P LATTICE,NONEQUIV.ATOMS 3 58 Pnnm MODE OF CALC=RELA unit=bohr 9.975108 12.114656 7.045466 90.000000 90.000000 90.000000 ATOM -1: X=0.60990000 Y=0.20970000 Z=0.00000000 MULT= 4 ISPLIT= 8 -1: X=0.39010000 Y=0.79030000 Z=0.00000000 -1: X=0.89010000 Y=0.70970000 Z=0.50000000 -1: X=0.10990000 Y=0.29030000 Z=0.50000000 Mg NPT= 781 R0=.000100000 RMT= 2.17 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=0.00000000 Y=0.00000000 Z=0.00000000 MULT= 2 ISPLIT= 8 -2: X=0.50000000 Y=0.50000000 Z=0.50000000 C NPT= 781 R0=.000100000 RMT= 1.25 Z: 6.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -3: X=0.20700000 Y=0.11880000 Z=0.00000000 MULT= 4 ISPLIT= 8 -3: X=0.79300000 Y=0.88120000 Z=0.00000000 -3: X=0.29300000 Y=0.61880000 Z=0.50000000 -3: X=0.70700000 Y=0.38120000 Z=0.50000000 C NPT= 781 R0=.000100000 RMT= 1.25 Z: 6.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000