H LATTICE,NONEQUIV.ATOMS 9 176 P63/m MODE OF CALC=RELA unit=bohr 17.922541 17.922541 39.695587 90.000000 90.000000120.000000 ATOM -1: X=0.51704000 Y=0.16167000 Z=0.03502000 MULT=12 ISPLIT= 8 -1: X=0.48296000 Y=0.83833000 Z=0.96498000 -1: X=0.35537000 Y=0.51704000 Z=0.53502000 -1: X=0.64463000 Y=0.48296000 Z=0.46498000 -1: X=0.83833000 Y=0.35537000 Z=0.03502000 -1: X=0.16167000 Y=0.64463000 Z=0.96498000 -1: X=0.48296000 Y=0.83833000 Z=0.53502000 -1: X=0.51704000 Y=0.16167000 Z=0.46498000 -1: X=0.64463000 Y=0.48296000 Z=0.03502000 -1: X=0.35537000 Y=0.51704000 Z=0.96498000 -1: X=0.16167000 Y=0.64463000 Z=0.53502000 -1: X=0.83833000 Y=0.35537000 Z=0.46498000 Mo NPT= 781 R0=.000010000 RMT= 2.37 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=0.49605000 Y=0.31577000 Z=0.14380000 MULT=12 ISPLIT= 8 -2: X=0.50395000 Y=0.68423000 Z=0.85620000 -2: X=0.18028000 Y=0.49605000 Z=0.64380000 -2: X=0.81972000 Y=0.50395000 Z=0.35620000 -2: X=0.68423000 Y=0.18028000 Z=0.14380000 -2: X=0.31577000 Y=0.81972000 Z=0.85620000 -2: X=0.50395000 Y=0.68423000 Z=0.64380000 -2: X=0.49605000 Y=0.31577000 Z=0.35620000 -2: X=0.81972000 Y=0.50395000 Z=0.14380000 -2: X=0.18028000 Y=0.49605000 Z=0.85620000 -2: X=0.31577000 Y=0.81972000 Z=0.64380000 -2: X=0.68423000 Y=0.18028000 Z=0.35620000 Mo NPT= 781 R0=.000010000 RMT= 2.37 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=0.51480000 Y=0.16230000 Z=0.25000000 MULT= 6 ISPLIT= 8 -3: X=0.48520000 Y=0.83770000 Z=0.75000000 -3: X=0.35250000 Y=0.51480000 Z=0.75000000 -3: X=0.64750000 Y=0.48520000 Z=0.25000000 -3: X=0.83770000 Y=0.35250000 Z=0.25000000 -3: X=0.16230000 Y=0.64750000 Z=0.75000000 Mo NPT= 781 R0=.000010000 RMT= 2.37 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=0.33190000 Y=0.29061000 Z=0.04368000 MULT=12 ISPLIT= 8 -4: X=0.66810000 Y=0.70939000 Z=0.95632000 -4: X=0.04129000 Y=0.33190000 Z=0.54368000 -4: X=0.95871000 Y=0.66810000 Z=0.45632000 -4: X=0.70939000 Y=0.04129000 Z=0.04368000 -4: X=0.29061000 Y=0.95871000 Z=0.95632000 -4: X=0.66810000 Y=0.70939000 Z=0.54368000 -4: X=0.33190000 Y=0.29061000 Z=0.45632000 -4: X=0.95871000 Y=0.66810000 Z=0.04368000 -4: X=0.04129000 Y=0.33190000 Z=0.95632000 -4: X=0.29061000 Y=0.95871000 Z=0.54368000 -4: X=0.70939000 Y=0.04129000 Z=0.45632000 Se NPT= 781 R0=.000050000 RMT= 2.37 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 -5: X=0.37042000 Y=0.00102000 Z=0.14243000 MULT=12 ISPLIT= 8 -5: X=0.62958000 Y=0.99898000 Z=0.85757000 -5: X=0.36940000 Y=0.37042000 Z=0.64243000 -5: X=0.63060000 Y=0.62958000 Z=0.35757000 -5: X=0.99898000 Y=0.36940000 Z=0.14243000 -5: X=0.00102000 Y=0.63060000 Z=0.85757000 -5: X=0.62958000 Y=0.99898000 Z=0.64243000 -5: X=0.37042000 Y=0.00102000 Z=0.35757000 -5: X=0.63060000 Y=0.62958000 Z=0.14243000 -5: X=0.36940000 Y=0.37042000 Z=0.85757000 -5: X=0.00102000 Y=0.63060000 Z=0.64243000 -5: X=0.99898000 Y=0.36940000 Z=0.35757000 Se NPT= 781 R0=.000050000 RMT= 2.37 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 -6: X=0.32960000 Y=0.29420000 Z=0.25000000 MULT= 6 ISPLIT= 8 -6: X=0.67040000 Y=0.70580000 Z=0.75000000 -6: X=0.03540000 Y=0.32960000 Z=0.75000000 -6: X=0.96460000 Y=0.67040000 Z=0.25000000 -6: X=0.70580000 Y=0.03540000 Z=0.25000000 -6: X=0.29420000 Y=0.96460000 Z=0.75000000 Se NPT= 781 R0=.000050000 RMT= 2.37 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=0.33333333 Y=0.66666667 Z=0.06052000 MULT= 4 ISPLIT= 4 -7: X=0.66666667 Y=0.33333333 Z=0.93948000 -7: X=0.66666666 Y=0.33333333 Z=0.56052000 -7: X=0.33333334 Y=0.66666667 Z=0.43948000 Se NPT= 781 R0=.000050000 RMT= 2.37 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 -8: X=0.00000000 Y=0.00000000 Z=0.13907000 MULT= 4 ISPLIT= 4 -8: X=0.00000000 Y=0.00000000 Z=0.86093000 -8: X=0.00000000 Y=0.00000000 Z=0.63907000 -8: X=0.00000000 Y=0.00000000 Z=0.36093000 Rb NPT= 781 R0=.000010000 RMT= 2.50000 Z: 37.00000 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 Rb NPT= 781 R0=.000010000 RMT= 2.50000 Z: 37.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000