B LATTICE,NONEQUIV.ATOMS 3 88 I41/a MODE OF CALC=RELA unit=bohr 12.912499 12.912499 17.238082 90.000000 90.000000 90.000000 ATOM -1: X=0.00000000 Y=0.00000000 Z=0.00000000 MULT= 4 ISPLIT= 8 -1: X=0.25000000 Y=0.75000000 Z=0.75000000 -1: X=0.00000000 Y=0.50000000 Z=0.00000000 -1: X=0.25000000 Y=0.25000000 Z=0.25000000 Ag NPT= 781 R0=.000010000 RMT= 2.04 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=0.50000000 MULT= 4 ISPLIT= 8 -2: X=0.25000000 Y=0.75000000 Z=0.25000000 -2: X=0.00000000 Y=0.50000000 Z=0.50000000 -2: X=0.25000000 Y=0.25000000 Z=0.75000000 Ag NPT= 781 R0=.000010000 RMT= 2.04 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=0.07980000 Y=0.01300000 Z=0.21280000 MULT= 8 ISPLIT= 8 -3: X=0.92020000 Y=0.98700000 Z=0.78720000 -3: X=0.23700000 Y=0.82980000 Z=0.96280000 -3: X=0.26300000 Y=0.67020000 Z=0.53720000 -3: X=0.92020000 Y=0.48700000 Z=0.21280000 -3: X=0.07980000 Y=0.51300000 Z=0.78720000 -3: X=0.26300000 Y=0.17020000 Z=0.46280000 -3: X=0.23700000 Y=0.32980000 Z=0.03720000 O NPT= 781 R0=.000100000 RMT= 1.75 Z: 8.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000