CXY LATTICE,NONEQUIV.ATOMS 12 63 Cmcm MODE OF CALC=RELA unit=bohr 7.736539 58.696783 15.435283 90.000000 90.000000 90.000000 ATOM -1: X=0.00000000 Y=0.57990000 Z=0.00140000 MULT= 4 ISPLIT= 8 -1: X=0.00000000 Y=0.42010000 Z=0.99860000 -1: X=0.00000000 Y=0.57990000 Z=0.49860000 -1: X=0.00000000 Y=0.42010000 Z=0.50140000 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=0.19390000 Z=0.00550000 MULT= 4 ISPLIT= 8 -2: X=0.00000000 Y=0.80610000 Z=0.99450000 -2: X=0.00000000 Y=0.19390000 Z=0.49450000 -2: X=0.00000000 Y=0.80610000 Z=0.50550000 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=0.49980000 Z=0.25000000 MULT= 2 ISPLIT= 8 -3: X=0.00000000 Y=0.50020000 Z=0.75000000 Pd NPT= 781 R0=.000010000 RMT= 2.45 Z: 46.00000 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=0.11920000 Z=0.25000000 MULT= 2 ISPLIT= 8 -4: X=0.00000000 Y=0.88080000 Z=0.75000000 Pd NPT= 781 R0=.000010000 RMT= 2.45 Z: 46.00000 LOCAL ROT MATRIX: 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 1.0000000 0.0000000 0.0000000 ATOM -5: X=0.00000000 Y=0.87900000 Z=0.25000000 MULT= 2 ISPLIT= 8 -5: X=0.00000000 Y=0.12100000 Z=0.75000000 Pd NPT= 781 R0=.000010000 RMT= 2.45 Z: 46.00000 LOCAL ROT MATRIX: 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 1.0000000 0.0000000 0.0000000 ATOM -6: X=0.00000000 Y=0.00000000 Z=0.00000000 MULT= 2 ISPLIT= 8 -6: X=0.00000000 Y=0.00000000 Z=0.50000000 Pd NPT= 781 R0=.000010000 RMT= 2.45 Z: 46.00000 LOCAL ROT MATRIX: 0.0000000 0.0000000 1.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 ATOM -7: X=0.00000000 Y=0.73420000 Z=0.25000000 MULT= 2 ISPLIT= 8 -7: X=0.00000000 Y=0.26580000 Z=0.75000000 Pd NPT= 781 R0=.000010000 RMT= 2.45 Z: 46.00000 LOCAL ROT MATRIX: 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 1.0000000 0.0000000 0.0000000 ATOM -8: X=0.00000000 Y=0.04440000 Z=0.25000000 MULT= 2 ISPLIT= 8 -8: X=0.00000000 Y=0.95560000 Z=0.75000000 P NPT= 781 R0=.000100000 RMT= 1.91 Z: 15.00000 LOCAL ROT MATRIX: 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 1.0000000 0.0000000 0.0000000 ATOM -9: X=0.00000000 Y=0.95440000 Z=0.25000000 MULT= 2 ISPLIT= 8 -9: X=0.00000000 Y=0.04560000 Z=0.75000000 P NPT= 781 R0=.000100000 RMT= 1.91 Z: 15.00000 LOCAL ROT MATRIX: 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 1.0000000 0.0000000 0.0000000 ATOM -10: X=0.00000000 Y=0.34260000 Z=0.25000000 MULT= 2 ISPLIT= 8 -10: X=0.00000000 Y=0.65740000 Z=0.75000000 P NPT= 781 R0=.000100000 RMT= 1.91 Z: 15.00000 LOCAL ROT MATRIX: 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 1.0000000 0.0000000 0.0000000 ATOM -11: X=0.00000000 Y=0.65730000 Z=0.25000000 MULT= 2 ISPLIT= 8 -11: X=0.00000000 Y=0.34270000 Z=0.75000000 P NPT= 781 R0=.000100000 RMT= 1.91 Z: 15.00000 LOCAL ROT MATRIX: 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 1.0000000 0.0000000 0.0000000 ATOM -12: X=0.00000000 Y=0.27100000 Z=0.25000000 MULT= 2 ISPLIT= 8 -12: X=0.00000000 Y=0.72900000 Z=0.75000000 P NPT= 781 R0=.000100000 RMT= 1.91 Z: 15.00000 LOCAL ROT MATRIX: 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 1.0000000 0.0000000 0.0000000