P LATTICE,NONEQUIV.ATOMS 22 19 P212121 MODE OF CALC=RELA unit=bohr 16.013350 17.554044 28.543557 90.000000 90.000000 90.000000 ATOM -1: X=0.22611000 Y=0.10889000 Z=0.07308000 MULT= 4 ISPLIT= 8 -1: X=0.27389000 Y=0.89111000 Z=0.57308000 -1: X=0.72611000 Y=0.39111000 Z=0.92692000 -1: X=0.77389000 Y=0.60889000 Z=0.42692000 Mo NPT= 781 R0=.000010000 RMT= 1.67 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=0.57833000 Y=0.29669000 Z=0.11843000 MULT= 4 ISPLIT= 8 -2: X=0.92167000 Y=0.70331000 Z=0.61843000 -2: X=0.07833000 Y=0.20331000 Z=0.88157000 -2: X=0.42167000 Y=0.79669000 Z=0.38157000 S NPT= 781 R0=.000100000 RMT= 1.33 Z: 16.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -3: X=0.02730000 Y=0.14389000 Z=0.51607000 MULT= 4 ISPLIT= 8 -3: X=0.47270000 Y=0.85611000 Z=0.01607000 -3: X=0.52730000 Y=0.35611000 Z=0.48393000 -3: X=0.97270000 Y=0.64389000 Z=0.98393000 S NPT= 781 R0=.000100000 RMT= 1.33 Z: 16.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -4: X=0.12447000 Y=0.37753000 Z=0.20254000 MULT= 4 ISPLIT= 8 -4: X=0.37553000 Y=0.62247000 Z=0.70254000 -4: X=0.62447000 Y=0.12247000 Z=0.79746000 -4: X=0.87553000 Y=0.87753000 Z=0.29746000 S NPT= 781 R0=.000100000 RMT= 1.33 Z: 16.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -5: X=0.20072000 Y=0.08268000 Z=0.34042000 MULT= 4 ISPLIT= 8 -5: X=0.29928000 Y=0.91732000 Z=0.84042000 -5: X=0.70072000 Y=0.41732000 Z=0.65958000 -5: X=0.79928000 Y=0.58268000 Z=0.15958000 Na NPT= 781 R0=.000100000 RMT= 2.13 Z: 11.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -6: X=0.30653000 Y=0.24159000 Z=0.68344000 MULT= 4 ISPLIT= 8 -6: X=0.19347000 Y=0.75841000 Z=0.18344000 -6: X=0.80653000 Y=0.25841000 Z=0.31656000 -6: X=0.69347000 Y=0.74159000 Z=0.81656000 Na NPT= 781 R0=.000100000 RMT= 2.13 Z: 11.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -7: X=0.32697000 Y=0.51270000 Z=0.03166000 MULT= 4 ISPLIT= 8 -7: X=0.17303000 Y=0.48730000 Z=0.53166000 -7: X=0.82697000 Y=0.98730000 Z=0.96834000 -7: X=0.67303000 Y=0.01270000 Z=0.46834000 Na NPT= 781 R0=.000100000 RMT= 2.13 Z: 11.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -8: X=0.42995000 Y=0.46216000 Z=0.28695000 MULT= 4 ISPLIT= 8 -8: X=0.07005000 Y=0.53784000 Z=0.78695000 -8: X=0.92995000 Y=0.03784000 Z=0.71305000 -8: X=0.57005000 Y=0.96216000 Z=0.21305000 Na NPT= 781 R0=.000100000 RMT= 2.13 Z: 11.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -9: X=0.29665000 Y=0.03236000 Z=0.16820000 MULT= 4 ISPLIT= 8 -9: X=0.20335000 Y=0.96764000 Z=0.66820000 -9: X=0.79665000 Y=0.46764000 Z=0.83180000 -9: X=0.70335000 Y=0.53236000 Z=0.33180000 O NPT= 781 R0=.000100000 RMT= 1.40 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=0.05349000 Y=0.02131000 Z=0.05737000 MULT= 4 ISPLIT= 8 -10: X=0.44651000 Y=0.97869000 Z=0.55737000 -10: X=0.55349000 Y=0.47869000 Z=0.94263000 -10: X=0.94651000 Y=0.52131000 Z=0.44263000 O NPT= 781 R0=.000100000 RMT= 1.40 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=0.42641000 Y=0.25797000 Z=0.07423000 MULT= 4 ISPLIT= 8 -11: X=0.07359000 Y=0.74203000 Z=0.57423000 -11: X=0.92641000 Y=0.24203000 Z=0.92577000 -11: X=0.57359000 Y=0.75797000 Z=0.42577000 O NPT= 781 R0=.000100000 RMT= 1.40 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=0.14560000 Y=0.02040000 Z=0.49424000 MULT= 4 ISPLIT= 8 -12: X=0.35440000 Y=0.97960000 Z=0.99424000 -12: X=0.64560000 Y=0.47960000 Z=0.50576000 -12: X=0.85440000 Y=0.52040000 Z=0.00576000 O NPT= 781 R0=.000100000 RMT= 1.40 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=0.11550000 Y=0.28237000 Z=0.11964000 MULT= 4 ISPLIT= 8 -13: X=0.38450000 Y=0.71763000 Z=0.61964000 -13: X=0.61550000 Y=0.21763000 Z=0.88036000 -13: X=0.88450000 Y=0.78237000 Z=0.38036000 O NPT= 781 R0=.000100000 RMT= 1.40 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 -14: X=0.70646000 Y=0.27689000 Z=0.05146000 MULT= 4 ISPLIT= 8 -14: X=0.79354000 Y=0.72311000 Z=0.55146000 -14: X=0.20646000 Y=0.22311000 Z=0.94854000 -14: X=0.29354000 Y=0.77689000 Z=0.44854000 O NPT= 781 R0=.000100000 RMT= 1.40 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 -15: X=0.60980000 Y=0.20606000 Z=0.19511000 MULT= 4 ISPLIT= 8 -15: X=0.89020000 Y=0.79394000 Z=0.69511000 -15: X=0.10980000 Y=0.29394000 Z=0.80489000 -15: X=0.39020000 Y=0.70606000 Z=0.30489000 O NPT= 781 R0=.000100000 RMT= 1.40 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 -16: X=0.56870000 Y=0.44896000 Z=0.14391000 MULT= 4 ISPLIT= 8 -16: X=0.93130000 Y=0.55104000 Z=0.64391000 -16: X=0.06870000 Y=0.05104000 Z=0.85609000 -16: X=0.43130000 Y=0.94896000 Z=0.35609000 O NPT= 781 R0=.000100000 RMT= 1.40 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 -17: X=0.00481000 Y=0.70813000 Z=0.06967000 MULT= 4 ISPLIT= 8 -17: X=0.49519000 Y=0.29187000 Z=0.56967000 -17: X=0.50481000 Y=0.79187000 Z=0.93033000 -17: X=0.99519000 Y=0.20813000 Z=0.43033000 O NPT= 781 R0=.000100000 RMT= 1.40 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 -18: X=0.10611000 Y=0.24259000 Z=0.57673000 MULT= 4 ISPLIT= 8 -18: X=0.39389000 Y=0.75741000 Z=0.07673000 -18: X=0.60611000 Y=0.25741000 Z=0.42327000 -18: X=0.89389000 Y=0.74259000 Z=0.92327000 O NPT= 781 R0=.000100000 RMT= 1.40 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 -19: X=0.38958000 Y=0.42219000 Z=0.44282000 MULT= 4 ISPLIT= 8 -19: X=0.11042000 Y=0.57781000 Z=0.94282000 -19: X=0.88958000 Y=0.07781000 Z=0.55718000 -19: X=0.61042000 Y=0.92219000 Z=0.05718000 O NPT= 781 R0=.000100000 RMT= 1.40 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 -20: X=0.21120000 Y=0.29908000 Z=0.27066000 MULT= 4 ISPLIT= 8 -20: X=0.28880000 Y=0.70092000 Z=0.77066000 -20: X=0.71120000 Y=0.20092000 Z=0.72934000 -20: X=0.78880000 Y=0.79908000 Z=0.22934000 O NPT= 781 R0=.000100000 RMT= 1.40 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 -21: X=0.21010000 Y=0.50790000 Z=0.17719000 MULT= 4 ISPLIT= 8 -21: X=0.28990000 Y=0.49210000 Z=0.67719000 -21: X=0.71010000 Y=0.99210000 Z=0.82281000 -21: X=0.78990000 Y=0.00790000 Z=0.32281000 O NPT= 781 R0=.000100000 RMT= 1.40 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 -22: X=0.46167000 Y=0.09214000 Z=0.77218000 MULT= 4 ISPLIT= 8 -22: X=0.03833000 Y=0.90786000 Z=0.27218000 -22: X=0.96167000 Y=0.40786000 Z=0.22782000 -22: X=0.53833000 Y=0.59214000 Z=0.72782000 O NPT= 781 R0=.000100000 RMT= 1.40 Z: 8.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000