CXY LATTICE,NONEQUIV.ATOMS 2 36 Cmc21 MODE OF CALC=RELA unit=bohr 8.016218 23.281426 8.860926 90.000000 90.000000 90.000000 ATOM -1: X=0.00000000 Y=0.38806000 Z=0.25000000 MULT= 2 ISPLIT= 8 -1: X=0.00000000 Y=0.61194000 Z=0.75000000 In NPT= 781 R0=.000010000 RMT= 2.50000 Z: 49.00000 LOCAL ROT MATRIX: 0.0000000 0.0000000 1.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 ATOM -2: X=0.00000000 Y=0.15510000 Z=0.23400000 MULT= 2 ISPLIT= 8 -2: X=0.00000000 Y=0.84490000 Z=0.73400000 Cl NPT= 781 R0=.000100000 RMT= 2.49 Z: 17.00000 LOCAL ROT MATRIX: 0.0000000 0.0000000 1.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000