P LATTICE,NONEQUIV.ATOMS 4 62 Pnma MODE OF CALC=RELA unit=bohr 10.493082 14.836807 10.465681 90.000000 90.000000 90.000000 ATOM -1: X=0.00980000 Y=0.25000000 Z=0.49660000 MULT= 4 ISPLIT= 8 -1: X=0.99020000 Y=0.75000000 Z=0.50340000 -1: X=0.50980000 Y=0.25000000 Z=0.00340000 -1: X=0.49020000 Y=0.75000000 Z=0.99660000 Na NPT= 781 R0=.000100000 RMT= 2.28 Z: 11.00000 LOCAL ROT MATRIX: 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 1.0000000 0.0000000 0.0000000 ATOM -2: X=0.00000000 Y=0.00000000 Z=0.00000000 MULT= 4 ISPLIT= 8 -2: X=0.50000000 Y=0.00000000 Z=0.50000000 -2: X=0.50000000 Y=0.50000000 Z=0.50000000 -2: X=0.00000000 Y=0.50000000 Z=0.00000000 Mg NPT= 781 R0=.000100000 RMT= 1.81 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 -3: X=0.49520000 Y=0.25000000 Z=0.54390000 MULT= 4 ISPLIT= 8 -3: X=0.50480000 Y=0.75000000 Z=0.45610000 -3: X=0.99520000 Y=0.25000000 Z=0.95610000 -3: X=0.00480000 Y=0.75000000 Z=0.04390000 F NPT= 781 R0=.000100000 RMT= 1.90 Z: 9.00000 LOCAL ROT MATRIX: 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 1.0000000 0.0000000 0.0000000 ATOM -4: X=0.28310000 Y=0.02210000 Z=0.21640000 MULT= 8 ISPLIT= 8 -4: X=0.71690000 Y=0.97790000 Z=0.78360000 -4: X=0.78310000 Y=0.02210000 Z=0.28360000 -4: X=0.21690000 Y=0.97790000 Z=0.71640000 -4: X=0.21690000 Y=0.52210000 Z=0.71640000 -4: X=0.78310000 Y=0.47790000 Z=0.28360000 -4: X=0.71690000 Y=0.52210000 Z=0.78360000 -4: X=0.28310000 Y=0.47790000 Z=0.21640000 F NPT= 781 R0=.000100000 RMT= 1.90 Z: 9.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000