B LATTICE,NONEQUIV.ATOMS 4 141 I41/amd MODE OF CALC=RELA unit=bohr 22.714508 22.714508 14.531994 90.000000 90.000000 90.000000 ATOM -1: X=0.00000000 Y=0.25000000 Z=0.37500000 MULT= 2 ISPLIT=-2 -1: X=0.00000000 Y=0.75000000 Z=0.62500000 Sr NPT= 781 R0=.000010000 RMT= 2.50000 Z: 38.00000 LOCAL ROT MATRIX: 0.7071068-0.7071068 0.0000000 0.7071068 0.7071068 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -2: X=0.00000000 Y=0.75000000 Z=0.12500000 MULT= 2 ISPLIT=-2 -2: X=0.00000000 Y=0.25000000 Z=0.87500000 Cd NPT= 781 R0=.000010000 RMT= 2.50000 Z: 48.00000 LOCAL ROT MATRIX: 0.7071068-0.7071068 0.0000000 0.7071068 0.7071068 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -3: X=0.00000000 Y=0.00000000 Z=0.00000000 MULT= 4 ISPLIT= 8 -3: X=0.25000000 Y=0.75000000 Z=0.25000000 -3: X=0.00000000 Y=0.50000000 Z=0.00000000 -3: X=0.25000000 Y=0.25000000 Z=0.75000000 Cd NPT= 781 R0=.000010000 RMT= 2.50000 Z: 48.00000 LOCAL ROT MATRIX: 0.0000000 0.0000000 1.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 ATOM -4: X=0.20500000 Y=0.12700000 Z=0.06700000 MULT=16 ISPLIT= 8 -4: X=0.79500000 Y=0.87300000 Z=0.93300000 -4: X=0.12300000 Y=0.95500000 Z=0.31700000 -4: X=0.37700000 Y=0.54500000 Z=0.18300000 -4: X=0.79500000 Y=0.12700000 Z=0.06700000 -4: X=0.20500000 Y=0.87300000 Z=0.93300000 -4: X=0.79500000 Y=0.37300000 Z=0.06700000 -4: X=0.20500000 Y=0.62700000 Z=0.93300000 -4: X=0.12300000 Y=0.54500000 Z=0.31700000 -4: X=0.37700000 Y=0.95500000 Z=0.18300000 -4: X=0.37700000 Y=0.04500000 Z=0.81700000 -4: X=0.12300000 Y=0.45500000 Z=0.68300000 -4: X=0.20500000 Y=0.37300000 Z=0.06700000 -4: X=0.79500000 Y=0.62700000 Z=0.93300000 -4: X=0.37700000 Y=0.45500000 Z=0.81700000 -4: X=0.12300000 Y=0.04500000 Z=0.68300000 Cd NPT= 781 R0=.000010000 RMT= 2.50000 Z: 48.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000