P LATTICE,NONEQUIV.ATOMS 13 4 P21 MODE OF CALC=RELA unit=bohr 16.793996 10.374596 14.070901 90.000000 90.000000 90.370000 ATOM -1: X=0.56309000 Y=0.26860000 Z=0.10160000 MULT= 2 ISPLIT= 8 -1: X=0.43691000 Y=0.73140000 Z=0.60160000 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=0.26335000 Y=0.77941000 Z=0.12354000 MULT= 2 ISPLIT= 8 -2: X=0.73665000 Y=0.22059000 Z=0.62354000 W NPT= 781 R0=.000005000 RMT= 1.74 Z: 74.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -3: X=0.17548000 Y=0.22089000 Z=0.80032000 MULT= 2 ISPLIT= 8 -3: X=0.82452000 Y=0.77911000 Z=0.30032000 W NPT= 781 R0=.000005000 RMT= 1.74 Z: 74.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -4: X=0.08657000 Y=0.37500000 Z=0.35990000 MULT= 2 ISPLIT= 8 -4: X=0.91343000 Y=0.62500000 Z=0.85990000 Te NPT= 781 R0=.000010000 RMT= 1.89 Z: 52.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -5: X=0.87700000 Y=0.45400000 Z=0.44700000 MULT= 2 ISPLIT= 8 -5: X=0.12300000 Y=0.54600000 Z=0.94700000 O NPT= 781 R0=.000100000 RMT= 1.50 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 -6: X=0.14180000 Y=0.03600000 Z=0.00500000 MULT= 2 ISPLIT= 8 -6: X=0.85820000 Y=0.96400000 Z=0.50500000 O NPT= 781 R0=.000100000 RMT= 1.50 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 -7: X=0.66900000 Y=0.01600000 Z=0.78900000 MULT= 2 ISPLIT= 8 -7: X=0.33100000 Y=0.98400000 Z=0.28900000 O NPT= 781 R0=.000100000 RMT= 1.50 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 -8: X=0.05720000 Y=0.70300000 Z=0.28300000 MULT= 2 ISPLIT= 8 -8: X=0.94280000 Y=0.29700000 Z=0.78300000 O NPT= 781 R0=.000100000 RMT= 1.50 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=0.30080000 Y=0.48500000 Z=0.25000000 MULT= 2 ISPLIT= 8 -9: X=0.69920000 Y=0.51500000 Z=0.75000000 O NPT= 781 R0=.000100000 RMT= 1.50 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 -10: X=0.58500000 Y=0.23000000 Z=0.47700000 MULT= 2 ISPLIT= 8 -10: X=0.41500000 Y=0.77000000 Z=0.97700000 O NPT= 781 R0=.000100000 RMT= 1.50 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 -11: X=0.17100000 Y=0.46000000 Z=0.58200000 MULT= 2 ISPLIT= 8 -11: X=0.82900000 Y=0.54000000 Z=0.08200000 O NPT= 781 R0=.000100000 RMT= 1.50 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 -12: X=0.83400000 Y=0.01700000 Z=0.14900000 MULT= 2 ISPLIT= 8 -12: X=0.16600000 Y=0.98300000 Z=0.64900000 O NPT= 781 R0=.000100000 RMT= 1.50 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=0.36650000 Y=0.27800000 Z=0.82400000 MULT= 2 ISPLIT= 8 -13: X=0.63350000 Y=0.72200000 Z=0.32400000 O NPT= 781 R0=.000100000 RMT= 1.50 Z: 8.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000