P LATTICE,NONEQUIV.ATOMS 18 4 P21 MODE OF CALC=RELA unit=bohr 23.262529 21.306662 16.286605 90.000000 90.000000105.469000 ATOM -1: X=0.28245000 Y=0.63345000 Z=0.41830000 MULT= 2 ISPLIT=15 -1: X=0.71755000 Y=0.36655000 Z=0.91830000 Re NPT= 781 R0=.000005000 RMT= 2.00000 Z: 75.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -2: X=0.78843000 Y=0.22199000 Z=0.14021000 MULT= 2 ISPLIT=15 -2: X=0.21157000 Y=0.77801000 Z=0.64021000 Re NPT= 781 R0=.000005000 RMT= 2.00000 Z: 75.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -3: X=0.45440000 Y=0.61170000 Z=0.23580000 MULT= 2 ISPLIT=15 -3: X=0.54560000 Y=0.38830000 Z=0.73580000 Te NPT= 781 R0=.000010000 RMT= 2.00000 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 -4: X=0.08130000 Y=0.56440000 Z=0.54430000 MULT= 2 ISPLIT=15 -4: X=0.91870000 Y=0.43560000 Z=0.04430000 Te NPT= 781 R0=.000010000 RMT= 2.00000 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 -5: X=0.64940000 Y=0.36210000 Z=0.22070000 MULT= 2 ISPLIT=15 -5: X=0.35060000 Y=0.63790000 Z=0.72070000 Te NPT= 781 R0=.000010000 RMT= 2.00000 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 -6: X=0.57470000 Y=0.16520000 Z=0.03600000 MULT= 2 ISPLIT=15 -6: X=0.42530000 Y=0.83480000 Z=0.53600000 Te NPT= 781 R0=.000010000 RMT= 2.00000 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 -7: X=0.18880000 Y=0.81130000 Z=0.34270000 MULT= 2 ISPLIT=15 -7: X=0.81120000 Y=0.18870000 Z=0.84270000 Te NPT= 781 R0=.000010000 RMT= 2.00000 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 -8: X=0.92220000 Y=0.06850000 Z=0.18560000 MULT= 2 ISPLIT=15 -8: X=0.07780000 Y=0.93150000 Z=0.68560000 Te NPT= 781 R0=.000010000 RMT= 2.00000 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 -9: X=0.49250000 Y=0.20160000 Z=0.56290000 MULT= 2 ISPLIT=15 -9: X=0.50750000 Y=0.79840000 Z=0.06290000 Br NPT= 781 R0=.000050000 RMT= 2.00000 Z: 35.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -10: X=0.62860000 Y=0.66770000 Z=0.40770000 MULT= 2 ISPLIT=15 -10: X=0.37140000 Y=0.33230000 Z=0.90770000 Br NPT= 781 R0=.000050000 RMT= 2.00000 Z: 35.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -11: X=0.21810000 Y=0.55120000 Z=0.14060000 MULT= 2 ISPLIT=15 -11: X=0.78190000 Y=0.44880000 Z=0.64060000 Br NPT= 781 R0=.000050000 RMT= 2.00000 Z: 35.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -12: X=0.10540000 Y=0.40440000 Z=0.75130000 MULT= 2 ISPLIT=15 -12: X=0.89460000 Y=0.59560000 Z=0.25130000 Br NPT= 781 R0=.000050000 RMT= 2.00000 Z: 35.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -13: X=0.35040000 Y=0.00780000 Z=0.26260000 MULT= 2 ISPLIT=15 -13: X=0.64960000 Y=0.99220000 Z=0.76260000 Br NPT= 781 R0=.000050000 RMT= 2.00000 Z: 35.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -14: X=0.69720000 Y=0.03480000 Z=0.32250000 MULT= 2 ISPLIT=15 -14: X=0.30280000 Y=0.96520000 Z=0.82250000 Br NPT= 781 R0=.000050000 RMT= 2.00000 Z: 35.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -15: X=0.14340000 Y=0.11470000 Z=0.50930000 MULT= 2 ISPLIT=15 -15: X=0.85660000 Y=0.88530000 Z=0.00930000 Br NPT= 781 R0=.000050000 RMT= 2.00000 Z: 35.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -16: X=0.10360000 Y=0.16380000 Z=0.04250000 MULT= 2 ISPLIT=15 -16: X=0.89640000 Y=0.83620000 Z=0.54250000 Br NPT= 781 R0=.000050000 RMT= 2.00000 Z: 35.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -17: X=0.31730000 Y=0.41400000 Z=0.43300000 MULT= 2 ISPLIT=15 -17: X=0.68270000 Y=0.58600000 Z=0.93300000 Br NPT= 781 R0=.000050000 RMT= 2.00000 Z: 35.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -18: X=0.91830000 Y=0.27850000 Z=0.38380000 MULT= 2 ISPLIT=15 -18: X=0.08170000 Y=0.72150000 Z=0.88380000 Br NPT= 781 R0=.000050000 RMT= 2.00000 Z: 35.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000