B LATTICE,NONEQUIV.ATOMS 4 74 Imma MODE OF CALC=RELA unit=bohr 10.045028 14.105294 10.045028 90.000000 90.000000 90.000000 ATOM -1: X=0.00000000 Y=0.25000000 Z=0.50090000 MULT= 2 ISPLIT=15 -1: X=0.00000000 Y=0.75000000 Z=0.49910000 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=0.00000000 Z=0.00000000 MULT= 2 ISPLIT=15 -2: X=0.00000000 Y=0.50000000 Z=0.00000000 Al NPT= 781 R0=.000100000 RMT= 2.00000 Z: 13.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -3: X=0.25000000 Y=0.52020000 Z=0.25000000 MULT= 4 ISPLIT=15 -3: X=0.75000000 Y=0.47980000 Z=0.75000000 -3: X=0.25000000 Y=0.02020000 Z=0.75000000 -3: X=0.75000000 Y=0.97980000 Z=0.25000000 O NPT= 781 R0=.000100000 RMT= 2.00000 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=0.00000000 Y=0.25000000 Z=0.03940000 MULT= 2 ISPLIT=15 -4: X=0.00000000 Y=0.75000000 Z=0.96060000 O NPT= 781 R0=.000100000 RMT= 2.00000 Z: 8.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000