P LATTICE,NONEQUIV.ATOMS 6 2 P-1 MODE OF CALC=RELA unit=bohr 8.418730 8.426289 8.431958119.890000 99.190000100.200000 ATOM -1: X=0.18960000 Y=0.39460000 Z=0.23190000 MULT= 2 ISPLIT= 8 -1: X=0.81040000 Y=0.60540000 Z=0.76810000 B NPT= 781 R0=.000100000 RMT= 1.47 Z: 5.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -2: X=0.68510000 Y=0.21650000 Z=0.38550000 MULT= 2 ISPLIT= 8 -2: X=0.31490000 Y=0.78350000 Z=0.61450000 C NPT= 781 R0=.000100000 RMT= 1.43 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 -3: X=0.31670000 Y=0.09640000 Z=0.27190000 MULT= 2 ISPLIT= 8 -3: X=0.68330000 Y=0.90360000 Z=0.72810000 C NPT= 781 R0=.000100000 RMT= 1.43 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 -4: X=0.79940000 Y=0.26930000 Z=0.10140000 MULT= 2 ISPLIT= 8 -4: X=0.20060000 Y=0.73070000 Z=0.89860000 C NPT= 781 R0=.000100000 RMT= 1.43 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 -5: X=0.68290000 Y=0.56000000 Z=0.07520000 MULT= 2 ISPLIT= 8 -5: X=0.31710000 Y=0.44000000 Z=0.92480000 C NPT= 781 R0=.000100000 RMT= 1.43 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 -6: X=0.18820000 Y=0.06380000 Z=0.56320000 MULT= 2 ISPLIT= 8 -6: X=0.81180000 Y=0.93620000 Z=0.43680000 C NPT= 781 R0=.000100000 RMT= 1.43 Z: 6.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000