H LATTICE,NONEQUIV.ATOMS 6 163 P-31c MODE OF CALC=RELA unit=bohr 17.158146 17.158146 31.014185 90.000000 90.000000120.000000 ATOM -1: X=0.50328000 Y=0.34725000 Z=0.04272000 MULT=12 ISPLIT= 8 -1: X=0.49672000 Y=0.65275000 Z=0.95728000 -1: X=0.65275000 Y=0.15603000 Z=0.04272000 -1: X=0.34725000 Y=0.84397000 Z=0.95728000 -1: X=0.34725000 Y=0.50328000 Z=0.54272000 -1: X=0.65275000 Y=0.49672000 Z=0.45728000 -1: X=0.84397000 Y=0.49672000 Z=0.04272000 -1: X=0.15603000 Y=0.50328000 Z=0.95728000 -1: X=0.49672000 Y=0.84397000 Z=0.54272000 -1: X=0.50328000 Y=0.15603000 Z=0.45728000 -1: X=0.15603000 Y=0.65275000 Z=0.54272000 -1: X=0.84397000 Y=0.34725000 Z=0.45728000 Mo NPT= 781 R0=.000010000 RMT= 2.41 Z: 42.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -2: X=0.49413000 Y=0.16326000 Z=0.18448000 MULT=12 ISPLIT= 8 -2: X=0.50587000 Y=0.83674000 Z=0.81552000 -2: X=0.83674000 Y=0.33087000 Z=0.18448000 -2: X=0.16326000 Y=0.66913000 Z=0.81552000 -2: X=0.16326000 Y=0.49413000 Z=0.68448000 -2: X=0.83674000 Y=0.50587000 Z=0.31552000 -2: X=0.66913000 Y=0.50587000 Z=0.18448000 -2: X=0.33087000 Y=0.49413000 Z=0.81552000 -2: X=0.50587000 Y=0.66913000 Z=0.68448000 -2: X=0.49413000 Y=0.33087000 Z=0.31552000 -2: X=0.33087000 Y=0.83674000 Z=0.68448000 -2: X=0.66913000 Y=0.16326000 Z=0.31552000 Mo NPT= 781 R0=.000010000 RMT= 2.41 Z: 42.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -3: X=0.34505000 Y=0.03902000 Z=0.05834000 MULT=12 ISPLIT= 8 -3: X=0.65495000 Y=0.96098000 Z=0.94166000 -3: X=0.96098000 Y=0.30603000 Z=0.05834000 -3: X=0.03902000 Y=0.69397000 Z=0.94166000 -3: X=0.03902000 Y=0.34505000 Z=0.55834000 -3: X=0.96098000 Y=0.65495000 Z=0.44166000 -3: X=0.69397000 Y=0.65495000 Z=0.05834000 -3: X=0.30603000 Y=0.34505000 Z=0.94166000 -3: X=0.65495000 Y=0.69397000 Z=0.55834000 -3: X=0.34505000 Y=0.30603000 Z=0.44166000 -3: X=0.30603000 Y=0.96098000 Z=0.55834000 -3: X=0.69397000 Y=0.03902000 Z=0.44166000 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 -4: X=0.35662000 Y=0.01687000 Z=0.31909000 MULT=12 ISPLIT= 8 -4: X=0.64338000 Y=0.98313000 Z=0.68091000 -4: X=0.98313000 Y=0.33975000 Z=0.31909000 -4: X=0.01687000 Y=0.66025000 Z=0.68091000 -4: X=0.01687000 Y=0.35662000 Z=0.81909000 -4: X=0.98313000 Y=0.64338000 Z=0.18091000 -4: X=0.66025000 Y=0.64338000 Z=0.31909000 -4: X=0.33975000 Y=0.35662000 Z=0.68091000 -4: X=0.64338000 Y=0.66025000 Z=0.81909000 -4: X=0.35662000 Y=0.33975000 Z=0.18091000 -4: X=0.33975000 Y=0.98313000 Z=0.81909000 -4: X=0.66025000 Y=0.01687000 Z=0.18091000 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 -5: X=0.33333333 Y=0.66666667 Z=0.06795000 MULT= 4 ISPLIT= 4 -5: X=0.66666667 Y=0.33333333 Z=0.93205000 -5: X=0.66666667 Y=0.33333333 Z=0.56795000 -5: X=0.33333333 Y=0.66666667 Z=0.43205000 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 -6: X=0.33333333 Y=0.66666667 Z=0.25000000 MULT= 2 ISPLIT= 4 -6: X=0.66666667 Y=0.33333333 Z=0.75000000 K NPT= 781 R0=.000050000 RMT= 2.50000 Z: 19.00000 LOCAL ROT MATRIX: 0.0000000 1.0000000 0.0000000 -1.0000000 0.0000000 0.0000000 0.0000000 0.0000000 1.0000000