P LATTICE,NONEQUIV.ATOMS 14 19 P212121 MODE OF CALC=RELA unit=bohr 12.334242 13.279106 30.596556 90.000000 90.000000 90.000000 ATOM -1: X=0.40110000 Y=0.09808000 Z=0.28721000 MULT= 4 ISPLIT= 8 -1: X=0.09890000 Y=0.90192000 Z=0.78721000 -1: X=0.90110000 Y=0.40192000 Z=0.71279000 -1: X=0.59890000 Y=0.59808000 Z=0.21279000 F NPT= 781 R0=.000100000 RMT= 1.32 Z: 9.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -2: X=0.18660000 Y=0.61432000 Z=0.10405000 MULT= 4 ISPLIT= 8 -2: X=0.31340000 Y=0.38568000 Z=0.60405000 -2: X=0.68660000 Y=0.88568000 Z=0.89595000 -2: X=0.81340000 Y=0.11432000 Z=0.39595000 F NPT= 781 R0=.000100000 RMT= 1.32 Z: 9.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -3: X=0.32640000 Y=0.05009000 Z=0.49533000 MULT= 4 ISPLIT= 8 -3: X=0.17360000 Y=0.94991000 Z=0.99533000 -3: X=0.82640000 Y=0.44991000 Z=0.50467000 -3: X=0.67360000 Y=0.55009000 Z=0.00467000 F NPT= 781 R0=.000100000 RMT= 1.32 Z: 9.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -4: X=0.41280000 Y=0.45295000 Z=0.39471000 MULT= 4 ISPLIT= 8 -4: X=0.08720000 Y=0.54705000 Z=0.89471000 -4: X=0.91280000 Y=0.04705000 Z=0.60529000 -4: X=0.58720000 Y=0.95295000 Z=0.10529000 F NPT= 781 R0=.000100000 RMT= 1.32 Z: 9.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -5: X=0.32730000 Y=0.02700000 Z=0.70386000 MULT= 4 ISPLIT= 8 -5: X=0.17270000 Y=0.97300000 Z=0.20386000 -5: X=0.82730000 Y=0.47300000 Z=0.29614000 -5: X=0.67270000 Y=0.52700000 Z=0.79614000 O NPT= 781 R0=.000100000 RMT= 1.14 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=0.18340000 Y=0.42500000 Z=0.21215000 MULT= 4 ISPLIT= 8 -6: X=0.31660000 Y=0.57500000 Z=0.71215000 -6: X=0.68340000 Y=0.07500000 Z=0.78785000 -6: X=0.81660000 Y=0.92500000 Z=0.28785000 O NPT= 781 R0=.000100000 RMT= 1.14 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=0.09370000 Y=0.23570000 Z=0.03905000 MULT= 4 ISPLIT= 8 -7: X=0.40630000 Y=0.76430000 Z=0.53905000 -7: X=0.59370000 Y=0.26430000 Z=0.96095000 -7: X=0.90630000 Y=0.73570000 Z=0.46095000 O NPT= 781 R0=.000100000 RMT= 1.14 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=0.75950000 Y=0.20810000 Z=0.14082000 MULT= 4 ISPLIT= 8 -8: X=0.74050000 Y=0.79190000 Z=0.64082000 -8: X=0.25950000 Y=0.29190000 Z=0.85918000 -8: X=0.24050000 Y=0.70810000 Z=0.35918000 O NPT= 781 R0=.000100000 RMT= 1.14 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=0.09510000 Y=0.09720000 Z=0.33096000 MULT= 4 ISPLIT= 8 -9: X=0.40490000 Y=0.90280000 Z=0.83096000 -9: X=0.59510000 Y=0.40280000 Z=0.66904000 -9: X=0.90490000 Y=0.59720000 Z=0.16904000 O NPT= 781 R0=.000100000 RMT= 1.14 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=0.11280000 Y=0.47527000 Z=0.44384000 MULT= 4 ISPLIT= 8 -10: X=0.38720000 Y=0.52473000 Z=0.94384000 -10: X=0.61280000 Y=0.02473000 Z=0.55616000 -10: X=0.88720000 Y=0.97527000 Z=0.05616000 O NPT= 781 R0=.000100000 RMT= 1.14 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=0.21580000 Y=0.04540000 Z=0.26590000 MULT= 4 ISPLIT= 8 -11: X=0.28420000 Y=0.95460000 Z=0.76590000 -11: X=0.71580000 Y=0.45460000 Z=0.73410000 -11: X=0.78420000 Y=0.54540000 Z=0.23410000 C NPT= 781 R0=.000100000 RMT= 1.04 Z: 6.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -12: X=0.10120000 Y=0.53160000 Z=0.16838000 MULT= 4 ISPLIT= 8 -12: X=0.39880000 Y=0.46840000 Z=0.66838000 -12: X=0.60120000 Y=0.96840000 Z=0.83162000 -12: X=0.89880000 Y=0.03160000 Z=0.33162000 C NPT= 781 R0=.000100000 RMT= 1.04 Z: 6.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -13: X=0.05590000 Y=0.07440000 Z=0.03241000 MULT= 4 ISPLIT= 8 -13: X=0.44410000 Y=0.92560000 Z=0.53241000 -13: X=0.55590000 Y=0.42560000 Z=0.96759000 -13: X=0.94410000 Y=0.57440000 Z=0.46759000 C NPT= 781 R0=.000100000 RMT= 1.04 Z: 6.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -14: X=0.25300000 Y=0.56550000 Z=0.39508000 MULT= 4 ISPLIT= 8 -14: X=0.24700000 Y=0.43450000 Z=0.89508000 -14: X=0.75300000 Y=0.93450000 Z=0.60492000 -14: X=0.74700000 Y=0.06550000 Z=0.10492000 C NPT= 781 R0=.000100000 RMT= 1.04 Z: 6.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000