CXY LATTICE,NONEQUIV.ATOMS 1 64 Cmca MODE OF CALC=RELA unit=bohr 13.568612 8.900988 18.538780 90.000000 90.000000 90.000000 ATOM -1: X=0.00000000 Y=0.15324000 Z=0.11716000 MULT= 4 ISPLIT= 8 -1: X=0.00000000 Y=0.84676000 Z=0.88284000 -1: X=0.00000000 Y=0.65324000 Z=0.38284000 -1: X=0.00000000 Y=0.34676000 Z=0.61716000 I NPT= 781 R0=.000010000 RMT= 2.50000 Z: 53.00000 LOCAL ROT MATRIX: 0.0000000 0.0000000 1.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000