CXY LATTICE,NONEQUIV.ATOMS 4 36 Cmc21 MODE OF CALC=RELA unit=bohr 18.380232 10.663725 8.938783 90.000000 90.000000 90.000000 ATOM -1: X=0.33470000 Y=0.16690000 Z=0.03330000 MULT= 4 ISPLIT= 8 -1: X=0.66530000 Y=0.83310000 Z=0.53330000 -1: X=0.66530000 Y=0.16690000 Z=0.03330000 -1: X=0.33470000 Y=0.83310000 Z=0.53330000 Mg NPT= 781 R0=.000100000 RMT= 1.94 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=0.16020000 Z=0.01330000 MULT= 2 ISPLIT= 8 -2: X=0.00000000 Y=0.83980000 Z=0.51330000 P NPT= 781 R0=.000100000 RMT= 1.52 Z: 15.00000 LOCAL ROT MATRIX: 0.0000000 0.0000000 1.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 ATOM -3: X=0.14480000 Y=0.30600000 Z=0.07560000 MULT= 4 ISPLIT= 8 -3: X=0.85520000 Y=0.69400000 Z=0.57560000 -3: X=0.85520000 Y=0.30600000 Z=0.07560000 -3: X=0.14480000 Y=0.69400000 Z=0.57560000 N NPT= 781 R0=.000100000 RMT= 1.60 Z: 7.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -4: X=0.00000000 Y=0.11730000 Z=0.64900000 MULT= 2 ISPLIT= 8 -4: X=0.00000000 Y=0.88270000 Z=0.14900000 N NPT= 781 R0=.000100000 RMT= 1.60 Z: 7.00000 LOCAL ROT MATRIX: 0.0000000 0.0000000 1.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000