B LATTICE,NONEQUIV.ATOMS 4 140 I4/mcm MODE OF CALC=RELA unit=bohr 19.260089 19.260089 9.724531 90.000000 90.000000 90.000000 ATOM -1: X=0.07400000 Y=0.22300000 Z=0.00000000 MULT= 8 ISPLIT= 8 -1: X=0.92600000 Y=0.77700000 Z=0.00000000 -1: X=0.77700000 Y=0.07400000 Z=0.00000000 -1: X=0.22300000 Y=0.92600000 Z=0.00000000 -1: X=0.92600000 Y=0.22300000 Z=0.50000000 -1: X=0.07400000 Y=0.77700000 Z=0.50000000 -1: X=0.77700000 Y=0.92600000 Z=0.50000000 -1: X=0.22300000 Y=0.07400000 Z=0.50000000 Nb NPT= 781 R0=.000010000 RMT= 2.42 Z: 41.00000 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=0.50000000 Z=0.25000000 MULT= 2 ISPLIT=-2 -2: X=0.00000000 Y=0.50000000 Z=0.75000000 Nb NPT= 781 R0=.000010000 RMT= 2.42 Z: 41.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -3: X=0.17000000 Y=0.67000000 Z=0.00000000 MULT= 4 ISPLIT= 8 -3: X=0.83000000 Y=0.33000000 Z=0.00000000 -3: X=0.33000000 Y=0.17000000 Z=0.00000000 -3: X=0.67000000 Y=0.83000000 Z=0.00000000 Ge NPT= 781 R0=.000050000 RMT= 2.50000 Z: 32.00000 LOCAL ROT MATRIX: 0.0000000-0.7071068 0.7071068 0.0000000 0.7071068 0.7071068 -1.0000000 0.0000000 0.0000000 ATOM -4: X=0.00000000 Y=0.00000000 Z=0.25000000 MULT= 2 ISPLIT=-2 -4: X=0.00000000 Y=0.00000000 Z=0.75000000 Nb NPT= 781 R0=.000010000 RMT= 2.42 Z: 41.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000