B LATTICE,NONEQUIV.ATOMS 5 87 I4/m MODE OF CALC=RELA unit=bohr 26.193683 26.193683 12.182686 90.000000 90.000000 90.000000 ATOM -1: X=0.00000000 Y=0.00000000 Z=0.22130000 MULT= 2 ISPLIT=-2 -1: X=0.00000000 Y=0.00000000 Z=0.77870000 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=0.34500000 Y=0.15560000 Z=0.00000000 MULT= 4 ISPLIT= 8 -2: X=0.65500000 Y=0.84440000 Z=0.00000000 -2: X=0.84440000 Y=0.34500000 Z=0.00000000 -2: X=0.15560000 Y=0.65500000 Z=0.00000000 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=0.09030000 Y=0.22450000 Z=0.00000000 MULT= 4 ISPLIT= 8 -3: X=0.90970000 Y=0.77550000 Z=0.00000000 -3: X=0.77550000 Y=0.09030000 Z=0.00000000 -3: X=0.22450000 Y=0.90970000 Z=0.00000000 K NPT= 781 R0=.000050000 RMT= 2.50000 Z: 19.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -4: X=0.28060000 Y=0.41170000 Z=0.00000000 MULT= 4 ISPLIT= 8 -4: X=0.71940000 Y=0.58830000 Z=0.00000000 -4: X=0.58830000 Y=0.28060000 Z=0.00000000 -4: X=0.41170000 Y=0.71940000 Z=0.00000000 K NPT= 781 R0=.000050000 RMT= 2.50000 Z: 19.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -5: X=0.00000000 Y=0.50000000 Z=0.25000000 MULT= 2 ISPLIT=-2 -5: X=0.00000000 Y=0.50000000 Z=0.75000000 K NPT= 781 R0=.000050000 RMT= 2.50000 Z: 19.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000