R LATTICE,NONEQUIV.ATOMS 9 167 R-3c MODE OF CALC=RELA unit=bohr 18.308046 18.308046109.797435 90.000000 90.000000120.000000 ATOM -1: X=0.18888000 Y=0.99987000 Z=0.87056000 MULT=12 ISPLIT= 8 -1: X=0.81112000 Y=0.00013000 Z=0.12944000 -1: X=0.99987000 Y=0.87056000 Z=0.18888000 -1: X=0.00013000 Y=0.12944000 Z=0.81112000 -1: X=0.68888000 Y=0.37056000 Z=0.49987000 -1: X=0.31112000 Y=0.62944000 Z=0.50013000 -1: X=0.87056000 Y=0.18888000 Z=0.99987000 -1: X=0.12944000 Y=0.81112000 Z=0.00013000 -1: X=0.37056000 Y=0.49987000 Z=0.68888000 -1: X=0.62944000 Y=0.50013000 Z=0.31112000 -1: X=0.49987000 Y=0.68888000 Z=0.37056000 -1: X=0.50013000 Y=0.31112000 Z=0.62944000 Mo NPT= 781 R0=.000010000 RMT= 2.38 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=0.36373000 Y=0.22251000 Z=0.04574000 MULT=12 ISPLIT= 8 -2: X=0.63627000 Y=0.77749000 Z=0.95426000 -2: X=0.22251000 Y=0.04574000 Z=0.36373000 -2: X=0.77749000 Y=0.95426000 Z=0.63627000 -2: X=0.86373000 Y=0.54574000 Z=0.72251000 -2: X=0.13627000 Y=0.45426000 Z=0.27749000 -2: X=0.04574000 Y=0.36373000 Z=0.22251000 -2: X=0.95426000 Y=0.63627000 Z=0.77749000 -2: X=0.54574000 Y=0.72251000 Z=0.86373000 -2: X=0.45426000 Y=0.27749000 Z=0.13627000 -2: X=0.72251000 Y=0.86373000 Z=0.54574000 -2: X=0.27749000 Y=0.13627000 Z=0.45426000 Mo NPT= 781 R0=.000010000 RMT= 2.38 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=0.40973000 Y=0.09027000 Z=0.25000000 MULT= 6 ISPLIT= 8 -3: X=0.59027000 Y=0.90973000 Z=0.75000000 -3: X=0.09027000 Y=0.25000000 Z=0.40973000 -3: X=0.90973000 Y=0.75000000 Z=0.59027000 -3: X=0.25000000 Y=0.40973000 Z=0.09027000 -3: X=0.75000000 Y=0.59027000 Z=0.90973000 Mo NPT= 781 R0=.000010000 RMT= 2.38 Z: 42.00000 LOCAL ROT MATRIX: 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 1.0000000 0.0000000 0.0000000 ATOM -4: X=0.05668000 Y=0.30339000 Z=0.68982000 MULT=12 ISPLIT= 8 -4: X=0.94332000 Y=0.69661000 Z=0.31018000 -4: X=0.30339000 Y=0.68982000 Z=0.05668000 -4: X=0.69661000 Y=0.31018000 Z=0.94332000 -4: X=0.55668000 Y=0.18982000 Z=0.80339000 -4: X=0.44332000 Y=0.81018000 Z=0.19661000 -4: X=0.68982000 Y=0.05668000 Z=0.30339000 -4: X=0.31018000 Y=0.94332000 Z=0.69661000 -4: X=0.18982000 Y=0.80339000 Z=0.55668000 -4: X=0.81018000 Y=0.19661000 Z=0.44332000 -4: X=0.80339000 Y=0.55668000 Z=0.18982000 -4: X=0.19661000 Y=0.44332000 Z=0.81018000 Se NPT= 781 R0=.000050000 RMT= 2.38 Z: 34.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -5: X=0.53807000 Y=0.92007000 Z=0.18467000 MULT=12 ISPLIT= 8 -5: X=0.46193000 Y=0.07993000 Z=0.81533000 -5: X=0.92007000 Y=0.18467000 Z=0.53807000 -5: X=0.07993000 Y=0.81533000 Z=0.46193000 -5: X=0.03807000 Y=0.68467000 Z=0.42007000 -5: X=0.96193000 Y=0.31533000 Z=0.57993000 -5: X=0.18467000 Y=0.53807000 Z=0.92007000 -5: X=0.81533000 Y=0.46193000 Z=0.07993000 -5: X=0.68467000 Y=0.42007000 Z=0.03807000 -5: X=0.31533000 Y=0.57993000 Z=0.96193000 -5: X=0.42007000 Y=0.03807000 Z=0.68467000 -5: X=0.57993000 Y=0.96193000 Z=0.31533000 Se NPT= 781 R0=.000050000 RMT= 2.38 Z: 34.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -6: X=0.94019000 Y=0.55981000 Z=0.25000000 MULT= 6 ISPLIT= 8 -6: X=0.05981000 Y=0.44019000 Z=0.75000000 -6: X=0.55981000 Y=0.25000000 Z=0.94019000 -6: X=0.44019000 Y=0.75000000 Z=0.05981000 -6: X=0.25000000 Y=0.94019000 Z=0.55981000 -6: X=0.75000000 Y=0.05981000 Z=0.44019000 Se NPT= 781 R0=.000050000 RMT= 2.38 Z: 34.00000 LOCAL ROT MATRIX: 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 1.0000000 0.0000000 0.0000000 ATOM -7: X=0.05457000 Y=0.05457000 Z=0.05457000 MULT= 4 ISPLIT= 4 -7: X=0.94543000 Y=0.94543000 Z=0.94543000 -7: X=0.55457000 Y=0.55457000 Z=0.55457000 -7: X=0.44543000 Y=0.44543000 Z=0.44543000 Se NPT= 781 R0=.000050000 RMT= 2.38 Z: 34.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -8: X=0.17609000 Y=0.17609000 Z=0.17609000 MULT= 4 ISPLIT= 4 -8: X=0.82391000 Y=0.82391000 Z=0.82391000 -8: X=0.67609000 Y=0.67609000 Z=0.67609000 -8: X=0.32391000 Y=0.32391000 Z=0.32391000 Se NPT= 781 R0=.000050000 RMT= 2.38 Z: 34.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -9: X=0.11425000 Y=0.11425000 Z=0.11425000 MULT= 4 ISPLIT= 4 -9: X=0.88575000 Y=0.88575000 Z=0.88575000 -9: X=0.61425000 Y=0.61425000 Z=0.61425000 -9: X=0.38575000 Y=0.38575000 Z=0.38575000 In NPT= 781 R0=.000010000 RMT= 2.50000 Z: 49.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000