R LATTICE,NONEQUIV.ATOMS 16 146 R3 MODE OF CALC=RELA unit=bohr 11.786223 11.786223 69.657761 90.000000 90.000000120.000000 ATOM -1: X=0.33170000 Y=0.33170000 Z=0.33170000 MULT= 1 ISPLIT= 4 Pb NPT= 781 R0=.000005000 RMT= 2.50000 Z: 82.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -2: X=0.16870000 Y=0.16870000 Z=0.16870000 MULT= 1 ISPLIT= 4 Pb NPT= 781 R0=.000005000 RMT= 2.50000 Z: 82.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -3: X=0.62130000 Y=0.88300000 Z=0.24840000 MULT= 3 ISPLIT= 8 -3: X=0.88300000 Y=0.24840000 Z=0.62130000 -3: X=0.24840000 Y=0.62130000 Z=0.88300000 Ta NPT= 781 R0=.000005000 RMT= 1.95 Z: 73.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -4: X=0.39260000 Y=0.10969000 Z=0.74980000 MULT= 3 ISPLIT= 8 -4: X=0.10969000 Y=0.74980000 Z=0.39260000 -4: X=0.74980000 Y=0.39260000 Z=0.10969000 Ta NPT= 781 R0=.000005000 RMT= 1.95 Z: 73.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -5: X=0.00090000 Y=0.00090000 Z=0.00090000 MULT= 1 ISPLIT= 4 Ta NPT= 781 R0=.000005000 RMT= 1.95 Z: 73.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -6: X=0.50130000 Y=0.50130000 Z=0.50130000 MULT= 1 ISPLIT= 4 Ta NPT= 781 R0=.000005000 RMT= 1.95 Z: 73.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -7: X=0.25370000 Y=0.55590000 Z=0.78500000 MULT= 3 ISPLIT= 8 -7: X=0.55590000 Y=0.78500000 Z=0.25370000 -7: X=0.78500000 Y=0.25370000 Z=0.55590000 O NPT= 781 R0=.000100000 RMT= 1.68 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 -8: X=0.26560000 Y=0.07399000 Z=0.75350000 MULT= 3 ISPLIT= 8 -8: X=0.07399000 Y=0.75350000 Z=0.26560000 -8: X=0.75350000 Y=0.26560000 Z=0.07399000 O NPT= 781 R0=.000100000 RMT= 1.68 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 -9: X=0.73170000 Y=0.94500000 Z=0.23080000 MULT= 3 ISPLIT= 8 -9: X=0.94500000 Y=0.23080000 Z=0.73170000 -9: X=0.23080000 Y=0.73170000 Z=0.94500000 O NPT= 781 R0=.000100000 RMT= 1.68 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=0.41090000 Y=0.24359000 Z=0.75060000 MULT= 3 ISPLIT= 8 -10: X=0.24359000 Y=0.75060000 Z=0.41090000 -10: X=0.75060000 Y=0.41090000 Z=0.24359000 O NPT= 781 R0=.000100000 RMT= 1.68 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=0.49830000 Y=0.25150000 Z=0.99870000 MULT= 3 ISPLIT= 8 -11: X=0.25150000 Y=0.99870000 Z=0.49830000 -11: X=0.99870000 Y=0.49830000 Z=0.25150000 O NPT= 781 R0=.000100000 RMT= 1.68 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=0.50320000 Y=0.75499000 Z=0.99810000 MULT= 3 ISPLIT= 8 -12: X=0.75499000 Y=0.99810000 Z=0.50320000 -12: X=0.99810000 Y=0.50320000 Z=0.75499000 O NPT= 781 R0=.000100000 RMT= 1.68 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=0.40600000 Y=0.40600000 Z=0.40600000 MULT= 1 ISPLIT= 4 O NPT= 781 R0=.000100000 RMT= 1.68 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=0.90550000 Y=0.90550000 Z=0.90550000 MULT= 1 ISPLIT= 4 O NPT= 781 R0=.000100000 RMT= 1.68 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=0.09360000 Y=0.09360000 Z=0.09360000 MULT= 1 ISPLIT= 4 O NPT= 781 R0=.000100000 RMT= 1.68 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=0.59270000 Y=0.59270000 Z=0.59270000 MULT= 1 ISPLIT= 4 O NPT= 781 R0=.000100000 RMT= 1.68 Z: 8.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000