P LATTICE,NONEQUIV.ATOMS 6 4 P21 MODE OF CALC=RELA unit=bohr 14.671834 9.329578 12.748092 90.000000 90.000000106.130000 ATOM -1: X=0.18260000 Y=0.06760000 Z=0.10000000 MULT= 2 ISPLIT= 8 -1: X=0.81740000 Y=0.93240000 Z=0.60000000 Te NPT= 781 R0=.000010000 RMT= 1.87 Z: 52.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -2: X=0.71200000 Y=0.36900000 Z=0.08600000 MULT= 2 ISPLIT= 8 -2: X=0.28800000 Y=0.63100000 Z=0.58600000 K NPT= 781 R0=.000050000 RMT= 2.50000 Z: 19.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -3: X=0.20400000 Y=0.05800000 Z=0.82000000 MULT= 2 ISPLIT= 8 -3: X=0.79600000 Y=0.94200000 Z=0.32000000 F NPT= 781 R0=.000100000 RMT= 1.69 Z: 9.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -4: X=0.06400000 Y=0.68200000 Z=0.18200000 MULT= 2 ISPLIT= 8 -4: X=0.93600000 Y=0.31800000 Z=0.68200000 F NPT= 781 R0=.000100000 RMT= 1.69 Z: 9.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -5: X=0.37200000 Y=0.42500000 Z=0.03500000 MULT= 2 ISPLIT= 8 -5: X=0.62800000 Y=0.57500000 Z=0.53500000 F NPT= 781 R0=.000100000 RMT= 1.69 Z: 9.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -6: X=0.61000000 Y=0.05300000 Z=0.64400000 MULT= 2 ISPLIT= 8 -6: X=0.39000000 Y=0.94700000 Z=0.14400000 O NPT= 781 R0=.000100000 RMT= 1.64 Z: 8.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000