B LATTICE,NONEQUIV.ATOMS 4 82 I-4 MODE OF CALC=RELA unit=bohr 10.493649 10.493649 19.222294 90.000000 90.000000 90.000000 ATOM -1: X=0.00000000 Y=0.00000000 Z=0.50000000 MULT= 1 ISPLIT=-2 Cd NPT= 781 R0=.000010000 RMT= 2.50000 Z: 48.00000 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=0.00000000 Z=0.00000000 MULT= 1 ISPLIT=-2 Ga NPT= 781 R0=.000050000 RMT= 2.30 Z: 31.00000 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=0.50000000 Z=0.25000000 MULT= 1 ISPLIT=-2 Ga NPT= 781 R0=.000050000 RMT= 2.30 Z: 31.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -4: X=0.22910000 Y=0.23060000 Z=0.13690000 MULT= 4 ISPLIT= 8 -4: X=0.23060000 Y=0.77090000 Z=0.86310000 -4: X=0.77090000 Y=0.76940000 Z=0.13690000 -4: X=0.76940000 Y=0.22910000 Z=0.86310000 S NPT= 781 R0=.000100000 RMT= 1.98 Z: 16.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000