B LATTICE,NONEQUIV.ATOMS 6 72 Ibam MODE OF CALC=RELA unit=bohr 13.876259 19.681498 13.241311 90.000000 90.000000 90.000000 ATOM -1: X=0.00000000 Y=0.00000000 Z=0.25000000 MULT= 2 ISPLIT= 8 -1: X=0.00000000 Y=0.00000000 Z=0.75000000 Ag NPT= 781 R0=.000010000 RMT= 2.50000 Z: 47.00000 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 Nb NPT= 781 R0=.000010000 RMT= 1.82 Z: 41.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -3: X=0.24710000 Y=0.23245000 Z=0.00000000 MULT= 4 ISPLIT= 8 -3: X=0.75290000 Y=0.76755000 Z=0.00000000 -3: X=0.75290000 Y=0.23245000 Z=0.50000000 -3: X=0.24710000 Y=0.76755000 Z=0.50000000 Nb NPT= 781 R0=.000010000 RMT= 1.82 Z: 41.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -4: X=0.01070000 Y=0.17140000 Z=0.00000000 MULT= 4 ISPLIT= 8 -4: X=0.98930000 Y=0.82860000 Z=0.00000000 -4: X=0.98930000 Y=0.17140000 Z=0.50000000 -4: X=0.01070000 Y=0.82860000 Z=0.50000000 O NPT= 781 R0=.000100000 RMT= 1.65 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=0.38620000 Y=0.07210000 Z=0.00000000 MULT= 4 ISPLIT= 8 -5: X=0.61380000 Y=0.92790000 Z=0.00000000 -5: X=0.61380000 Y=0.07210000 Z=0.50000000 -5: X=0.38620000 Y=0.92790000 Z=0.50000000 O NPT= 781 R0=.000100000 RMT= 1.65 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=0.19180000 Y=0.35690000 Z=0.20070000 MULT= 8 ISPLIT= 8 -6: X=0.80820000 Y=0.64310000 Z=0.79930000 -6: X=0.19180000 Y=0.35690000 Z=0.79930000 -6: X=0.80820000 Y=0.64310000 Z=0.20070000 -6: X=0.80820000 Y=0.35690000 Z=0.70070000 -6: X=0.19180000 Y=0.64310000 Z=0.29930000 -6: X=0.80820000 Y=0.35690000 Z=0.29930000 -6: X=0.19180000 Y=0.64310000 Z=0.70070000 O NPT= 781 R0=.000100000 RMT= 1.65 Z: 8.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000