P LATTICE,NONEQUIV.ATOMS 2 50 Pban MODE OF CALC=RELA unit=bohr 7.649611 9.231312 12.273771 90.000000 90.000000 90.000000 ATOM -1: X=0.20400000 Y=0.61480000 Z=0.25280000 MULT= 8 ISPLIT= 8 -1: X=0.79600000 Y=0.38520000 Z=0.74720000 -1: X=0.70400000 Y=0.11480000 Z=0.74720000 -1: X=0.29600000 Y=0.88520000 Z=0.25280000 -1: X=0.79600000 Y=0.11480000 Z=0.25280000 -1: X=0.20400000 Y=0.88520000 Z=0.74720000 -1: X=0.29600000 Y=0.61480000 Z=0.74720000 -1: X=0.70400000 Y=0.38520000 Z=0.25280000 C NPT= 781 R0=.000100000 RMT= 1.29 Z: 6.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -2: X=0.08790000 Y=0.08470000 Z=0.14170000 MULT= 8 ISPLIT= 8 -2: X=0.91210000 Y=0.91530000 Z=0.85830000 -2: X=0.58790000 Y=0.58470000 Z=0.85830000 -2: X=0.41210000 Y=0.41530000 Z=0.14170000 -2: X=0.91210000 Y=0.58470000 Z=0.14170000 -2: X=0.08790000 Y=0.41530000 Z=0.85830000 -2: X=0.41210000 Y=0.08470000 Z=0.85830000 -2: X=0.58790000 Y=0.91530000 Z=0.14170000 C NPT= 781 R0=.000100000 RMT= 1.29 Z: 6.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000