R LATTICE,NONEQUIV.ATOMS 3 161 R3c MODE OF CALC=RELA unit=bohr 21.352016 21.352016 16.552108 90.000000 90.000000120.000000 ATOM -1: X=0.52110000 Y=0.71649000 Z=0.07840000 MULT= 6 ISPLIT= 8 -1: X=0.71649000 Y=0.07840000 Z=0.52110000 -1: X=0.02110000 Y=0.57840000 Z=0.21649000 -1: X=0.07840000 Y=0.52110000 Z=0.71649000 -1: X=0.57840000 Y=0.21649000 Z=0.02110000 -1: X=0.21649000 Y=0.02110000 Z=0.57840000 Ag NPT= 781 R0=.000010000 RMT= 2.43 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=0.00000000 Y=0.00000000 Z=0.00000000 MULT= 2 ISPLIT= 4 -2: X=0.50000000 Y=0.50000000 Z=0.50000000 As NPT= 781 R0=.000050000 RMT= 2.27 Z: 33.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -3: X=0.22830000 Y=0.25380000 Z=0.91810000 MULT= 6 ISPLIT= 8 -3: X=0.25380000 Y=0.91810000 Z=0.22830000 -3: X=0.72830000 Y=0.41810000 Z=0.75380000 -3: X=0.91810000 Y=0.22830000 Z=0.25380000 -3: X=0.41810000 Y=0.75380000 Z=0.72830000 -3: X=0.75380000 Y=0.72830000 Z=0.41810000 Se NPT= 781 R0=.000050000 RMT= 2.27 Z: 34.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000