B LATTICE,NONEQUIV.ATOMS 3 140 I4/mcm MODE OF CALC=RELA unit=bohr 16.661337 16.661337 13.938620 90.000000 90.000000 90.000000 ATOM -1: X=0.17047000 Y=0.67047000 Z=0.00000000 MULT= 4 ISPLIT= 8 -1: X=0.82953000 Y=0.32953000 Z=0.00000000 -1: X=0.32953000 Y=0.17047000 Z=0.00000000 -1: X=0.67047000 Y=0.82953000 Z=0.00000000 Te NPT= 781 R0=.000010000 RMT= 2.50000 Z: 52.00000 LOCAL ROT MATRIX: 0.0000000-0.7071068 0.7071068 0.0000000 0.7071068 0.7071068 -1.0000000 0.0000000 0.0000000 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 In NPT= 781 R0=.000010000 RMT= 2.50000 Z: 49.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -3: X=0.00000000 Y=0.00000000 Z=0.25000000 MULT= 2 ISPLIT=-2 -3: X=0.00000000 Y=0.00000000 Z=0.75000000 Rb NPT= 781 R0=.000010000 RMT= 2.50000 Z: 37.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000