CXZ LATTICE,NONEQUIV.ATOMS 3 15 B2/b MODE OF CALC=RELA unit=bohr 15.156548 12.658708 14.974757 90.000000 90.000000 53.697000 ATOM -1: X=0.00000000 Y=0.25000000 Z=0.14180000 MULT= 2 ISPLIT= 8 -1: X=0.00000000 Y=0.75000000 Z=0.85820000 Sb NPT= 781 R0=.000010000 RMT= 2.50000 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 -2: X=0.77700000 Y=0.23800000 Z=0.34600000 MULT= 4 ISPLIT= 8 -2: X=0.22300000 Y=0.76200000 Z=0.65400000 -2: X=0.22300000 Y=0.26200000 Z=0.34600000 -2: X=0.77700000 Y=0.73800000 Z=0.65400000 S NPT= 781 R0=.000100000 RMT= 2.07 Z: 16.00000 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=0.25000000 Z=0.62000000 MULT= 2 ISPLIT= 8 -3: X=0.00000000 Y=0.75000000 Z=0.38000000 Li NPT= 781 R0=.000100000 RMT= 2.30 Z: 3.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000