P LATTICE,NONEQUIV.ATOMS 4 2 P-1 MODE OF CALC=RELA unit=bohr 12.453295 12.774549 13.341467106.080000101.870000 92.790000 ATOM -1: X=0.69800000 Y=0.10100000 Z=0.28600000 MULT= 2 ISPLIT= 8 -1: X=0.30200000 Y=0.89900000 Z=0.71400000 Hg NPT= 781 R0=.000005000 RMT= 2.50000 Z: 80.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -2: X=0.37700000 Y=0.30300000 Z=0.04900000 MULT= 2 ISPLIT= 8 -2: X=0.62300000 Y=0.69700000 Z=0.95100000 Hg NPT= 781 R0=.000005000 RMT= 2.50000 Z: 80.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -3: X=0.21900000 Y=0.34700000 Z=0.51100000 MULT= 2 ISPLIT= 8 -3: X=0.78100000 Y=0.65300000 Z=0.48900000 K NPT= 781 R0=.000050000 RMT= 2.50000 Z: 19.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -4: X=0.17500000 Y=0.79400000 Z=0.16600000 MULT= 2 ISPLIT= 8 -4: X=0.82500000 Y=0.20600000 Z=0.83400000 K NPT= 781 R0=.000050000 RMT= 2.50000 Z: 19.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000