P LATTICE,NONEQUIV.ATOMS 4 62 Pnma MODE OF CALC=RELA unit=bohr 9.202966 12.816123 8.883603 90.000000 90.000000 90.000000 ATOM -1: X=0.05900000 Y=0.25000000 Z=0.48040000 MULT= 4 ISPLIT= 8 -1: X=0.94100000 Y=0.75000000 Z=0.51960000 -1: X=0.55900000 Y=0.25000000 Z=0.01960000 -1: X=0.44100000 Y=0.75000000 Z=0.98040000 Mg NPT= 781 R0=.000100000 RMT= 1.88 Z: 12.00000 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 Si NPT= 781 R0=.000100000 RMT= 1.53 Z: 14.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -3: X=0.46790000 Y=0.25000000 Z=0.60460000 MULT= 4 ISPLIT= 8 -3: X=0.53210000 Y=0.75000000 Z=0.39540000 -3: X=0.96790000 Y=0.25000000 Z=0.89540000 -3: X=0.03210000 Y=0.75000000 Z=0.10460000 O NPT= 781 R0=.000100000 RMT= 1.77 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=0.29970000 Y=0.05360000 Z=0.19330000 MULT= 8 ISPLIT= 8 -4: X=0.70030000 Y=0.94640000 Z=0.80670000 -4: X=0.79970000 Y=0.05360000 Z=0.30670000 -4: X=0.20030000 Y=0.94640000 Z=0.69330000 -4: X=0.20030000 Y=0.55360000 Z=0.69330000 -4: X=0.79970000 Y=0.44640000 Z=0.30670000 -4: X=0.70030000 Y=0.55360000 Z=0.80670000 -4: X=0.29970000 Y=0.44640000 Z=0.19330000 O NPT= 781 R0=.000100000 RMT= 1.77 Z: 8.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000