B LATTICE,NONEQUIV.ATOMS 6 79 I4 MODE OF CALC=RELA unit=bohr 24.207392 24.207392 13.760986 90.000000 90.000000 90.000000 ATOM -1: X=0.22140000 Y=0.04730000 Z=0.00000000 MULT= 4 ISPLIT= 8 -1: X=0.95270000 Y=0.22140000 Z=0.00000000 -1: X=0.77860000 Y=0.95270000 Z=0.00000000 -1: X=0.04730000 Y=0.77860000 Z=0.00000000 Sb NPT= 781 R0=.000010000 RMT= 1.89 Z: 51.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -2: X=0.29790000 Y=0.20260000 Z=0.03560000 MULT= 4 ISPLIT= 8 -2: X=0.79740000 Y=0.29790000 Z=0.03560000 -2: X=0.70210000 Y=0.79740000 Z=0.03560000 -2: X=0.20260000 Y=0.70210000 Z=0.03560000 Cl NPT= 781 R0=.000100000 RMT= 1.94 Z: 17.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -3: X=0.05960000 Y=0.36240000 Z=0.03680000 MULT= 4 ISPLIT= 8 -3: X=0.63760000 Y=0.05960000 Z=0.03680000 -3: X=0.94040000 Y=0.63760000 Z=0.03680000 -3: X=0.36240000 Y=0.94040000 Z=0.03680000 Cl NPT= 781 R0=.000100000 RMT= 1.94 Z: 17.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -4: X=0.31540000 Y=0.46070000 Z=0.19230000 MULT= 4 ISPLIT= 8 -4: X=0.53930000 Y=0.31540000 Z=0.19230000 -4: X=0.68460000 Y=0.53930000 Z=0.19230000 -4: X=0.46070000 Y=0.68460000 Z=0.19230000 Cl NPT= 781 R0=.000100000 RMT= 1.94 Z: 17.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -5: X=0.08020000 Y=0.12340000 Z=0.03190000 MULT= 4 ISPLIT= 8 -5: X=0.87660000 Y=0.08020000 Z=0.03190000 -5: X=0.91980000 Y=0.87660000 Z=0.03190000 -5: X=0.12340000 Y=0.91980000 Z=0.03190000 F NPT= 781 R0=.000100000 RMT= 1.71 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=0.20270000 Y=0.04100000 Z=0.26140000 MULT= 4 ISPLIT= 8 -6: X=0.95900000 Y=0.20270000 Z=0.26140000 -6: X=0.79730000 Y=0.95900000 Z=0.26140000 -6: X=0.04100000 Y=0.79730000 Z=0.26140000 F NPT= 781 R0=.000100000 RMT= 1.71 Z: 9.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000