R LATTICE,NONEQUIV.ATOMS 6 148 R-3 MODE OF CALC=RELA unit=bohr 19.734411 19.734411 37.671689 90.000000 90.000000120.000000 ATOM -1: X=0.00000000 Y=0.00000000 Z=0.00000000 MULT= 1 ISPLIT= 4 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=0.15860000 Y=0.15860000 Z=0.15860000 MULT= 2 ISPLIT= 4 -2: X=0.84140000 Y=0.84140000 Z=0.84140000 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 -3: X=0.33611000 Y=0.84701000 Z=0.08811000 MULT= 6 ISPLIT= 8 -3: X=0.66389000 Y=0.15299000 Z=0.91189000 -3: X=0.84701000 Y=0.08811000 Z=0.33611000 -3: X=0.15299000 Y=0.91189000 Z=0.66389000 -3: X=0.08811000 Y=0.33611000 Z=0.84701000 -3: X=0.91189000 Y=0.66389000 Z=0.15299000 I NPT= 781 R0=.000010000 RMT= 2.50000 Z: 53.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -4: X=0.29750000 Y=0.29750000 Z=0.29750000 MULT= 2 ISPLIT= 4 -4: X=0.70250000 Y=0.70250000 Z=0.70250000 I NPT= 781 R0=.000010000 RMT= 2.50000 Z: 53.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -5: X=0.50000000 Y=0.50000000 Z=0.50000000 MULT= 1 ISPLIT= 4 I NPT= 781 R0=.000010000 RMT= 2.50000 Z: 53.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -6: X=0.33062000 Y=0.55213000 Z=0.89092000 MULT= 6 ISPLIT= 8 -6: X=0.66938000 Y=0.44787000 Z=0.10908000 -6: X=0.55213000 Y=0.89092000 Z=0.33062000 -6: X=0.44787000 Y=0.10908000 Z=0.66938000 -6: X=0.89092000 Y=0.33062000 Z=0.55213000 -6: X=0.10908000 Y=0.66938000 Z=0.44787000 Tl NPT= 781 R0=.000005000 RMT= 2.50000 Z: 81.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000