B LATTICE,NONEQUIV.ATOMS 1 140 I4/mcm MODE OF CALC=RELA unit=bohr 13.148714 13.148714 7.481426 90.000000 90.000000 90.000000 ATOM -1: X=0.14600000 Y=0.64600000 Z=0.00000000 MULT= 4 ISPLIT= 8 -1: X=0.85400000 Y=0.35400000 Z=0.00000000 -1: X=0.35400000 Y=0.14600000 Z=0.00000000 -1: X=0.64600000 Y=0.85400000 Z=0.00000000 Sr NPT= 781 R0=.000010000 RMT= 2.50000 Z: 38.00000 LOCAL ROT MATRIX: 0.0000000-0.7071068 0.7071068 0.0000000 0.7071068 0.7071068 -1.0000000 0.0000000 0.0000000