B LATTICE,NONEQUIV.ATOMS 3 140 I4/mcm MODE OF CALC=RELA unit=bohr 10.391604 10.391604 14.991197 90.000000 90.000000 90.000000 ATOM -1: X=0.00000000 Y=0.00000000 Z=0.25000000 MULT= 2 ISPLIT=-2 -1: X=0.00000000 Y=0.00000000 Z=0.75000000 Pt NPT= 781 R0=.000005000 RMT= 2.43 Z: 78.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -2: X=0.18800000 Y=0.68800000 Z=0.00000000 MULT= 4 ISPLIT= 8 -2: X=0.81200000 Y=0.31200000 Z=0.00000000 -2: X=0.31200000 Y=0.18800000 Z=0.00000000 -2: X=0.68800000 Y=0.81200000 Z=0.00000000 Pt NPT= 781 R0=.000005000 RMT= 2.43 Z: 78.00000 LOCAL ROT MATRIX: 0.0000000-0.7071068 0.7071068 0.0000000 0.7071068 0.7071068 -1.0000000 0.0000000 0.0000000 ATOM -3: X=0.00000000 Y=0.50000000 Z=0.25000000 MULT= 2 ISPLIT=-2 -3: X=0.00000000 Y=0.50000000 Z=0.75000000 Ge NPT= 781 R0=.000050000 RMT= 2.20 Z: 32.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000