CXY LATTICE,NONEQUIV.ATOMS 2 64 Cmca MODE OF CALC=RELA unit=bohr 17.710513 10.488169 10.446028 90.000000 90.000000 90.000000 ATOM -1: X=0.28930000 Y=0.00000000 Z=0.00000000 MULT= 4 ISPLIT= 8 -1: X=0.71070000 Y=0.00000000 Z=0.00000000 -1: X=0.28930000 Y=0.50000000 Z=0.50000000 -1: X=0.71070000 Y=0.50000000 Z=0.50000000 Rb NPT= 781 R0=.000010000 RMT= 2.50000 Z: 37.00000 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=0.17040000 Z=0.18230000 MULT= 4 ISPLIT= 8 -2: X=0.00000000 Y=0.82960000 Z=0.81770000 -2: X=0.00000000 Y=0.67040000 Z=0.31770000 -2: X=0.00000000 Y=0.32960000 Z=0.68230000 Rb NPT= 781 R0=.000010000 RMT= 2.50000 Z: 37.00000 LOCAL ROT MATRIX: 0.0000000 0.0000000 1.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000