B LATTICE,NONEQUIV.ATOMS 1 206 Ia-3 MODE OF CALC=RELA unit=bohr 12.522270 12.522270 12.522270 90.000000 90.000000 90.000000 ATOM -1: X=0.10143000 Y=0.10143000 Z=0.10143000 MULT= 8 ISPLIT= 4 -1: X=0.89857000 Y=0.89857000 Z=0.89857000 -1: X=0.89857000 Y=0.39857000 Z=0.10143000 -1: X=0.10143000 Y=0.60143000 Z=0.89857000 -1: X=0.10143000 Y=0.89857000 Z=0.39857000 -1: X=0.89857000 Y=0.10143000 Z=0.60143000 -1: X=0.89857000 Y=0.60143000 Z=0.39857000 -1: X=0.10143000 Y=0.39857000 Z=0.60143000 Si NPT= 781 R0=.000100000 RMT= 2.19 Z: 14.00000 LOCAL ROT MATRIX: 0.7071068 0.4082483 0.5773503 -0.7071068 0.4082483 0.5773503 0.0000000-0.8164966 0.5773503