B LATTICE,NONEQUIV.ATOMS 4 72 Ibam MODE OF CALC=RELA unit=bohr 12.799115 24.933047 11.483866 90.000000 90.000000 90.000000 ATOM -1: X=0.19630000 Y=0.10055000 Z=0.00000000 MULT= 4 ISPLIT= 8 -1: X=0.80370000 Y=0.89945000 Z=0.00000000 -1: X=0.80370000 Y=0.10055000 Z=0.50000000 -1: X=0.19630000 Y=0.89945000 Z=0.50000000 P NPT= 781 R0=.000100000 RMT= 2.16 Z: 15.00000 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=0.25000000 MULT= 2 ISPLIT= 8 -2: X=0.00000000 Y=0.00000000 Z=0.75000000 Al NPT= 781 R0=.000100000 RMT= 2.38 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=0.31203000 Y=0.30794000 Z=0.00000000 MULT= 4 ISPLIT= 8 -3: X=0.68797000 Y=0.69206000 Z=0.00000000 -3: X=0.68797000 Y=0.30794000 Z=0.50000000 -3: X=0.31203000 Y=0.69206000 Z=0.50000000 Na NPT= 781 R0=.000100000 RMT= 2.50000 Z: 11.00000 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 Na NPT= 781 R0=.000100000 RMT= 2.50000 Z: 11.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000