H LATTICE,NONEQUIV.ATOMS 14 147 P-3 MODE OF CALC=RELA unit=bohr 28.194714 28.194714 27.261189 90.000000 90.000000120.000000 ATOM -1: X=0.52147000 Y=0.15897000 Z=0.18270000 MULT= 6 ISPLIT= 8 -1: X=0.47853000 Y=0.84103000 Z=0.81730000 -1: X=0.84103000 Y=0.36250000 Z=0.18270000 -1: X=0.15897000 Y=0.63750000 Z=0.81730000 -1: X=0.63750000 Y=0.47853000 Z=0.18270000 -1: X=0.36250000 Y=0.52147000 Z=0.81730000 Sb NPT= 781 R0=.000010000 RMT= 2.50000 Z: 51.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -2: X=0.03316000 Y=0.48275000 Z=0.26668000 MULT= 6 ISPLIT= 8 -2: X=0.96684000 Y=0.51725000 Z=0.73332000 -2: X=0.51725000 Y=0.55041000 Z=0.26668000 -2: X=0.48275000 Y=0.44959000 Z=0.73332000 -2: X=0.44959000 Y=0.96684000 Z=0.26668000 -2: X=0.55041000 Y=0.03316000 Z=0.73332000 Sn NPT= 781 R0=.000010000 RMT= 2.50000 Z: 50.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -3: X=0.16008000 Y=0.44054000 Z=0.15435000 MULT= 6 ISPLIT= 8 -3: X=0.83992000 Y=0.55946000 Z=0.84565000 -3: X=0.55946000 Y=0.71954000 Z=0.15435000 -3: X=0.44054000 Y=0.28046000 Z=0.84565000 -3: X=0.28046000 Y=0.83992000 Z=0.15435000 -3: X=0.71954000 Y=0.16008000 Z=0.84565000 Sb NPT= 781 R0=.000010000 RMT= 2.50000 Z: 51.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -4: X=0.00383000 Y=0.36167000 Z=0.42125000 MULT= 6 ISPLIT= 8 -4: X=0.99617000 Y=0.63833000 Z=0.57875000 -4: X=0.63833000 Y=0.64216000 Z=0.42125000 -4: X=0.36167000 Y=0.35784000 Z=0.57875000 -4: X=0.35784000 Y=0.99617000 Z=0.42125000 -4: X=0.64216000 Y=0.00383000 Z=0.57875000 Sb NPT= 781 R0=.000010000 RMT= 2.50000 Z: 51.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -5: X=0.22604000 Y=0.05190000 Z=0.33698000 MULT= 6 ISPLIT= 8 -5: X=0.77396000 Y=0.94810000 Z=0.66302000 -5: X=0.94810000 Y=0.17414000 Z=0.33698000 -5: X=0.05190000 Y=0.82586000 Z=0.66302000 -5: X=0.82586000 Y=0.77396000 Z=0.33698000 -5: X=0.17414000 Y=0.22604000 Z=0.66302000 Sb NPT= 781 R0=.000010000 RMT= 2.50000 Z: 51.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -6: X=0.33909000 Y=0.16191000 Z=0.17241000 MULT= 6 ISPLIT= 8 -6: X=0.66091000 Y=0.83809000 Z=0.82759000 -6: X=0.83809000 Y=0.17718000 Z=0.17241000 -6: X=0.16191000 Y=0.82282000 Z=0.82759000 -6: X=0.82282000 Y=0.66091000 Z=0.17241000 -6: X=0.17718000 Y=0.33909000 Z=0.82759000 Sb NPT= 781 R0=.000010000 RMT= 2.50000 Z: 51.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -7: X=0.05061000 Y=0.22544000 Z=0.15498000 MULT= 6 ISPLIT= 8 -7: X=0.94939000 Y=0.77456000 Z=0.84502000 -7: X=0.77456000 Y=0.82517000 Z=0.15498000 -7: X=0.22544000 Y=0.17483000 Z=0.84502000 -7: X=0.17483000 Y=0.94939000 Z=0.15498000 -7: X=0.82517000 Y=0.05061000 Z=0.84502000 Sb NPT= 781 R0=.000010000 RMT= 2.50000 Z: 51.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -8: X=0.33333333 Y=0.66666667 Z=0.00681000 MULT= 2 ISPLIT= 4 -8: X=0.66666667 Y=0.33333333 Z=0.99319000 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=0.35733000 Y=0.38705000 Z=0.04794000 MULT= 6 ISPLIT= 8 -9: X=0.64267000 Y=0.61295000 Z=0.95206000 -9: X=0.61295000 Y=0.97028000 Z=0.04794000 -9: X=0.38705000 Y=0.02972000 Z=0.95206000 -9: X=0.02972000 Y=0.64267000 Z=0.04794000 -9: X=0.97028000 Y=0.35733000 Z=0.95206000 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 -10: X=0.23833000 Y=0.32760000 Z=0.35165000 MULT= 6 ISPLIT= 8 -10: X=0.76167000 Y=0.67240000 Z=0.64835000 -10: X=0.67240000 Y=0.91073000 Z=0.35165000 -10: X=0.32760000 Y=0.08927000 Z=0.64835000 -10: X=0.08927000 Y=0.76167000 Z=0.35165000 -10: X=0.91073000 Y=0.23833000 Z=0.64835000 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 -11: X=0.50056000 Y=0.30041000 Z=0.39284000 MULT= 6 ISPLIT= 8 -11: X=0.49944000 Y=0.69959000 Z=0.60716000 -11: X=0.69959000 Y=0.20015000 Z=0.39284000 -11: X=0.30041000 Y=0.79985000 Z=0.60716000 -11: X=0.79985000 Y=0.49944000 Z=0.39284000 -11: X=0.20015000 Y=0.50056000 Z=0.60716000 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 -12: X=0.00000000 Y=0.00000000 Z=0.50000000 MULT= 1 ISPLIT= 4 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 -13: X=0.00000000 Y=0.00000000 Z=0.00000000 MULT= 1 ISPLIT= 4 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 -14: X=0.33333333 Y=0.66666667 Z=0.31210000 MULT= 2 ISPLIT= 4 -14: X=0.66666667 Y=0.33333333 Z=0.68790000 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