B LATTICE,NONEQUIV.ATOMS 5 72 Ibam MODE OF CALC=RELA unit=bohr 9.456190 18.993637 22.459395 90.000000 90.000000 90.000000 ATOM -1: X=0.23800000 Y=0.12800000 Z=0.00000000 MULT= 4 ISPLIT= 8 -1: X=0.76200000 Y=0.87200000 Z=0.00000000 -1: X=0.76200000 Y=0.12800000 Z=0.50000000 -1: X=0.23800000 Y=0.87200000 Z=0.50000000 Cs NPT= 781 R0=.000010000 RMT= 2.50000 Z: 55.00000 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=0.23960000 Z=0.25000000 MULT= 4 ISPLIT= 8 -2: X=0.00000000 Y=0.76040000 Z=0.75000000 -2: X=0.00000000 Y=0.23960000 Z=0.75000000 -2: X=0.00000000 Y=0.76040000 Z=0.25000000 Li NPT= 781 R0=.000100000 RMT= 1.68 Z: 3.00000 LOCAL ROT MATRIX: 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 1.0000000 0.0000000 0.0000000 ATOM -3: X=0.00000000 Y=0.00000000 Z=0.25000000 MULT= 2 ISPLIT= 8 -3: X=0.00000000 Y=0.00000000 Z=0.75000000 Li NPT= 781 R0=.000100000 RMT= 1.68 Z: 3.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -4: X=0.50000000 Y=0.00000000 Z=0.25000000 MULT= 2 ISPLIT= 8 -4: X=0.50000000 Y=0.00000000 Z=0.75000000 Ga NPT= 781 R0=.000050000 RMT= 1.85 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 -5: X=0.26840000 Y=0.11690000 Z=0.32460000 MULT= 8 ISPLIT= 8 -5: X=0.73160000 Y=0.88310000 Z=0.67540000 -5: X=0.26840000 Y=0.11690000 Z=0.67540000 -5: X=0.73160000 Y=0.88310000 Z=0.32460000 -5: X=0.73160000 Y=0.11690000 Z=0.82460000 -5: X=0.26840000 Y=0.88310000 Z=0.17540000 -5: X=0.73160000 Y=0.11690000 Z=0.17540000 -5: X=0.26840000 Y=0.88310000 Z=0.82460000 O NPT= 781 R0=.000100000 RMT= 1.67 Z: 8.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000