CXZ LATTICE,NONEQUIV.ATOMS 6 15 B2/b MODE OF CALC=RELA unit=bohr 28.556408 10.720605 16.468018 90.000000 90.000000 89.736000 ATOM -1: X=0.77863000 Y=0.42325000 Z=0.39802000 MULT= 4 ISPLIT= 8 -1: X=0.22137000 Y=0.57675000 Z=0.60198000 -1: X=0.22137000 Y=0.07675000 Z=0.39802000 -1: X=0.77863000 Y=0.92325000 Z=0.60198000 Mg NPT= 781 R0=.000100000 RMT= 1.82 Z: 12.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -2: X=0.93367000 Y=0.42458000 Z=0.10419000 MULT= 4 ISPLIT= 8 -2: X=0.06633000 Y=0.57542000 Z=0.89581000 -2: X=0.06633000 Y=0.07542000 Z=0.10419000 -2: X=0.93367000 Y=0.92458000 Z=0.89581000 Mg NPT= 781 R0=.000100000 RMT= 1.82 Z: 12.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -3: X=0.66259000 Y=0.07716000 Z=0.27862000 MULT= 4 ISPLIT= 8 -3: X=0.33741000 Y=0.92284000 Z=0.72138000 -3: X=0.33741000 Y=0.42284000 Z=0.27862000 -3: X=0.66259000 Y=0.57716000 Z=0.72138000 Mg NPT= 781 R0=.000100000 RMT= 1.82 Z: 12.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -4: X=0.93270000 Y=0.07075000 Z=0.10778000 MULT= 4 ISPLIT= 8 -4: X=0.06730000 Y=0.92925000 Z=0.89222000 -4: X=0.06730000 Y=0.42925000 Z=0.10778000 -4: X=0.93270000 Y=0.57075000 Z=0.89222000 O NPT= 781 R0=.000100000 RMT= 1.82 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 -5: X=0.78050000 Y=0.07343000 Z=0.40109000 MULT= 4 ISPLIT= 8 -5: X=0.21950000 Y=0.92657000 Z=0.59891000 -5: X=0.21950000 Y=0.42657000 Z=0.40109000 -5: X=0.78050000 Y=0.57343000 Z=0.59891000 O NPT= 781 R0=.000100000 RMT= 1.82 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 -6: X=0.65978000 Y=0.42706000 Z=0.27651000 MULT= 4 ISPLIT= 8 -6: X=0.34022000 Y=0.57294000 Z=0.72349000 -6: X=0.34022000 Y=0.07294000 Z=0.27651000 -6: X=0.65978000 Y=0.92706000 Z=0.72349000 O NPT= 781 R0=.000100000 RMT= 1.82 Z: 8.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000