H LATTICE,NONEQUIV.ATOMS 4 159 P31c MODE OF CALC=RELA unit=bohr 14.643488 14.643488 11.909054 90.000000 90.000000120.000000 ATOM -1: X=0.33700000 Y=0.15400000 Z=0.22900000 MULT= 6 ISPLIT= 8 -1: X=0.84600000 Y=0.18300000 Z=0.22900000 -1: X=0.15400000 Y=0.33700000 Z=0.72900000 -1: X=0.81700000 Y=0.66300000 Z=0.22900000 -1: X=0.66300000 Y=0.81700000 Z=0.72900000 -1: X=0.18300000 Y=0.84600000 Z=0.72900000 Bi NPT= 781 R0=.000005000 RMT= 2.18 Z: 83.00000 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=0.25000000 MULT= 2 ISPLIT= 4 -2: X=0.66666667 Y=0.33333333 Z=0.75000000 Bi NPT= 781 R0=.000005000 RMT= 2.18 Z: 83.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -3: X=0.06100000 Y=0.45100000 Z=0.46300000 MULT= 6 ISPLIT= 8 -3: X=0.54900000 Y=0.61000000 Z=0.46300000 -3: X=0.45100000 Y=0.06100000 Z=0.96300000 -3: X=0.39000000 Y=0.93900000 Z=0.46300000 -3: X=0.93900000 Y=0.39000000 Z=0.96300000 -3: X=0.61000000 Y=0.54900000 Z=0.96300000 O NPT= 781 R0=.000100000 RMT= 1.78 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 -4: X=0.14900000 Y=0.28200000 Z=0.16700000 MULT= 6 ISPLIT= 8 -4: X=0.71800000 Y=0.86700000 Z=0.16700000 -4: X=0.28200000 Y=0.14900000 Z=0.66700000 -4: X=0.13300000 Y=0.85100000 Z=0.16700000 -4: X=0.85100000 Y=0.13300000 Z=0.66700000 -4: X=0.86700000 Y=0.71800000 Z=0.66700000 O NPT= 781 R0=.000100000 RMT= 1.78 Z: 8.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000