B LATTICE,NONEQUIV.ATOMS 1 71 Immm MODE OF CALC=RELA unit=bohr 4.535343 4.762110 8.069131 90.000000 90.000000 90.000000 ATOM -1: X=0.00000000 Y=0.00000000 Z=0.00000000 MULT= 1 ISPLIT= 8 Br NPT= 781 R0=.000050000 RMT= 2.25 Z: 35.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000