P LATTICE,NONEQUIV.ATOMS 18 4 P21 MODE OF CALC=RELA unit=bohr 14.902380 14.870255 36.430140 90.000000 90.000000112.800000 ATOM -1: X=0.70100000 Y=0.30940000 Z=0.37690000 MULT= 2 ISPLIT= 8 -1: X=0.29900000 Y=0.69060000 Z=0.87690000 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=0.29750000 Y=0.17490000 Z=0.00000000 MULT= 2 ISPLIT= 8 -2: X=0.70250000 Y=0.82510000 Z=0.50000000 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 -3: X=0.23550000 Y=0.30360000 Z=0.25300000 MULT= 2 ISPLIT= 8 -3: X=0.76450000 Y=0.69640000 Z=0.75300000 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 -4: X=0.77420000 Y=0.21540000 Z=0.13020000 MULT= 2 ISPLIT= 8 -4: X=0.22580000 Y=0.78460000 Z=0.63020000 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 -5: X=0.17940000 Y=0.80670000 Z=0.38920000 MULT= 2 ISPLIT= 8 -5: X=0.82060000 Y=0.19330000 Z=0.88920000 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 -6: X=0.18490000 Y=0.29710000 Z=0.49980000 MULT= 2 ISPLIT= 8 -6: X=0.81510000 Y=0.70290000 Z=0.99980000 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 -7: X=0.01970000 Y=0.46160000 Z=0.74560000 MULT= 2 ISPLIT= 8 -7: X=0.98030000 Y=0.53840000 Z=0.24560000 P NPT= 781 R0=.000100000 RMT= 2.01 Z: 15.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -8: X=0.03480000 Y=0.96390000 Z=0.13140000 MULT= 2 ISPLIT= 8 -8: X=0.96520000 Y=0.03610000 Z=0.63140000 P NPT= 781 R0=.000100000 RMT= 2.01 Z: 15.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -9: X=0.46900000 Y=0.02050000 Z=0.26040000 MULT= 2 ISPLIT= 8 -9: X=0.53100000 Y=0.97950000 Z=0.76040000 P NPT= 781 R0=.000100000 RMT= 2.01 Z: 15.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -10: X=0.53880000 Y=0.46700000 Z=0.11750000 MULT= 2 ISPLIT= 8 -10: X=0.46120000 Y=0.53300000 Z=0.61750000 P NPT= 781 R0=.000100000 RMT= 2.01 Z: 15.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -11: X=0.93660000 Y=0.05300000 Z=0.36640000 MULT= 2 ISPLIT= 8 -11: X=0.06340000 Y=0.94700000 Z=0.86640000 P NPT= 781 R0=.000100000 RMT= 2.01 Z: 15.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -12: X=0.44870000 Y=0.06050000 Z=0.50130000 MULT= 2 ISPLIT= 8 -12: X=0.55130000 Y=0.93950000 Z=0.00130000 P NPT= 781 R0=.000100000 RMT= 2.01 Z: 15.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -13: X=0.06800000 Y=0.44380000 Z=0.00880000 MULT= 2 ISPLIT= 8 -13: X=0.93200000 Y=0.55620000 Z=0.50880000 P NPT= 781 R0=.000100000 RMT= 2.01 Z: 15.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -14: X=0.43080000 Y=0.56450000 Z=0.38000000 MULT= 2 ISPLIT= 8 -14: X=0.56920000 Y=0.43550000 Z=0.88000000 P NPT= 781 R0=.000100000 RMT= 2.01 Z: 15.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -15: X=0.35170000 Y=0.66100000 Z=0.07250000 MULT= 2 ISPLIT= 8 -15: X=0.64830000 Y=0.33900000 Z=0.57250000 Sn NPT= 781 R0=.000010000 RMT= 2.50000 Z: 50.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -16: X=0.23400000 Y=0.30590000 Z=0.69800000 MULT= 2 ISPLIT= 8 -16: X=0.76600000 Y=0.69410000 Z=0.19800000 Sn NPT= 781 R0=.000010000 RMT= 2.50000 Z: 50.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -17: X=0.35350000 Y=0.16380000 Z=0.81290000 MULT= 2 ISPLIT= 8 -17: X=0.64650000 Y=0.83620000 Z=0.31290000 Sn NPT= 781 R0=.000010000 RMT= 2.50000 Z: 50.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -18: X=0.21630000 Y=0.79670000 Z=0.18650000 MULT= 2 ISPLIT= 8 -18: X=0.78370000 Y=0.20330000 Z=0.68650000 Sn NPT= 781 R0=.000010000 RMT= 2.50000 Z: 50.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000