B LATTICE,NONEQUIV.ATOMS 4 72 Ibam MODE OF CALC=RELA unit=bohr 14.471523 27.380242 12.880373 90.000000 90.000000 90.000000 ATOM -1: X=0.29860000 Y=0.31570000 Z=0.00000000 MULT= 4 ISPLIT= 8 -1: X=0.70140000 Y=0.68430000 Z=0.00000000 -1: X=0.70140000 Y=0.31570000 Z=0.50000000 -1: X=0.29860000 Y=0.68430000 Z=0.50000000 K NPT= 781 R0=.000050000 RMT= 2.50000 Z: 19.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -2: X=0.50000000 Y=0.00000000 Z=0.25000000 MULT= 2 ISPLIT= 8 -2: X=0.50000000 Y=0.00000000 Z=0.75000000 K NPT= 781 R0=.000050000 RMT= 2.50000 Z: 19.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -3: X=0.00000000 Y=0.00000000 Z=0.25000000 MULT= 2 ISPLIT= 8 -3: X=0.00000000 Y=0.00000000 Z=0.75000000 In NPT= 781 R0=.000010000 RMT= 2.50000 Z: 49.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -4: X=0.18910000 Y=0.09670000 Z=0.00000000 MULT= 4 ISPLIT= 8 -4: X=0.81090000 Y=0.90330000 Z=0.00000000 -4: X=0.81090000 Y=0.09670000 Z=0.50000000 -4: X=0.18910000 Y=0.90330000 Z=0.50000000 P NPT= 781 R0=.000100000 RMT= 2.17 Z: 15.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000