P LATTICE,NONEQUIV.ATOMS 14 4 P21 MODE OF CALC=RELA unit=bohr 18.785579 14.458673 11.114046 90.000000 90.000000 91.345000 ATOM -1: X=0.29000000 Y=0.50999000 Z=0.00509000 MULT= 2 ISPLIT=15 -1: X=0.71000000 Y=0.49001000 Z=0.50509000 La NPT= 781 R0=.000010000 RMT= 2.00000 Z: 57.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -2: X=0.08430000 Y=0.25982000 Z=0.50050000 MULT= 2 ISPLIT=15 -2: X=0.91570000 Y=0.74018000 Z=0.00050000 As NPT= 781 R0=.000050000 RMT= 2.00000 Z: 33.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -3: X=0.42653000 Y=0.69851000 Z=0.47590000 MULT= 2 ISPLIT=15 -3: X=0.57347000 Y=0.30149000 Z=0.97590000 As NPT= 781 R0=.000050000 RMT= 2.00000 Z: 33.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -4: X=0.08331000 Y=0.70210000 Z=0.50320000 MULT= 2 ISPLIT=15 -4: X=0.91669000 Y=0.29790000 Z=0.00320000 K NPT= 781 R0=.000050000 RMT= 2.00000 Z: 19.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -5: X=0.40678000 Y=0.14060000 Z=0.48270000 MULT= 2 ISPLIT=15 -5: X=0.59322000 Y=0.85940000 Z=0.98270000 K NPT= 781 R0=.000050000 RMT= 2.00000 Z: 19.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -6: X=0.19488000 Y=0.00790000 Z=0.99410000 MULT= 2 ISPLIT=15 -6: X=0.80512000 Y=0.99210000 Z=0.49410000 K NPT= 781 R0=.000050000 RMT= 2.00000 Z: 19.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -7: X=0.07880000 Y=0.68380000 Z=0.01000000 MULT= 2 ISPLIT=15 -7: X=0.92120000 Y=0.31620000 Z=0.51000000 O NPT= 781 R0=.000100000 RMT= 2.00000 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=0.10340000 Y=0.04470000 Z=0.51600000 MULT= 2 ISPLIT=15 -8: X=0.89660000 Y=0.95530000 Z=0.01600000 O NPT= 781 R0=.000100000 RMT= 2.00000 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=0.16270000 Y=0.35180000 Z=0.73120000 MULT= 2 ISPLIT=15 -9: X=0.83730000 Y=0.64820000 Z=0.23120000 O NPT= 781 R0=.000100000 RMT= 2.00000 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=0.15590000 Y=0.33840000 Z=0.26490000 MULT= 2 ISPLIT=15 -10: X=0.84410000 Y=0.66160000 Z=0.76490000 O NPT= 781 R0=.000100000 RMT= 2.00000 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=0.34470000 Y=0.77320000 Z=0.25050000 MULT= 2 ISPLIT=15 -11: X=0.65530000 Y=0.22680000 Z=0.75050000 O NPT= 781 R0=.000100000 RMT= 2.00000 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=0.66290000 Y=0.25760000 Z=0.21550000 MULT= 2 ISPLIT=15 -12: X=0.33710000 Y=0.74240000 Z=0.71550000 O NPT= 781 R0=.000100000 RMT= 2.00000 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=0.41700000 Y=0.21180000 Z=0.00180000 MULT= 2 ISPLIT=15 -13: X=0.58300000 Y=0.78820000 Z=0.50180000 O NPT= 781 R0=.000100000 RMT= 2.00000 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=0.44930000 Y=0.48370000 Z=0.43000000 MULT= 2 ISPLIT=15 -14: X=0.55070000 Y=0.51630000 Z=0.93000000 O NPT= 781 R0=.000100000 RMT= 2.00000 Z: 8.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000