B LATTICE,NONEQUIV.ATOMS 2 74 Imma MODE OF CALC=RELA unit=bohr 8.653056 14.541443 17.181390 90.000000 90.000000 90.000000 ATOM -1: X=0.00000000 Y=0.25000000 Z=0.53800000 MULT= 2 ISPLIT=15 -1: X=0.00000000 Y=0.75000000 Z=0.46200000 La NPT= 781 R0=.000010000 RMT= 2.00000 Z: 57.00000 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=0.05100000 Z=0.16500000 MULT= 4 ISPLIT=15 -2: X=0.00000000 Y=0.94900000 Z=0.83500000 -2: X=0.00000000 Y=0.55100000 Z=0.83500000 -2: X=0.00000000 Y=0.44900000 Z=0.16500000 In NPT= 781 R0=.000010000 RMT= 2.00000 Z: 49.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000