H LATTICE,NONEQUIV.ATOMS 7 150 P321 MODE OF CALC=RELA unit=bohr 15.987083 15.987083 9.837914 90.000000 90.000000120.000000 ATOM -1: X=0.00000000 Y=0.00000000 Z=0.00000000 MULT= 1 ISPLIT= 4 Te NPT= 781 R0=.000010000 RMT= 1.94 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=0.33333333 Y=0.66666667 Z=0.52940000 MULT= 2 ISPLIT= 4 -2: X=0.66666667 Y=0.33333333 Z=0.47060000 As NPT= 781 R0=.000050000 RMT= 1.49 Z: 33.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -3: X=0.59472000 Y=0.00000000 Z=0.00000000 MULT= 3 ISPLIT= 8 -3: X=0.00000000 Y=0.59472000 Z=0.00000000 -3: X=0.40528000 Y=0.40528000 Z=0.00000000 Pb NPT= 781 R0=.000005000 RMT= 2.48 Z: 82.00000 LOCAL ROT MATRIX: 0.0000000-0.5000000 0.8660254 0.0000000-0.8660254-0.5000000 1.0000000 0.0000000 0.0000000 ATOM -4: X=0.24660000 Y=0.00000000 Z=0.50000000 MULT= 3 ISPLIT= 8 -4: X=0.00000000 Y=0.24660000 Z=0.50000000 -4: X=0.75340000 Y=0.75340000 Z=0.50000000 Zn NPT= 781 R0=.000050000 RMT= 1.92 Z: 30.00000 LOCAL ROT MATRIX: 0.0000000-0.5000000 0.8660254 0.0000000-0.8660254-0.5000000 1.0000000 0.0000000 0.0000000 ATOM -5: X=0.12200000 Y=0.21200000 Z=0.21700000 MULT= 6 ISPLIT= 8 -5: X=0.78800000 Y=0.91000000 Z=0.21700000 -5: X=0.21200000 Y=0.12200000 Z=0.78300000 -5: X=0.09000000 Y=0.87800000 Z=0.21700000 -5: X=0.87800000 Y=0.09000000 Z=0.78300000 -5: X=0.91000000 Y=0.78800000 Z=0.78300000 O NPT= 781 R0=.000100000 RMT= 1.35 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 -6: X=0.46700000 Y=0.20000000 Z=0.33900000 MULT= 6 ISPLIT= 8 -6: X=0.80000000 Y=0.26700000 Z=0.33900000 -6: X=0.20000000 Y=0.46700000 Z=0.66100000 -6: X=0.73300000 Y=0.53300000 Z=0.33900000 -6: X=0.53300000 Y=0.73300000 Z=0.66100000 -6: X=0.26700000 Y=0.80000000 Z=0.66100000 O NPT= 781 R0=.000100000 RMT= 1.35 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 -7: X=0.33333333 Y=0.66666667 Z=0.23900000 MULT= 2 ISPLIT= 4 -7: X=0.66666667 Y=0.33333333 Z=0.76100000 O NPT= 781 R0=.000100000 RMT= 1.35 Z: 8.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000