CXY LATTICE,NONEQUIV.ATOMS 5 36 Cmc21 MODE OF CALC=RELA unit=bohr 8.156625 31.192386 13.496046 90.000000 90.000000 90.000000 ATOM -1: X=0.00000000 Y=0.30024000 Z=0.56610000 MULT= 2 ISPLIT= 8 -1: X=0.00000000 Y=0.69976000 Z=0.06610000 Ca NPT= 781 R0=.000050000 RMT= 2.50000 Z: 20.00000 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=0.46813000 Z=0.22903000 MULT= 2 ISPLIT= 8 -2: X=0.00000000 Y=0.53187000 Z=0.72903000 Ca NPT= 781 R0=.000050000 RMT= 2.50000 Z: 20.00000 LOCAL ROT MATRIX: 0.0000000 0.0000000 1.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 ATOM -3: X=0.00000000 Y=0.09918000 Z=0.39284000 MULT= 2 ISPLIT= 8 -3: X=0.00000000 Y=0.90082000 Z=0.89284000 Cd NPT= 781 R0=.000010000 RMT= 2.50000 Z: 48.00000 LOCAL ROT MATRIX: 0.0000000 0.0000000 1.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 ATOM -4: X=0.00000000 Y=0.06407000 Z=0.01647000 MULT= 2 ISPLIT= 8 -4: X=0.00000000 Y=0.93593000 Z=0.51647000 As NPT= 781 R0=.000050000 RMT= 2.43 Z: 33.00000 LOCAL ROT MATRIX: 0.0000000 0.0000000 1.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 ATOM -5: X=0.00000000 Y=0.32003000 Z=0.00001000 MULT= 2 ISPLIT= 8 -5: X=0.00000000 Y=0.67997000 Z=0.50001000 As NPT= 781 R0=.000050000 RMT= 2.43 Z: 33.00000 LOCAL ROT MATRIX: 0.0000000 0.0000000 1.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000