B LATTICE,NONEQUIV.ATOMS 1 214 I4132 MODE OF CALC=RELA unit=bohr 7.778113 7.778113 7.778113 90.000000 90.000000 90.000000 ATOM -1: X=0.12500000 Y=0.12500000 Z=0.12500000 MULT= 4 ISPLIT= 4 -1: X=0.12500000 Y=0.87500000 Z=0.37500000 -1: X=0.87500000 Y=0.37500000 Z=0.12500000 -1: X=0.37500000 Y=0.12500000 Z=0.87500000 C NPT= 781 R0=.000100000 RMT= 1.37 Z: 6.00000 LOCAL ROT MATRIX: 0.4082483-0.7071068 0.5773503 0.4082483 0.7071068 0.5773503 -0.8164966 0.0000000 0.5773503