R LATTICE,NONEQUIV.ATOMS 4 148 R-3 MODE OF CALC=RELA unit=bohr 27.465282 27.465282 18.870802 90.000000 90.000000120.000000 ATOM -1: X=0.31310000 Y=0.77047000 Z=0.92051000 MULT= 6 ISPLIT= 8 -1: X=0.68690000 Y=0.22953000 Z=0.07949000 -1: X=0.77047000 Y=0.92051000 Z=0.31310000 -1: X=0.22953000 Y=0.07949000 Z=0.68690000 -1: X=0.92051000 Y=0.31310000 Z=0.77047000 -1: X=0.07949000 Y=0.68690000 Z=0.22953000 I NPT= 781 R0=.000010000 RMT= 2.50000 Z: 53.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -2: X=0.37813000 Y=0.45408000 Z=0.14879000 MULT= 6 ISPLIT= 8 -2: X=0.62187000 Y=0.54592000 Z=0.85121000 -2: X=0.45408000 Y=0.14879000 Z=0.37813000 -2: X=0.54592000 Y=0.85121000 Z=0.62187000 -2: X=0.14879000 Y=0.37813000 Z=0.45408000 -2: X=0.85121000 Y=0.62187000 Z=0.54592000 I NPT= 781 R0=.000010000 RMT= 2.50000 Z: 53.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -3: X=0.28094000 Y=0.09314000 Z=0.02972000 MULT= 6 ISPLIT= 8 -3: X=0.71906000 Y=0.90686000 Z=0.97028000 -3: X=0.09314000 Y=0.02972000 Z=0.28094000 -3: X=0.90686000 Y=0.97028000 Z=0.71906000 -3: X=0.02972000 Y=0.28094000 Z=0.09314000 -3: X=0.97028000 Y=0.71906000 Z=0.90686000 Zr NPT= 781 R0=.000010000 RMT= 2.46 Z: 40.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -4: X=0.00000000 Y=0.00000000 Z=0.00000000 MULT= 1 ISPLIT= 4 B NPT= 781 R0=.000100000 RMT= 1.91 Z: 5.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000