B LATTICE,NONEQUIV.ATOMS 4 230 Ia-3d MODE OF CALC=RELA unit=bohr 23.644253 23.644253 23.644253 90.000000 90.000000 90.000000 ATOM -1: X=0.12500000 Y=0.00000000 Z=0.25000000 MULT=12 ISPLIT= 8 -1: X=0.87500000 Y=0.00000000 Z=0.75000000 -1: X=0.25000000 Y=0.87500000 Z=0.50000000 -1: X=0.25000000 Y=0.62500000 Z=0.00000000 -1: X=0.25000000 Y=0.12500000 Z=0.00000000 -1: X=0.75000000 Y=0.87500000 Z=0.00000000 -1: X=0.87500000 Y=0.50000000 Z=0.25000000 -1: X=0.12500000 Y=0.50000000 Z=0.75000000 -1: X=0.50000000 Y=0.25000000 Z=0.87500000 -1: X=0.00000000 Y=0.25000000 Z=0.62500000 -1: X=0.00000000 Y=0.25000000 Z=0.12500000 -1: X=0.00000000 Y=0.75000000 Z=0.87500000 Ca NPT= 781 R0=.000050000 RMT= 2.27 Z: 20.00000 LOCAL ROT MATRIX: 0.0000000 0.0000000 1.0000000 0.7071068 0.7071068 0.0000000 -0.7071068 0.7071068 0.0000000 ATOM -2: X=0.00000000 Y=0.00000000 Z=0.00000000 MULT= 8 ISPLIT= 4 -2: X=0.25000000 Y=0.75000000 Z=0.25000000 -2: X=0.00000000 Y=0.00000000 Z=0.50000000 -2: X=0.00000000 Y=0.50000000 Z=0.00000000 -2: X=0.25000000 Y=0.75000000 Z=0.75000000 -2: X=0.25000000 Y=0.25000000 Z=0.75000000 -2: X=0.00000000 Y=0.50000000 Z=0.50000000 -2: X=0.25000000 Y=0.25000000 Z=0.25000000 Sc NPT= 781 R0=.000050000 RMT= 2.07 Z: 21.00000 LOCAL ROT MATRIX: 0.7071068 0.4082483 0.5773503 -0.7071068 0.4082483 0.5773503 0.0000000-0.8164966 0.5773503 ATOM -3: X=0.37500000 Y=0.00000000 Z=0.25000000 MULT=12 ISPLIT=-2 -3: X=0.62500000 Y=0.00000000 Z=0.75000000 -3: X=0.25000000 Y=0.12500000 Z=0.50000000 -3: X=0.25000000 Y=0.37500000 Z=0.00000000 -3: X=0.62500000 Y=0.50000000 Z=0.25000000 -3: X=0.37500000 Y=0.50000000 Z=0.75000000 -3: X=0.25000000 Y=0.87500000 Z=0.00000000 -3: X=0.25000000 Y=0.62500000 Z=0.50000000 -3: X=0.50000000 Y=0.25000000 Z=0.12500000 -3: X=0.00000000 Y=0.25000000 Z=0.37500000 -3: X=0.50000000 Y=0.75000000 Z=0.37500000 -3: X=0.00000000 Y=0.75000000 Z=0.12500000 Ge NPT= 781 R0=.000050000 RMT= 1.74 Z: 32.00000 LOCAL ROT MATRIX: 0.0000000 0.0000000 1.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 ATOM -4: X=0.09495000 Y=0.19745000 Z=0.28524000 MULT=48 ISPLIT= 8 -4: X=0.90505000 Y=0.80255000 Z=0.71476000 -4: X=0.05255000 Y=0.84495000 Z=0.53524000 -4: X=0.44745000 Y=0.65505000 Z=0.96476000 -4: X=0.09495000 Y=0.80255000 Z=0.21476000 -4: X=0.90505000 Y=0.19745000 Z=0.78524000 -4: X=0.28524000 Y=0.09495000 Z=0.19745000 -4: X=0.71476000 Y=0.90505000 Z=0.80255000 -4: X=0.90505000 Y=0.30255000 Z=0.28524000 -4: X=0.09495000 Y=0.69745000 Z=0.71476000 -4: X=0.44745000 Y=0.84495000 Z=0.46476000 -4: X=0.05255000 Y=0.65505000 Z=0.03524000 -4: X=0.15505000 Y=0.03524000 Z=0.44745000 -4: X=0.34495000 Y=0.46476000 Z=0.05255000 -4: X=0.44745000 Y=0.15505000 Z=0.03524000 -4: X=0.05255000 Y=0.34495000 Z=0.46476000 -4: X=0.90505000 Y=0.69745000 Z=0.21476000 -4: X=0.09495000 Y=0.30255000 Z=0.78524000 -4: X=0.71476000 Y=0.40505000 Z=0.19745000 -4: X=0.28524000 Y=0.59495000 Z=0.80255000 -4: X=0.05255000 Y=0.15505000 Z=0.96476000 -4: X=0.44745000 Y=0.34495000 Z=0.53524000 -4: X=0.34495000 Y=0.96476000 Z=0.94745000 -4: X=0.15505000 Y=0.53524000 Z=0.55255000 -4: X=0.28524000 Y=0.90505000 Z=0.30255000 -4: X=0.71476000 Y=0.09495000 Z=0.69745000 -4: X=0.34495000 Y=0.03524000 Z=0.55255000 -4: X=0.15505000 Y=0.46476000 Z=0.94745000 -4: X=0.71476000 Y=0.59495000 Z=0.30255000 -4: X=0.28524000 Y=0.40505000 Z=0.69745000 -4: X=0.15505000 Y=0.96476000 Z=0.05255000 -4: X=0.34495000 Y=0.53524000 Z=0.44745000 -4: X=0.53524000 Y=0.05255000 Z=0.84495000 -4: X=0.96476000 Y=0.44745000 Z=0.65505000 -4: X=0.19745000 Y=0.28524000 Z=0.09495000 -4: X=0.80255000 Y=0.71476000 Z=0.90505000 -4: X=0.96476000 Y=0.94745000 Z=0.34495000 -4: X=0.53524000 Y=0.55255000 Z=0.15505000 -4: X=0.80255000 Y=0.21476000 Z=0.09495000 -4: X=0.19745000 Y=0.78524000 Z=0.90505000 -4: X=0.53524000 Y=0.94745000 Z=0.65505000 -4: X=0.96476000 Y=0.55255000 Z=0.84495000 -4: X=0.80255000 Y=0.78524000 Z=0.40505000 -4: X=0.19745000 Y=0.21476000 Z=0.59495000 -4: X=0.96476000 Y=0.05255000 Z=0.15505000 -4: X=0.53524000 Y=0.44745000 Z=0.34495000 -4: X=0.19745000 Y=0.71476000 Z=0.40505000 -4: X=0.80255000 Y=0.28524000 Z=0.59495000 O NPT= 781 R0=.000100000 RMT= 1.57 Z: 8.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000