CXY LATTICE,NONEQUIV.ATOMS 3 63 Cmcm MODE OF CALC=RELA unit=bohr 8.615261 26.013970 12.746203 90.000000 90.000000 90.000000 ATOM -1: X=0.00000000 Y=0.45173000 Z=0.25000000 MULT= 2 ISPLIT=15 -1: X=0.00000000 Y=0.54827000 Z=0.75000000 La NPT= 781 R0=.000010000 RMT= 2.00000 Z: 57.00000 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=0.72565000 Z=0.25000000 MULT= 2 ISPLIT=15 -2: X=0.00000000 Y=0.27435000 Z=0.75000000 La NPT= 781 R0=.000010000 RMT= 2.00000 Z: 57.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -3: X=0.00000000 Y=0.09794000 Z=0.05572000 MULT= 4 ISPLIT=15 -3: X=0.00000000 Y=0.90206000 Z=0.94428000 -3: X=0.00000000 Y=0.09794000 Z=0.44428000 -3: X=0.00000000 Y=0.90206000 Z=0.55572000 Ge NPT= 781 R0=.000050000 RMT= 2.00000 Z: 32.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000