P LATTICE,NONEQUIV.ATOMS 7 2 P-1 MODE OF CALC=RELA unit=bohr 8.867162 8.982813 15.141431 76.597000 76.478000 61.922000 ATOM -1: X=0.00000000 Y=0.00000000 Z=0.00000000 MULT= 1 ISPLIT= 8 Ag NPT= 781 R0=.000010000 RMT= 2.11 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=0.50000000 Z=0.50000000 MULT= 1 ISPLIT= 8 Ag NPT= 781 R0=.000010000 RMT= 2.11 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 -3: X=0.15930000 Y=0.32760000 Z=0.25080000 MULT= 2 ISPLIT= 8 -3: X=0.84070000 Y=0.67240000 Z=0.74920000 S NPT= 781 R0=.000100000 RMT= 1.31 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=0.07870000 Y=0.34560000 Z=0.80200000 MULT= 2 ISPLIT= 8 -4: X=0.92130000 Y=0.65440000 Z=0.19800000 O NPT= 781 R0=.000100000 RMT= 1.37 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=0.42860000 Y=0.33700000 Z=0.29890000 MULT= 2 ISPLIT= 8 -5: X=0.57140000 Y=0.66300000 Z=0.70110000 O NPT= 781 R0=.000100000 RMT= 1.37 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=0.27490000 Y=0.14200000 Z=0.10720000 MULT= 2 ISPLIT= 8 -6: X=0.72510000 Y=0.85800000 Z=0.89280000 O NPT= 781 R0=.000100000 RMT= 1.37 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 -7: X=0.00170000 Y=0.17130000 Z=0.40290000 MULT= 2 ISPLIT= 8 -7: X=0.99830000 Y=0.82870000 Z=0.59710000 O NPT= 781 R0=.000100000 RMT= 1.37 Z: 8.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000