CXY LATTICE,NONEQUIV.ATOMS 4 63 Cmcm MODE OF CALC=RELA unit=bohr 6.767865 34.136391 9.295563 90.000000 90.000000 90.000000 ATOM -1: X=0.00000000 Y=0.04026000 Z=0.25000000 MULT= 2 ISPLIT= 8 -1: X=0.00000000 Y=0.95974000 Z=0.75000000 Au NPT= 781 R0=.000005000 RMT= 2.50000 Z: 79.00000 LOCAL ROT MATRIX: 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 1.0000000 0.0000000 0.0000000 ATOM -2: X=0.00000000 Y=0.39767000 Z=0.25000000 MULT= 2 ISPLIT= 8 -2: X=0.00000000 Y=0.60233000 Z=0.75000000 Ca NPT= 781 R0=.000050000 RMT= 2.34 Z: 20.00000 LOCAL ROT MATRIX: 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 1.0000000 0.0000000 0.0000000 ATOM -3: X=0.00000000 Y=0.21499000 Z=0.25000000 MULT= 2 ISPLIT= 8 -3: X=0.00000000 Y=0.78501000 Z=0.75000000 Ca NPT= 781 R0=.000050000 RMT= 2.34 Z: 20.00000 LOCAL ROT MATRIX: 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 1.0000000 0.0000000 0.0000000 ATOM -4: X=0.00000000 Y=0.80663000 Z=0.25000000 MULT= 2 ISPLIT= 8 -4: X=0.00000000 Y=0.19337000 Z=0.75000000 N NPT= 781 R0=.000100000 RMT= 2.23 Z: 7.00000 LOCAL ROT MATRIX: 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 1.0000000 0.0000000 0.0000000