P LATTICE,NONEQUIV.ATOMS 3 14 P21/n MODE OF CALC=RELA unit=bohr 14.222079 9.720751 9.609257 90.000000 90.000000 98.660000 ATOM -1: X=0.00000000 Y=0.00000000 Z=0.00000000 MULT= 2 ISPLIT= 8 -1: X=0.50000000 Y=0.50000000 Z=0.50000000 Mg NPT= 781 R0=.000100000 RMT= 2.18 Z: 12.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -2: X=0.25390000 Y=0.25190000 Z=0.29280000 MULT= 4 ISPLIT= 8 -2: X=0.74610000 Y=0.74810000 Z=0.70720000 -2: X=0.24610000 Y=0.24810000 Z=0.79280000 -2: X=0.75390000 Y=0.75190000 Z=0.20720000 P NPT= 781 R0=.000100000 RMT= 1.97 Z: 15.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -3: X=0.40130000 Y=0.60360000 Z=0.10960000 MULT= 4 ISPLIT= 8 -3: X=0.59870000 Y=0.39640000 Z=0.89040000 -3: X=0.09870000 Y=0.89640000 Z=0.60960000 -3: X=0.90130000 Y=0.10360000 Z=0.39040000 P NPT= 781 R0=.000100000 RMT= 1.97 Z: 15.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000