H LATTICE,NONEQUIV.ATOMS 9 176 P63/m MODE OF CALC=RELA unit=bohr 19.263868 19.263868 40.859658 90.000000 90.000000120.000000 ATOM -1: X=0.52680000 Y=0.17360000 Z=0.03750000 MULT=12 ISPLIT= 8 -1: X=0.47320000 Y=0.82640000 Z=0.96250000 -1: X=0.35320000 Y=0.52680000 Z=0.53750000 -1: X=0.64680000 Y=0.47320000 Z=0.46250000 -1: X=0.82640000 Y=0.35320000 Z=0.03750000 -1: X=0.17360000 Y=0.64680000 Z=0.96250000 -1: X=0.47320000 Y=0.82640000 Z=0.53750000 -1: X=0.52680000 Y=0.17360000 Z=0.46250000 -1: X=0.64680000 Y=0.47320000 Z=0.03750000 -1: X=0.35320000 Y=0.52680000 Z=0.96250000 -1: X=0.17360000 Y=0.64680000 Z=0.53750000 -1: X=0.82640000 Y=0.35320000 Z=0.46250000 Mo NPT= 781 R0=.000010000 RMT= 2.49 Z: 42.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -2: X=0.50760000 Y=0.31800000 Z=0.14360000 MULT=12 ISPLIT= 8 -2: X=0.49240000 Y=0.68200000 Z=0.85640000 -2: X=0.18960000 Y=0.50760000 Z=0.64360000 -2: X=0.81040000 Y=0.49240000 Z=0.35640000 -2: X=0.68200000 Y=0.18960000 Z=0.14360000 -2: X=0.31800000 Y=0.81040000 Z=0.85640000 -2: X=0.49240000 Y=0.68200000 Z=0.64360000 -2: X=0.50760000 Y=0.31800000 Z=0.35640000 -2: X=0.81040000 Y=0.49240000 Z=0.14360000 -2: X=0.18960000 Y=0.50760000 Z=0.85640000 -2: X=0.31800000 Y=0.81040000 Z=0.64360000 -2: X=0.68200000 Y=0.18960000 Z=0.35640000 Mo NPT= 781 R0=.000010000 RMT= 2.49 Z: 42.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -3: X=0.52560000 Y=0.17500000 Z=0.25000000 MULT= 6 ISPLIT= 8 -3: X=0.47440000 Y=0.82500000 Z=0.75000000 -3: X=0.35060000 Y=0.52560000 Z=0.75000000 -3: X=0.64940000 Y=0.47440000 Z=0.25000000 -3: X=0.82500000 Y=0.35060000 Z=0.25000000 -3: X=0.17500000 Y=0.64940000 Z=0.75000000 Mo NPT= 781 R0=.000010000 RMT= 2.49 Z: 42.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -4: X=0.33200000 Y=0.29530000 Z=0.04306000 MULT=12 ISPLIT= 8 -4: X=0.66800000 Y=0.70470000 Z=0.95694000 -4: X=0.03670000 Y=0.33200000 Z=0.54306000 -4: X=0.96330000 Y=0.66800000 Z=0.45694000 -4: X=0.70470000 Y=0.03670000 Z=0.04306000 -4: X=0.29530000 Y=0.96330000 Z=0.95694000 -4: X=0.66800000 Y=0.70470000 Z=0.54306000 -4: X=0.33200000 Y=0.29530000 Z=0.45694000 -4: X=0.96330000 Y=0.66800000 Z=0.04306000 -4: X=0.03670000 Y=0.33200000 Z=0.95694000 -4: X=0.29530000 Y=0.96330000 Z=0.54306000 -4: X=0.70470000 Y=0.03670000 Z=0.45694000 Te NPT= 781 R0=.000010000 RMT= 2.50000 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=0.37050000 Y=0.00240000 Z=0.14303000 MULT=12 ISPLIT= 8 -5: X=0.62950000 Y=0.99760000 Z=0.85697000 -5: X=0.36810000 Y=0.37050000 Z=0.64303000 -5: X=0.63190000 Y=0.62950000 Z=0.35697000 -5: X=0.99760000 Y=0.36810000 Z=0.14303000 -5: X=0.00240000 Y=0.63190000 Z=0.85697000 -5: X=0.62950000 Y=0.99760000 Z=0.64303000 -5: X=0.37050000 Y=0.00240000 Z=0.35697000 -5: X=0.63190000 Y=0.62950000 Z=0.14303000 -5: X=0.36810000 Y=0.37050000 Z=0.85697000 -5: X=0.00240000 Y=0.63190000 Z=0.64303000 -5: X=0.99760000 Y=0.36810000 Z=0.35697000 Te NPT= 781 R0=.000010000 RMT= 2.50000 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=0.33020000 Y=0.29350000 Z=0.25000000 MULT= 6 ISPLIT= 8 -6: X=0.66980000 Y=0.70650000 Z=0.75000000 -6: X=0.03670000 Y=0.33020000 Z=0.75000000 -6: X=0.96330000 Y=0.66980000 Z=0.25000000 -6: X=0.70650000 Y=0.03670000 Z=0.25000000 -6: X=0.29350000 Y=0.96330000 Z=0.75000000 Te NPT= 781 R0=.000010000 RMT= 2.50000 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=0.33333333 Y=0.66666667 Z=0.06640000 MULT= 4 ISPLIT= 4 -7: X=0.66666667 Y=0.33333333 Z=0.93360000 -7: X=0.66666666 Y=0.33333333 Z=0.56640000 -7: X=0.33333334 Y=0.66666667 Z=0.43360000 Te NPT= 781 R0=.000010000 RMT= 2.50000 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=0.00000000 Y=0.00000000 Z=0.14060000 MULT= 4 ISPLIT= 4 -8: X=0.00000000 Y=0.00000000 Z=0.85940000 -8: X=0.00000000 Y=0.00000000 Z=0.64060000 -8: X=0.00000000 Y=0.00000000 Z=0.35940000 Cs NPT= 781 R0=.000010000 RMT= 2.50000 Z: 55.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -9: X=0.33333333 Y=0.66666667 Z=0.25000000 MULT= 2 ISPLIT= 4 -9: X=0.66666667 Y=0.33333333 Z=0.75000000 Cs NPT= 781 R0=.000010000 RMT= 2.50000 Z: 55.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000