P LATTICE,NONEQUIV.ATOMS 4 62 Pnma MODE OF CALC=RELA unit=bohr 11.195871 14.487207 9.459780 90.000000 90.000000 90.000000 ATOM -1: X=0.00000000 Y=0.00000000 Z=0.00000000 MULT= 4 ISPLIT= 8 -1: X=0.50000000 Y=0.00000000 Z=0.50000000 -1: X=0.50000000 Y=0.50000000 Z=0.50000000 -1: X=0.00000000 Y=0.50000000 Z=0.00000000 Mg NPT= 781 R0=.000100000 RMT= 1.97 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=0.02340000 Y=0.25000000 Z=0.51780000 MULT= 4 ISPLIT= 8 -2: X=0.97660000 Y=0.75000000 Z=0.48220000 -2: X=0.52340000 Y=0.25000000 Z=0.98220000 -2: X=0.47660000 Y=0.75000000 Z=0.01780000 Se NPT= 781 R0=.000050000 RMT= 1.69 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 -3: X=0.07000000 Y=0.25000000 Z=0.18010000 MULT= 4 ISPLIT= 8 -3: X=0.93000000 Y=0.75000000 Z=0.81990000 -3: X=0.57000000 Y=0.25000000 Z=0.31990000 -3: X=0.43000000 Y=0.75000000 Z=0.68010000 O NPT= 781 R0=.000100000 RMT= 1.53 Z: 8.00000 LOCAL ROT MATRIX: 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 1.0000000 0.0000000 0.0000000 ATOM -4: X=0.18230000 Y=0.07950000 Z=0.63790000 MULT= 8 ISPLIT= 8 -4: X=0.81770000 Y=0.92050000 Z=0.36210000 -4: X=0.68230000 Y=0.07950000 Z=0.86210000 -4: X=0.31770000 Y=0.92050000 Z=0.13790000 -4: X=0.31770000 Y=0.57950000 Z=0.13790000 -4: X=0.68230000 Y=0.42050000 Z=0.86210000 -4: X=0.81770000 Y=0.57950000 Z=0.36210000 -4: X=0.18230000 Y=0.42050000 Z=0.63790000 O NPT= 781 R0=.000100000 RMT= 1.53 Z: 8.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000