R LATTICE,NONEQUIV.ATOMS 6 167 R-3c MODE OF CALC=RELA unit=bohr 11.730476 11.730476 69.656253 90.000000 90.000000120.000000 ATOM -1: X=0.17128000 Y=0.17128000 Z=0.17128000 MULT= 4 ISPLIT= 4 -1: X=0.82872000 Y=0.82872000 Z=0.82872000 -1: X=0.67128000 Y=0.67128000 Z=0.67128000 -1: X=0.32872000 Y=0.32872000 Z=0.32872000 Ag NPT= 781 R0=.000010000 RMT= 2.50000 Z: 47.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -2: X=0.88560000 Y=0.61440000 Z=0.25000000 MULT= 6 ISPLIT= 8 -2: X=0.11440000 Y=0.38560000 Z=0.75000000 -2: X=0.61440000 Y=0.25000000 Z=0.88560000 -2: X=0.38560000 Y=0.75000000 Z=0.11440000 -2: X=0.25000000 Y=0.88560000 Z=0.61440000 -2: X=0.75000000 Y=0.11440000 Z=0.38560000 Ta NPT= 781 R0=.000005000 RMT= 1.98 Z: 73.00000 LOCAL ROT MATRIX: 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 1.0000000 0.0000000 0.0000000 ATOM -3: X=0.00000000 Y=0.00000000 Z=0.00000000 MULT= 2 ISPLIT= 4 -3: X=0.50000000 Y=0.50000000 Z=0.50000000 Ta NPT= 781 R0=.000005000 RMT= 1.98 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=0.06353000 Y=0.27472000 Z=0.75463000 MULT=12 ISPLIT= 8 -4: X=0.93647000 Y=0.72528000 Z=0.24537000 -4: X=0.27472000 Y=0.75463000 Z=0.06353000 -4: X=0.72528000 Y=0.24537000 Z=0.93647000 -4: X=0.56353000 Y=0.25463000 Z=0.77472000 -4: X=0.43647000 Y=0.74537000 Z=0.22528000 -4: X=0.75463000 Y=0.06353000 Z=0.27472000 -4: X=0.24537000 Y=0.93647000 Z=0.72528000 -4: X=0.25463000 Y=0.77472000 Z=0.56353000 -4: X=0.74537000 Y=0.22528000 Z=0.43647000 -4: X=0.77472000 Y=0.56353000 Z=0.25463000 -4: X=0.22528000 Y=0.43647000 Z=0.74537000 O NPT= 781 R0=.000100000 RMT= 1.71 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 -5: X=0.49930000 Y=0.00070000 Z=0.25000000 MULT= 6 ISPLIT= 8 -5: X=0.50070000 Y=0.99930000 Z=0.75000000 -5: X=0.00070000 Y=0.25000000 Z=0.49930000 -5: X=0.99930000 Y=0.75000000 Z=0.50070000 -5: X=0.25000000 Y=0.49930000 Z=0.00070000 -5: X=0.75000000 Y=0.50070000 Z=0.99930000 O NPT= 781 R0=.000100000 RMT= 1.71 Z: 8.00000 LOCAL ROT MATRIX: 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 1.0000000 0.0000000 0.0000000 ATOM -6: X=0.09325000 Y=0.09325000 Z=0.09325000 MULT= 4 ISPLIT= 4 -6: X=0.90675000 Y=0.90675000 Z=0.90675000 -6: X=0.59325000 Y=0.59325000 Z=0.59325000 -6: X=0.40675000 Y=0.40675000 Z=0.40675000 O NPT= 781 R0=.000100000 RMT= 1.71 Z: 8.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000