3: X=0.83900000 Y=0.17150000 Z=0.04110000 -3: X=0.16100000 Y=0.82850000 Z=0.95890000 -3: X=0.83900000 Y=0.66750000 Z=0.54110000 -3: X=0.16100000 Y=0.33250000 Z=0.45890000 -3: X=0.82850000 Y=0.66750000 Z=0.04110000 -3: X=0.17150000 Y=0.33250000 Z=0.95890000 -3: X=0.33250000 Y=0.17150000 Z=0.54110000 -3: X=0.66750000 Y=0.82850000 Z=0.45890000 -3: X=0.82850000 Y=0.16100000 Z=0.54110000 -3: X=0.17150000 Y=0.83900000 Z=0.45890000 Te NPT= 781 R0=.000010000 RMT= 2.50000 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 -4: X=0.33333333 Y=0.66666667 Z=0.29930000 MULT= 4 ISPLIT= 4 -4: X=0.66666667 Y=0.33333333 Z=0.70070000 -4: X=0.33333333 Y=0.66666667 Z=0.79930000 -4: X=0.66666667 Y=0.33333333 Z=0.20070000 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 -5: X=0.33333333 Y=0.66666667 Z=0.04620000 MULT= 4 ISPLIT= 4 -5: X=0.66666667 Y=0.33333333 Z=0.95380000 -5: X=0.33333333 Y=0.66666667 Z=0.54620000 -5: X=0.66666667 Y=0.33333333 Z=0.45380000 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 -6: X=0.00000000 Y=0.00000000 Z=0.12560000 MULT= 4 ISPLIT= 4 -6: X=0.00000000 Y=0.00000000 Z=0.87440000 -6: X=0.00000000 Y=0.00000000 Z=0.62560000 -6: X=0.00000000 Y=0.00000000 Z=0.37440000 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