P LATTICE,NONEQUIV.ATOMS 14 19 P212121 MODE OF CALC=RELA unit=bohr 11.340247 12.407942 43.040402 90.000000 90.000000 90.000000 ATOM -1: X=0.00750000 Y=0.00960000 Z=0.38577000 MULT= 4 ISPLIT= 8 -1: X=0.49250000 Y=0.99040000 Z=0.88577000 -1: X=0.50750000 Y=0.49040000 Z=0.61423000 -1: X=0.99250000 Y=0.50960000 Z=0.11423000 Sb NPT= 781 R0=.000010000 RMT= 1.91 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=0.46840000 Y=0.04670000 Z=0.14206000 MULT= 4 ISPLIT= 8 -2: X=0.03160000 Y=0.95330000 Z=0.64206000 -2: X=0.96840000 Y=0.45330000 Z=0.85794000 -2: X=0.53160000 Y=0.54670000 Z=0.35794000 Sb NPT= 781 R0=.000010000 RMT= 1.91 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 -3: X=0.47670000 Y=0.00510000 Z=0.50395000 MULT= 4 ISPLIT= 8 -3: X=0.02330000 Y=0.99490000 Z=0.00395000 -3: X=0.97670000 Y=0.49490000 Z=0.49605000 -3: X=0.52330000 Y=0.50510000 Z=0.99605000 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 -4: X=0.24700000 Y=0.19800000 Z=0.40200000 MULT= 4 ISPLIT= 8 -4: X=0.25300000 Y=0.80200000 Z=0.90200000 -4: X=0.74700000 Y=0.30200000 Z=0.59800000 -4: X=0.75300000 Y=0.69800000 Z=0.09800000 F NPT= 781 R0=.000100000 RMT= 1.72 Z: 9.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -5: X=0.08000000 Y=0.57100000 Z=0.03080000 MULT= 4 ISPLIT= 8 -5: X=0.42000000 Y=0.42900000 Z=0.53080000 -5: X=0.58000000 Y=0.92900000 Z=0.96920000 -5: X=0.92000000 Y=0.07100000 Z=0.46920000 F NPT= 781 R0=.000100000 RMT= 1.72 Z: 9.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -6: X=0.81900000 Y=0.29400000 Z=0.07460000 MULT= 4 ISPLIT= 8 -6: X=0.68100000 Y=0.70600000 Z=0.57460000 -6: X=0.31900000 Y=0.20600000 Z=0.92540000 -6: X=0.18100000 Y=0.79400000 Z=0.42540000 F NPT= 781 R0=.000100000 RMT= 1.72 Z: 9.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -7: X=0.32200000 Y=0.23100000 Z=0.08400000 MULT= 4 ISPLIT= 8 -7: X=0.17800000 Y=0.76900000 Z=0.58400000 -7: X=0.82200000 Y=0.26900000 Z=0.91600000 -7: X=0.67800000 Y=0.73100000 Z=0.41600000 F NPT= 781 R0=.000100000 RMT= 1.72 Z: 9.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -8: X=0.24600000 Y=0.15200000 Z=0.61200000 MULT= 4 ISPLIT= 8 -8: X=0.25400000 Y=0.84800000 Z=0.11200000 -8: X=0.74600000 Y=0.34800000 Z=0.38800000 -8: X=0.75400000 Y=0.65200000 Z=0.88800000 F NPT= 781 R0=.000100000 RMT= 1.72 Z: 9.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -9: X=0.69600000 Y=0.38500000 Z=0.18330000 MULT= 4 ISPLIT= 8 -9: X=0.80400000 Y=0.61500000 Z=0.68330000 -9: X=0.19600000 Y=0.11500000 Z=0.81670000 -9: X=0.30400000 Y=0.88500000 Z=0.31670000 O NPT= 781 R0=.000100000 RMT= 1.19 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=0.55400000 Y=0.36400000 Z=0.27330000 MULT= 4 ISPLIT= 8 -10: X=0.94600000 Y=0.63600000 Z=0.77330000 -10: X=0.05400000 Y=0.13600000 Z=0.72670000 -10: X=0.44600000 Y=0.86400000 Z=0.22670000 O NPT= 781 R0=.000100000 RMT= 1.19 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=0.21600000 Y=0.18400000 Z=0.18900000 MULT= 4 ISPLIT= 8 -11: X=0.28400000 Y=0.81600000 Z=0.68900000 -11: X=0.71600000 Y=0.31600000 Z=0.81100000 -11: X=0.78400000 Y=0.68400000 Z=0.31100000 O NPT= 781 R0=.000100000 RMT= 1.19 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=0.04900000 Y=0.20800000 Z=0.27700000 MULT= 4 ISPLIT= 8 -12: X=0.45100000 Y=0.79200000 Z=0.77700000 -12: X=0.54900000 Y=0.29200000 Z=0.72300000 -12: X=0.95100000 Y=0.70800000 Z=0.22300000 O NPT= 781 R0=.000100000 RMT= 1.19 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=0.18200000 Y=0.13100000 Z=0.24320000 MULT= 4 ISPLIT= 8 -13: X=0.31800000 Y=0.86900000 Z=0.74320000 -13: X=0.68200000 Y=0.36900000 Z=0.75680000 -13: X=0.81800000 Y=0.63100000 Z=0.25680000 C NPT= 781 R0=.000100000 RMT= 1.07 Z: 6.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -14: X=0.17900000 Y=0.06200000 Z=0.76640000 MULT= 4 ISPLIT= 8 -14: X=0.32100000 Y=0.93800000 Z=0.26640000 -14: X=0.67900000 Y=0.43800000 Z=0.23360000 -14: X=0.82100000 Y=0.56200000 Z=0.73360000 C NPT= 781 R0=.000100000 RMT= 1.07 Z: 6.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000