B LATTICE,NONEQUIV.ATOMS 4 72 Ibam MODE OF CALC=RELA unit=bohr 11.739357 27.437312 7.947054 90.000000 90.000000 90.000000 ATOM -1: X=0.16541000 Y=0.07082000 Z=0.00000000 MULT= 4 ISPLIT= 8 -1: X=0.83459000 Y=0.92918000 Z=0.00000000 -1: X=0.83459000 Y=0.07082000 Z=0.50000000 -1: X=0.16541000 Y=0.92918000 Z=0.50000000 Mg NPT= 781 R0=.000100000 RMT= 1.89 Z: 12.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -2: X=0.16385000 Y=0.31013000 Z=0.00000000 MULT= 4 ISPLIT= 8 -2: X=0.83615000 Y=0.68987000 Z=0.00000000 -2: X=0.83615000 Y=0.31013000 Z=0.50000000 -2: X=0.16385000 Y=0.68987000 Z=0.50000000 Mg NPT= 781 R0=.000100000 RMT= 1.89 Z: 12.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -3: X=0.33588000 Y=0.18999000 Z=0.00000000 MULT= 4 ISPLIT= 8 -3: X=0.66412000 Y=0.81001000 Z=0.00000000 -3: X=0.66412000 Y=0.18999000 Z=0.50000000 -3: X=0.33588000 Y=0.81001000 Z=0.50000000 O NPT= 781 R0=.000100000 RMT= 1.89 Z: 8.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -4: X=0.33025000 Y=0.42918000 Z=0.00000000 MULT= 4 ISPLIT= 8 -4: X=0.66975000 Y=0.57082000 Z=0.00000000 -4: X=0.66975000 Y=0.42918000 Z=0.50000000 -4: X=0.33025000 Y=0.57082000 Z=0.50000000 O NPT= 781 R0=.000100000 RMT= 1.89 Z: 8.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000