CXY LATTICE,NONEQUIV.ATOMS 2 67 Cmma MODE OF CALC=RELA unit=bohr 9.380601 9.756656 8.290229 90.000000 90.000000 90.000000 ATOM -1: X=0.00000000 Y=0.08550000 Z=0.15570000 MULT= 4 ISPLIT= 8 -1: X=0.00000000 Y=0.91450000 Z=0.84430000 -1: X=0.00000000 Y=0.58550000 Z=0.84430000 -1: X=0.00000000 Y=0.41450000 Z=0.15570000 C NPT= 781 R0=.000100000 RMT= 1.40 Z: 6.00000 LOCAL ROT MATRIX: 0.0000000 0.0000000 1.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 ATOM -2: X=0.25000000 Y=0.00000000 Z=0.33010000 MULT= 4 ISPLIT= 8 -2: X=0.75000000 Y=0.00000000 Z=0.66990000 -2: X=0.75000000 Y=0.00000000 Z=0.33010000 -2: X=0.25000000 Y=0.00000000 Z=0.66990000 C NPT= 781 R0=.000100000 RMT= 1.40 Z: 6.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000