CXY LATTICE,NONEQUIV.ATOMS 16 65 Cmmm MODE OF CALC=RELA unit=bohr 23.580948 39.552157 7.864851 90.000000 90.000000 90.000000 ATOM -1: X=0.50000000 Y=0.00000000 Z=0.50000000 MULT= 1 ISPLIT= 8 Ba NPT= 781 R0=.000010000 RMT= 2.50000 Z: 56.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -2: X=0.00000000 Y=0.29880000 Z=0.50000000 MULT= 2 ISPLIT= 8 -2: X=0.00000000 Y=0.70120000 Z=0.50000000 Ba NPT= 781 R0=.000010000 RMT= 2.50000 Z: 56.00000 LOCAL ROT MATRIX: 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 1.0000000 0.0000000 0.0000000 ATOM -3: X=0.16810000 Y=0.00000000 Z=0.00000000 MULT= 2 ISPLIT= 8 -3: X=0.83190000 Y=0.00000000 Z=0.00000000 Nb NPT= 781 R0=.000010000 RMT= 1.92 Z: 41.00000 LOCAL ROT MATRIX: 0.0000000 0.0000000 1.0000000 0.0000000 1.0000000 0.0000000 -1.0000000 0.0000000 0.0000000 ATOM -4: X=0.17080000 Y=0.10290000 Z=0.50000000 MULT= 4 ISPLIT= 8 -4: X=0.82920000 Y=0.89710000 Z=0.50000000 -4: X=0.82920000 Y=0.10290000 Z=0.50000000 -4: X=0.17080000 Y=0.89710000 Z=0.50000000 Nb NPT= 781 R0=.000010000 RMT= 1.92 Z: 41.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -5: X=0.00000000 Y=0.09310000 Z=0.00000000 MULT= 2 ISPLIT= 8 -5: X=0.00000000 Y=0.90690000 Z=0.00000000 Nb NPT= 781 R0=.000010000 RMT= 1.92 Z: 41.00000 LOCAL ROT MATRIX: 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 1.0000000 0.0000000 0.0000000 ATOM -6: X=0.32600000 Y=0.10020000 Z=0.00000000 MULT= 4 ISPLIT= 8 -6: X=0.67400000 Y=0.89980000 Z=0.00000000 -6: X=0.67400000 Y=0.10020000 Z=0.00000000 -6: X=0.32600000 Y=0.89980000 Z=0.00000000 Nb NPT= 781 R0=.000010000 RMT= 1.92 Z: 41.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -7: X=0.16610000 Y=0.19650000 Z=0.00000000 MULT= 4 ISPLIT= 8 -7: X=0.83390000 Y=0.80350000 Z=0.00000000 -7: X=0.83390000 Y=0.19650000 Z=0.00000000 -7: X=0.16610000 Y=0.80350000 Z=0.00000000 Nb NPT= 781 R0=.000010000 RMT= 1.92 Z: 41.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -8: X=0.00000000 Y=0.00000000 Z=0.00000000 MULT= 1 ISPLIT= 8 O NPT= 781 R0=.000100000 RMT= 1.74 Z: 8.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -9: X=0.17500000 Y=0.00000000 Z=0.50000000 MULT= 2 ISPLIT= 8 -9: X=0.82500000 Y=0.00000000 Z=0.50000000 O NPT= 781 R0=.000100000 RMT= 1.74 Z: 8.00000 LOCAL ROT MATRIX: 0.0000000 0.0000000 1.0000000 0.0000000 1.0000000 0.0000000 -1.0000000 0.0000000 0.0000000 ATOM -10: X=0.00000000 Y=0.08960000 Z=0.50000000 MULT= 2 ISPLIT= 8 -10: X=0.00000000 Y=0.91040000 Z=0.50000000 O NPT= 781 R0=.000100000 RMT= 1.74 Z: 8.00000 LOCAL ROT MATRIX: 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 1.0000000 0.0000000 0.0000000 ATOM -11: X=0.34160000 Y=0.00000000 Z=0.00000000 MULT= 2 ISPLIT= 8 -11: X=0.65840000 Y=0.00000000 Z=0.00000000 O NPT= 781 R0=.000100000 RMT= 1.74 Z: 8.00000 LOCAL ROT MATRIX: 0.0000000 0.0000000 1.0000000 0.0000000 1.0000000 0.0000000 -1.0000000 0.0000000 0.0000000 ATOM -12: X=0.33820000 Y=0.09800000 Z=0.50000000 MULT= 4 ISPLIT= 8 -12: X=0.66180000 Y=0.90200000 Z=0.50000000 -12: X=0.66180000 Y=0.09800000 Z=0.50000000 -12: X=0.33820000 Y=0.90200000 Z=0.50000000 O NPT= 781 R0=.000100000 RMT= 1.74 Z: 8.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -13: X=0.16120000 Y=0.30470000 Z=0.00000000 MULT= 4 ISPLIT= 8 -13: X=0.83880000 Y=0.69530000 Z=0.00000000 -13: X=0.83880000 Y=0.30470000 Z=0.00000000 -13: X=0.16120000 Y=0.69530000 Z=0.00000000 O NPT= 781 R0=.000100000 RMT= 1.74 Z: 8.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -14: X=0.16010000 Y=0.19990000 Z=0.50000000 MULT= 4 ISPLIT= 8 -14: X=0.83990000 Y=0.80010000 Z=0.50000000 -14: X=0.83990000 Y=0.19990000 Z=0.50000000 -14: X=0.16010000 Y=0.80010000 Z=0.50000000 O NPT= 781 R0=.000100000 RMT= 1.74 Z: 8.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -15: X=0.00000000 Y=0.20990000 Z=0.00000000 MULT= 2 ISPLIT= 8 -15: X=0.00000000 Y=0.79010000 Z=0.00000000 O NPT= 781 R0=.000100000 RMT= 1.74 Z: 8.00000 LOCAL ROT MATRIX: 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 1.0000000 0.0000000 0.0000000 ATOM -16: X=0.00000000 Y=0.39660000 Z=0.00000000 MULT= 2 ISPLIT= 8 -16: X=0.00000000 Y=0.60340000 Z=0.00000000 O NPT= 781 R0=.000100000 RMT= 1.74 Z: 8.00000 LOCAL ROT MATRIX: 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 1.0000000 0.0000000 0.0000000