CXY LATTICE,NONEQUIV.ATOMS 1 64 Cmca MODE OF CALC=RELA unit=bohr 12.711243 8.777967 16.444964 90.000000 90.000000 90.000000 ATOM -1: X=0.00000000 Y=0.13490000 Z=0.10990000 MULT= 4 ISPLIT= 8 -1: X=0.00000000 Y=0.86510000 Z=0.89010000 -1: X=0.00000000 Y=0.63490000 Z=0.39010000 -1: X=0.00000000 Y=0.36510000 Z=0.60990000 Br NPT= 781 R0=.000050000 RMT= 2.15 Z: 35.00000 LOCAL ROT MATRIX: 0.0000000 0.0000000 1.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000