B LATTICE,NONEQUIV.ATOMS 3 122 I-42d MODE OF CALC=RELA unit=bohr 11.920392 11.920392 23.404258 90.000000 90.000000 90.000000 ATOM -1: X=0.23820000 Y=0.25000000 Z=0.12500000 MULT= 4 ISPLIT= 8 -1: X=0.25000000 Y=0.76180000 Z=0.87500000 -1: X=0.76180000 Y=0.75000000 Z=0.12500000 -1: X=0.75000000 Y=0.23820000 Z=0.87500000 Te NPT= 781 R0=.000010000 RMT= 2.50000 Z: 52.00000 LOCAL ROT MATRIX: 0.0000000 0.0000000 1.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 ATOM -2: X=0.00000000 Y=0.00000000 Z=0.00000000 MULT= 2 ISPLIT=-2 -2: X=0.00000000 Y=0.50000000 Z=0.25000000 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=0.50000000 MULT= 2 ISPLIT=-2 -3: X=0.00000000 Y=0.50000000 Z=0.75000000 Li NPT= 781 R0=.000100000 RMT= 2.14 Z: 3.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000