P LATTICE,NONEQUIV.ATOMS 8 4 P21 MODE OF CALC=RELA unit=bohr 10.418060 10.028777 15.663940 90.000000 90.000000 96.220000 ATOM -1: X=0.64550000 Y=0.48860000 Z=0.14640000 MULT= 2 ISPLIT= 8 -1: X=0.35450000 Y=0.51140000 Z=0.64640000 Te NPT= 781 R0=.000010000 RMT= 1.90 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=0.95820000 Y=0.12500000 Z=0.40810000 MULT= 2 ISPLIT= 8 -2: X=0.04180000 Y=0.87500000 Z=0.90810000 Te NPT= 781 R0=.000010000 RMT= 1.90 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 -3: X=0.04600000 Y=0.30100000 Z=0.62100000 MULT= 2 ISPLIT= 8 -3: X=0.95400000 Y=0.69900000 Z=0.12100000 O NPT= 781 R0=.000100000 RMT= 1.65 Z: 8.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -4: X=0.77800000 Y=0.40300000 Z=0.34800000 MULT= 2 ISPLIT= 8 -4: X=0.22200000 Y=0.59700000 Z=0.84800000 O NPT= 781 R0=.000100000 RMT= 1.65 Z: 8.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -5: X=0.83700000 Y=0.18700000 Z=0.07100000 MULT= 2 ISPLIT= 8 -5: X=0.16300000 Y=0.81300000 Z=0.57100000 F NPT= 781 R0=.000100000 RMT= 1.72 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=0.28300000 Y=0.35000000 Z=0.31600000 MULT= 2 ISPLIT= 8 -6: X=0.71700000 Y=0.65000000 Z=0.81600000 F NPT= 781 R0=.000100000 RMT= 1.72 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 -7: X=0.45700000 Y=0.22100000 Z=0.75700000 MULT= 2 ISPLIT= 8 -7: X=0.54300000 Y=0.77900000 Z=0.25700000 F NPT= 781 R0=.000100000 RMT= 1.72 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 -8: X=0.68800000 Y=0.00700000 Z=0.56100000 MULT= 2 ISPLIT= 8 -8: X=0.31200000 Y=0.99300000 Z=0.06100000 F NPT= 781 R0=.000100000 RMT= 1.72 Z: 9.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000