P LATTICE,NONEQUIV.ATOMS 16 4 P21 MODE OF CALC=RELA unit=bohr 21.086320 15.851968 10.289937 90.000000 90.000000109.372000 ATOM -1: X=0.29896000 Y=0.68474000 Z=0.08360000 MULT= 2 ISPLIT= 8 -1: X=0.70104000 Y=0.31526000 Z=0.58360000 Hg NPT= 781 R0=.000005000 RMT= 2.08 Z: 80.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -2: X=0.11571000 Y=0.99038000 Z=0.09973000 MULT= 2 ISPLIT= 8 -2: X=0.88429000 Y=0.00962000 Z=0.59973000 Hg NPT= 781 R0=.000005000 RMT= 2.08 Z: 80.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -3: X=0.37101000 Y=0.00536000 Z=0.58527000 MULT= 2 ISPLIT= 8 -3: X=0.62899000 Y=0.99464000 Z=0.08527000 Hg NPT= 781 R0=.000005000 RMT= 2.08 Z: 80.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -4: X=0.05662000 Y=0.70329000 Z=0.60530000 MULT= 2 ISPLIT= 8 -4: X=0.94338000 Y=0.29671000 Z=0.10530000 Te NPT= 781 R0=.000010000 RMT= 1.85 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=0.44799000 Y=0.27463000 Z=0.06650000 MULT= 2 ISPLIT= 8 -5: X=0.55201000 Y=0.72537000 Z=0.56650000 Te NPT= 781 R0=.000010000 RMT= 1.85 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=0.21672000 Y=0.35466000 Z=0.58450000 MULT= 2 ISPLIT= 8 -6: X=0.78328000 Y=0.64534000 Z=0.08450000 Se NPT= 781 R0=.000050000 RMT= 1.61 Z: 34.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -7: X=0.51470000 Y=0.14800000 Z=0.27500000 MULT= 2 ISPLIT= 8 -7: X=0.48530000 Y=0.85200000 Z=0.77500000 O NPT= 781 R0=.000100000 RMT= 1.45 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 -8: X=0.98900000 Y=0.11980000 Z=0.23200000 MULT= 2 ISPLIT= 8 -8: X=0.01100000 Y=0.88020000 Z=0.73200000 O NPT= 781 R0=.000100000 RMT= 1.45 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 -9: X=0.09820000 Y=0.24850000 Z=0.75800000 MULT= 2 ISPLIT= 8 -9: X=0.90180000 Y=0.75150000 Z=0.25800000 O NPT= 781 R0=.000100000 RMT= 1.45 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 -10: X=0.19040000 Y=0.84290000 Z=0.40600000 MULT= 2 ISPLIT= 8 -10: X=0.80960000 Y=0.15710000 Z=0.90600000 O NPT= 781 R0=.000100000 RMT= 1.45 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 -11: X=0.31470000 Y=0.08700000 Z=0.95100000 MULT= 2 ISPLIT= 8 -11: X=0.68530000 Y=0.91300000 Z=0.45100000 O NPT= 781 R0=.000100000 RMT= 1.45 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 -12: X=0.27410000 Y=0.23050000 Z=0.41500000 MULT= 2 ISPLIT= 8 -12: X=0.72590000 Y=0.76950000 Z=0.91500000 O NPT= 781 R0=.000100000 RMT= 1.45 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 -13: X=0.66650000 Y=0.52540000 Z=0.25500000 MULT= 2 ISPLIT= 8 -13: X=0.33350000 Y=0.47460000 Z=0.75500000 O NPT= 781 R0=.000100000 RMT= 1.45 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 -14: X=0.17060000 Y=0.47460000 Z=0.38900000 MULT= 2 ISPLIT= 8 -14: X=0.82940000 Y=0.52540000 Z=0.88900000 O NPT= 781 R0=.000100000 RMT= 1.45 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 -15: X=0.45780000 Y=0.75300000 Z=0.29000000 MULT= 2 ISPLIT= 8 -15: X=0.54220000 Y=0.24700000 Z=0.79000000 O NPT= 781 R0=.000100000 RMT= 1.45 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 -16: X=0.85550000 Y=0.30000000 Z=0.38800000 MULT= 2 ISPLIT= 8 -16: X=0.14450000 Y=0.70000000 Z=0.88800000 O NPT= 781 R0=.000100000 RMT= 1.45 Z: 8.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000