B LATTICE,NONEQUIV.ATOMS 2 87 I4/m MODE OF CALC=RELA unit=bohr 12.449516 12.449516 7.700634 90.000000 90.000000 90.000000 ATOM -1: X=0.00000000 Y=0.00000000 Z=0.00000000 MULT= 1 ISPLIT=-2 Sc NPT= 781 R0=.000050000 RMT= 2.50000 Z: 21.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -2: X=0.20000000 Y=0.40000000 Z=0.00000000 MULT= 4 ISPLIT= 8 -2: X=0.80000000 Y=0.60000000 Z=0.00000000 -2: X=0.60000000 Y=0.20000000 Z=0.00000000 -2: X=0.40000000 Y=0.80000000 Z=0.00000000 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