P LATTICE,NONEQUIV.ATOMS 22 4 P21 MODE OF CALC=RELA unit=bohr 25.293984 14.545222 10.397273 90.000000 90.000000 98.340000 ATOM -1: X=0.91060000 Y=0.22850000 Z=0.25990000 MULT= 2 ISPLIT= 8 -1: X=0.08940000 Y=0.77150000 Z=0.75990000 Ca NPT= 781 R0=.000050000 RMT= 2.16 Z: 20.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -2: X=0.43190000 Y=0.85950000 Z=0.34320000 MULT= 2 ISPLIT= 8 -2: X=0.56810000 Y=0.14050000 Z=0.84320000 Ca NPT= 781 R0=.000050000 RMT= 2.16 Z: 20.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -3: X=0.12020000 Y=0.28160000 Z=0.75000000 MULT= 2 ISPLIT= 8 -3: X=0.87980000 Y=0.71840000 Z=0.25000000 Ca NPT= 781 R0=.000050000 RMT= 2.16 Z: 20.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -4: X=0.39740000 Y=0.35720000 Z=0.27670000 MULT= 2 ISPLIT= 8 -4: X=0.60260000 Y=0.64280000 Z=0.77670000 Ca NPT= 781 R0=.000050000 RMT= 2.16 Z: 20.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -5: X=0.11698000 Y=0.52570000 Z=0.26020000 MULT= 2 ISPLIT= 8 -5: X=0.88302000 Y=0.47430000 Z=0.76020000 Nb NPT= 781 R0=.000010000 RMT= 1.77 Z: 41.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -6: X=0.67439000 Y=0.41239000 Z=0.28580000 MULT= 2 ISPLIT= 8 -6: X=0.32561000 Y=0.58761000 Z=0.78580000 Nb NPT= 781 R0=.000010000 RMT= 1.77 Z: 41.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -7: X=0.11536000 Y=0.03232000 Z=0.26120000 MULT= 2 ISPLIT= 8 -7: X=0.88464000 Y=0.96768000 Z=0.76120000 Nb NPT= 781 R0=.000010000 RMT= 1.77 Z: 41.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -8: X=0.32299000 Y=0.07832000 Z=0.78140000 MULT= 2 ISPLIT= 8 -8: X=0.67701000 Y=0.92168000 Z=0.28140000 Nb NPT= 781 R0=.000010000 RMT= 1.77 Z: 41.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -9: X=0.02000000 Y=0.46360000 Z=0.53400000 MULT= 2 ISPLIT= 8 -9: X=0.98000000 Y=0.53640000 Z=0.03400000 O NPT= 781 R0=.000100000 RMT= 1.60 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=0.22750000 Y=0.49850000 Z=0.45400000 MULT= 2 ISPLIT= 8 -10: X=0.77250000 Y=0.50150000 Z=0.95400000 O NPT= 781 R0=.000100000 RMT= 1.60 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=0.56250000 Y=0.41110000 Z=0.08300000 MULT= 2 ISPLIT= 8 -11: X=0.43750000 Y=0.58890000 Z=0.58300000 O NPT= 781 R0=.000100000 RMT= 1.60 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=0.10830000 Y=0.77630000 Z=0.32500000 MULT= 2 ISPLIT= 8 -12: X=0.89170000 Y=0.22370000 Z=0.82500000 O NPT= 781 R0=.000100000 RMT= 1.60 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=0.69730000 Y=0.17340000 Z=0.18300000 MULT= 2 ISPLIT= 8 -13: X=0.30270000 Y=0.82660000 Z=0.68300000 O NPT= 781 R0=.000100000 RMT= 1.60 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=0.82140000 Y=0.42940000 Z=0.44500000 MULT= 2 ISPLIT= 8 -14: X=0.17860000 Y=0.57060000 Z=0.94500000 O NPT= 781 R0=.000100000 RMT= 1.60 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 -15: X=0.38520000 Y=0.63160000 Z=0.07600000 MULT= 2 ISPLIT= 8 -15: X=0.61480000 Y=0.36840000 Z=0.57600000 O NPT= 781 R0=.000100000 RMT= 1.60 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 -16: X=0.01970000 Y=0.04720000 Z=0.53600000 MULT= 2 ISPLIT= 8 -16: X=0.98030000 Y=0.95280000 Z=0.03600000 O NPT= 781 R0=.000100000 RMT= 1.60 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 -17: X=0.22470000 Y=0.11550000 Z=0.45700000 MULT= 2 ISPLIT= 8 -17: X=0.77530000 Y=0.88450000 Z=0.95700000 O NPT= 781 R0=.000100000 RMT= 1.60 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 -18: X=0.42700000 Y=0.13260000 Z=0.56400000 MULT= 2 ISPLIT= 8 -18: X=0.57300000 Y=0.86740000 Z=0.06400000 O NPT= 781 R0=.000100000 RMT= 1.60 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 -19: X=0.08620000 Y=0.27170000 Z=0.16500000 MULT= 2 ISPLIT= 8 -19: X=0.91380000 Y=0.72830000 Z=0.66500000 O NPT= 781 R0=.000100000 RMT= 1.60 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 -20: X=0.30180000 Y=0.32630000 Z=0.84700000 MULT= 2 ISPLIT= 8 -20: X=0.69820000 Y=0.67370000 Z=0.34700000 O NPT= 781 R0=.000100000 RMT= 1.60 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 -21: X=0.18010000 Y=0.01830000 Z=0.94800000 MULT= 2 ISPLIT= 8 -21: X=0.81990000 Y=0.98170000 Z=0.44800000 O NPT= 781 R0=.000100000 RMT= 1.60 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 -22: X=0.40280000 Y=0.07210000 Z=0.05500000 MULT= 2 ISPLIT= 8 -22: X=0.59720000 Y=0.92790000 Z=0.55500000 O NPT= 781 R0=.000100000 RMT= 1.60 Z: 8.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000