B LATTICE,NONEQUIV.ATOMS 4 141 I41/amd MODE OF CALC=RELA unit=bohr 7.999211 7.999211 58.655209 90.000000 90.000000 90.000000 ATOM -1: X=0.00000000 Y=0.25000000 Z=0.20160000 MULT= 4 ISPLIT= 8 -1: X=0.00000000 Y=0.75000000 Z=0.79840000 -1: X=0.00000000 Y=0.75000000 Z=0.45160000 -1: X=0.50000000 Y=0.75000000 Z=0.04840000 Sc NPT= 781 R0=.000050000 RMT= 2.50000 Z: 21.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -2: X=0.00000000 Y=0.25000000 Z=0.03320000 MULT= 4 ISPLIT= 8 -2: X=0.00000000 Y=0.75000000 Z=0.96680000 -2: X=0.00000000 Y=0.75000000 Z=0.28320000 -2: X=0.50000000 Y=0.75000000 Z=0.21680000 Sn NPT= 781 R0=.000010000 RMT= 2.50000 Z: 50.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -3: X=0.00000000 Y=0.25000000 Z=0.37500000 MULT= 2 ISPLIT=-2 -3: X=0.00000000 Y=0.75000000 Z=0.62500000 Sn NPT= 781 R0=.000010000 RMT= 2.50000 Z: 50.00000 LOCAL ROT MATRIX: 0.7071068-0.7071068 0.0000000 0.7071068 0.7071068 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -4: X=0.00000000 Y=0.75000000 Z=0.12500000 MULT= 2 ISPLIT=-2 -4: X=0.00000000 Y=0.25000000 Z=0.87500000 Sn NPT= 781 R0=.000010000 RMT= 2.50000 Z: 50.00000 LOCAL ROT MATRIX: 0.7071068-0.7071068 0.0000000 0.7071068 0.7071068 0.0000000 0.0000000 0.0000000 1.0000000