CXZ LATTICE,NONEQUIV.ATOMS 3 15 B2/b MODE OF CALC=RELA unit=bohr 15.110061 10.569616 16.749021 90.000000 90.000000 56.630000 ATOM -1: X=0.00000000 Y=0.25000000 Z=0.14052000 MULT= 2 ISPLIT= 8 -1: X=0.00000000 Y=0.75000000 Z=0.85948000 Rb NPT= 781 R0=.000010000 RMT= 2.50000 Z: 37.00000 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=0.25000000 Z=0.58958000 MULT= 2 ISPLIT= 8 -2: X=0.00000000 Y=0.75000000 Z=0.41042000 Sb NPT= 781 R0=.000010000 RMT= 1.98 Z: 51.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -3: X=0.82560000 Y=0.20970000 Z=0.45190000 MULT= 4 ISPLIT= 8 -3: X=0.17440000 Y=0.79030000 Z=0.54810000 -3: X=0.17440000 Y=0.29030000 Z=0.45190000 -3: X=0.82560000 Y=0.70970000 Z=0.54810000 O NPT= 781 R0=.000100000 RMT= 1.70 Z: 8.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000