P LATTICE,NONEQUIV.ATOMS 16 19 P212121 MODE OF CALC=RELA unit=bohr 12.930829 22.352248 22.406483 90.000000 90.000000 90.000000 ATOM -1: X=0.78598000 Y=0.37884000 Z=0.09331000 MULT= 4 ISPLIT= 8 -1: X=0.71402000 Y=0.62116000 Z=0.59331000 -1: X=0.28598000 Y=0.12116000 Z=0.90669000 -1: X=0.21402000 Y=0.87884000 Z=0.40669000 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=0.29503000 Y=0.62145000 Z=0.08681000 MULT= 4 ISPLIT= 8 -2: X=0.20497000 Y=0.37855000 Z=0.58681000 -2: X=0.79503000 Y=0.87855000 Z=0.91319000 -2: X=0.70497000 Y=0.12145000 Z=0.41319000 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=0.02650000 Y=0.12170000 Z=0.16728000 MULT= 4 ISPLIT= 8 -3: X=0.47350000 Y=0.87830000 Z=0.66728000 -3: X=0.52650000 Y=0.37830000 Z=0.83272000 -3: X=0.97350000 Y=0.62170000 Z=0.33272000 Al NPT= 781 R0=.000100000 RMT= 1.77 Z: 13.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -4: X=0.14320000 Y=0.24630000 Z=0.10350000 MULT= 4 ISPLIT= 8 -4: X=0.35680000 Y=0.75370000 Z=0.60350000 -4: X=0.64320000 Y=0.25370000 Z=0.89650000 -4: X=0.85680000 Y=0.74630000 Z=0.39650000 N NPT= 781 R0=.000100000 RMT= 1.14 Z: 7.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -5: X=0.24070000 Y=0.64380000 Z=0.33290000 MULT= 4 ISPLIT= 8 -5: X=0.25930000 Y=0.35620000 Z=0.83290000 -5: X=0.74070000 Y=0.85620000 Z=0.66710000 -5: X=0.75930000 Y=0.14380000 Z=0.16710000 N NPT= 781 R0=.000100000 RMT= 1.14 Z: 7.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -6: X=0.42850000 Y=0.00300000 Z=0.57430000 MULT= 4 ISPLIT= 8 -6: X=0.07150000 Y=0.99700000 Z=0.07430000 -6: X=0.92850000 Y=0.49700000 Z=0.42570000 -6: X=0.57150000 Y=0.50300000 Z=0.92570000 N NPT= 781 R0=.000100000 RMT= 1.14 Z: 7.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -7: X=0.10700000 Y=0.09950000 Z=0.31490000 MULT= 4 ISPLIT= 8 -7: X=0.39300000 Y=0.90050000 Z=0.81490000 -7: X=0.60700000 Y=0.40050000 Z=0.68510000 -7: X=0.89300000 Y=0.59950000 Z=0.18510000 N NPT= 781 R0=.000100000 RMT= 1.14 Z: 7.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -8: X=0.32870000 Y=0.23830000 Z=0.40210000 MULT= 4 ISPLIT= 8 -8: X=0.17130000 Y=0.76170000 Z=0.90210000 -8: X=0.82870000 Y=0.26170000 Z=0.59790000 -8: X=0.67130000 Y=0.73830000 Z=0.09790000 N NPT= 781 R0=.000100000 RMT= 1.14 Z: 7.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -9: X=0.55630000 Y=0.01190000 Z=0.05890000 MULT= 4 ISPLIT= 8 -9: X=0.94370000 Y=0.98810000 Z=0.55890000 -9: X=0.05630000 Y=0.48810000 Z=0.94110000 -9: X=0.44370000 Y=0.51190000 Z=0.44110000 N NPT= 781 R0=.000100000 RMT= 1.14 Z: 7.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -10: X=0.25870000 Y=0.15940000 Z=0.66970000 MULT= 4 ISPLIT= 8 -10: X=0.24130000 Y=0.84060000 Z=0.16970000 -10: X=0.75870000 Y=0.34060000 Z=0.33030000 -10: X=0.74130000 Y=0.65940000 Z=0.83030000 N NPT= 781 R0=.000100000 RMT= 1.14 Z: 7.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -11: X=0.37790000 Y=0.39280000 Z=0.16330000 MULT= 4 ISPLIT= 8 -11: X=0.12210000 Y=0.60720000 Z=0.66330000 -11: X=0.87790000 Y=0.10720000 Z=0.83670000 -11: X=0.62210000 Y=0.89280000 Z=0.33670000 N NPT= 781 R0=.000100000 RMT= 1.14 Z: 7.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -12: X=0.21920000 Y=0.17170000 Z=0.35870000 MULT= 4 ISPLIT= 8 -12: X=0.28080000 Y=0.82830000 Z=0.85870000 -12: X=0.71920000 Y=0.32830000 Z=0.64130000 -12: X=0.78080000 Y=0.67170000 Z=0.14130000 C NPT= 781 R0=.000100000 RMT= 1.09 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=0.33950000 Y=0.08350000 Z=0.62340000 MULT= 4 ISPLIT= 8 -13: X=0.16050000 Y=0.91650000 Z=0.12340000 -13: X=0.83950000 Y=0.41650000 Z=0.37660000 -13: X=0.66050000 Y=0.58350000 Z=0.87660000 C NPT= 781 R0=.000100000 RMT= 1.09 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=0.65650000 Y=0.07680000 Z=0.11110000 MULT= 4 ISPLIT= 8 -14: X=0.84350000 Y=0.92320000 Z=0.61110000 -14: X=0.15650000 Y=0.42320000 Z=0.88890000 -14: X=0.34350000 Y=0.57680000 Z=0.38890000 C NPT= 781 R0=.000100000 RMT= 1.09 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 -15: X=0.26630000 Y=0.31950000 Z=0.13490000 MULT= 4 ISPLIT= 8 -15: X=0.23370000 Y=0.68050000 Z=0.63490000 -15: X=0.76630000 Y=0.18050000 Z=0.86510000 -15: X=0.73370000 Y=0.81950000 Z=0.36510000 C NPT= 781 R0=.000100000 RMT= 1.09 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 -16: X=0.46800000 Y=0.37600000 Z=0.32990000 MULT= 4 ISPLIT= 8 -16: X=0.03200000 Y=0.62400000 Z=0.82990000 -16: X=0.96800000 Y=0.12400000 Z=0.67010000 -16: X=0.53200000 Y=0.87600000 Z=0.17010000 Li NPT= 781 R0=.000100000 RMT= 1.77 Z: 3.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000