B LATTICE,NONEQUIV.ATOMS 3 109 I41md MODE OF CALC=RELA unit=bohr 13.721301 13.721301 20.257864 90.000000 90.000000 90.000000 ATOM -1: X=0.00000000 Y=0.20000000 Z=0.41000000 MULT= 4 ISPLIT= 8 -1: X=0.80000000 Y=0.50000000 Z=0.66000000 -1: X=0.00000000 Y=0.80000000 Z=0.41000000 -1: X=0.20000000 Y=0.50000000 Z=0.66000000 Ga NPT= 781 R0=.000050000 RMT= 2.03 Z: 31.00000 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=0.28000000 Z=0.67000000 MULT= 4 ISPLIT= 8 -2: X=0.72000000 Y=0.50000000 Z=0.92000000 -2: X=0.00000000 Y=0.72000000 Z=0.67000000 -2: X=0.28000000 Y=0.50000000 Z=0.92000000 Se NPT= 781 R0=.000050000 RMT= 2.03 Z: 34.00000 LOCAL ROT MATRIX: 0.0000000 0.0000000 1.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 ATOM -3: X=0.00000000 Y=0.00000000 Z=0.02100000 MULT= 2 ISPLIT= 8 -3: X=0.00000000 Y=0.50000000 Z=0.27100000 Te NPT= 781 R0=.000010000 RMT= 2.50000 Z: 52.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000