P LATTICE,NONEQUIV.ATOMS 32 19 P212121 MODE OF CALC=RELA unit=bohr 23.059761 32.142163 33.514860 90.000000 90.000000 90.000000 ATOM -1: X=0.25085000 Y=0.01155000 Z=0.15107000 MULT= 4 ISPLIT= 8 -1: X=0.24915000 Y=0.98845000 Z=0.65107000 -1: X=0.75085000 Y=0.48845000 Z=0.84893000 -1: X=0.74915000 Y=0.51155000 Z=0.34893000 Sb NPT= 781 R0=.000010000 RMT= 2.40 Z: 51.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -2: X=0.46179000 Y=0.40545000 Z=0.38097000 MULT= 4 ISPLIT= 8 -2: X=0.03821000 Y=0.59455000 Z=0.88097000 -2: X=0.96179000 Y=0.09455000 Z=0.61903000 -2: X=0.53821000 Y=0.90545000 Z=0.11903000 Sb NPT= 781 R0=.000010000 RMT= 2.40 Z: 51.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -3: X=0.52308000 Y=0.11439000 Z=0.21583000 MULT= 4 ISPLIT= 8 -3: X=0.97692000 Y=0.88561000 Z=0.71583000 -3: X=0.02308000 Y=0.38561000 Z=0.78417000 -3: X=0.47692000 Y=0.61439000 Z=0.28417000 Sb NPT= 781 R0=.000010000 RMT= 2.40 Z: 51.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -4: X=0.45887000 Y=0.10450000 Z=0.01325000 MULT= 4 ISPLIT= 8 -4: X=0.04113000 Y=0.89550000 Z=0.51325000 -4: X=0.95887000 Y=0.39550000 Z=0.98675000 -4: X=0.54113000 Y=0.60450000 Z=0.48675000 Sb NPT= 781 R0=.000010000 RMT= 2.40 Z: 51.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -5: X=0.03791000 Y=0.61433000 Z=0.38919000 MULT= 4 ISPLIT= 8 -5: X=0.46209000 Y=0.38567000 Z=0.88919000 -5: X=0.53791000 Y=0.88567000 Z=0.61081000 -5: X=0.96209000 Y=0.11433000 Z=0.11081000 Sb NPT= 781 R0=.000010000 RMT= 2.40 Z: 51.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -6: X=0.45062000 Y=0.09179000 Z=0.51606000 MULT= 4 ISPLIT= 8 -6: X=0.04938000 Y=0.90821000 Z=0.01606000 -6: X=0.95062000 Y=0.40821000 Z=0.48394000 -6: X=0.54938000 Y=0.59179000 Z=0.98394000 Sb NPT= 781 R0=.000010000 RMT= 2.40 Z: 51.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -7: X=0.02401000 Y=0.41296000 Z=0.28309000 MULT= 4 ISPLIT= 8 -7: X=0.47599000 Y=0.58704000 Z=0.78309000 -7: X=0.52401000 Y=0.08704000 Z=0.71691000 -7: X=0.97599000 Y=0.91296000 Z=0.21691000 Sb NPT= 781 R0=.000010000 RMT= 2.40 Z: 51.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -8: X=0.12644000 Y=0.04015000 Z=0.53218000 MULT= 4 ISPLIT= 8 -8: X=0.37356000 Y=0.95985000 Z=0.03218000 -8: X=0.62644000 Y=0.45985000 Z=0.46782000 -8: X=0.87356000 Y=0.54015000 Z=0.96782000 Se NPT= 781 R0=.000050000 RMT= 2.36 Z: 34.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -9: X=0.63129000 Y=0.08165000 Z=0.09406000 MULT= 4 ISPLIT= 8 -9: X=0.86871000 Y=0.91835000 Z=0.59406000 -9: X=0.13129000 Y=0.41835000 Z=0.90594000 -9: X=0.36871000 Y=0.58165000 Z=0.40594000 Se NPT= 781 R0=.000050000 RMT= 2.36 Z: 34.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -10: X=0.04421000 Y=0.03088000 Z=0.73859000 MULT= 4 ISPLIT= 8 -10: X=0.45579000 Y=0.96912000 Z=0.23859000 -10: X=0.54421000 Y=0.46912000 Z=0.26141000 -10: X=0.95579000 Y=0.53088000 Z=0.76141000 Se NPT= 781 R0=.000050000 RMT= 2.36 Z: 34.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -11: X=0.35485000 Y=0.15950000 Z=0.13150000 MULT= 4 ISPLIT= 8 -11: X=0.14515000 Y=0.84050000 Z=0.63150000 -11: X=0.85485000 Y=0.34050000 Z=0.86850000 -11: X=0.64515000 Y=0.65950000 Z=0.36850000 Se NPT= 781 R0=.000050000 RMT= 2.36 Z: 34.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -12: X=0.12745000 Y=0.05638000 Z=0.02757000 MULT= 4 ISPLIT= 8 -12: X=0.37255000 Y=0.94362000 Z=0.52757000 -12: X=0.62745000 Y=0.44362000 Z=0.97243000 -12: X=0.87255000 Y=0.55638000 Z=0.47243000 Se NPT= 781 R0=.000050000 RMT= 2.36 Z: 34.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -13: X=0.12707000 Y=0.43605000 Z=0.40892000 MULT= 4 ISPLIT= 8 -13: X=0.37293000 Y=0.56395000 Z=0.90892000 -13: X=0.62707000 Y=0.06395000 Z=0.59108000 -13: X=0.87293000 Y=0.93605000 Z=0.09108000 Se NPT= 781 R0=.000050000 RMT= 2.36 Z: 34.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -14: X=0.04191000 Y=0.05860000 Z=0.23445000 MULT= 4 ISPLIT= 8 -14: X=0.45809000 Y=0.94140000 Z=0.73445000 -14: X=0.54191000 Y=0.44140000 Z=0.76555000 -14: X=0.95809000 Y=0.55860000 Z=0.26555000 Se NPT= 781 R0=.000050000 RMT= 2.36 Z: 34.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -15: X=0.35163000 Y=0.13806000 Z=0.63858000 MULT= 4 ISPLIT= 8 -15: X=0.14837000 Y=0.86194000 Z=0.13858000 -15: X=0.85163000 Y=0.36194000 Z=0.36142000 -15: X=0.64837000 Y=0.63806000 Z=0.86142000 Se NPT= 781 R0=.000050000 RMT= 2.36 Z: 34.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -16: X=0.06499000 Y=0.23372000 Z=0.12555000 MULT= 4 ISPLIT= 8 -16: X=0.43501000 Y=0.76628000 Z=0.62555000 -16: X=0.56499000 Y=0.26628000 Z=0.87445000 -16: X=0.93501000 Y=0.73372000 Z=0.37445000 Cl NPT= 781 R0=.000100000 RMT= 1.92 Z: 17.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -17: X=0.06873000 Y=0.20959000 Z=0.63868000 MULT= 4 ISPLIT= 8 -17: X=0.43127000 Y=0.79041000 Z=0.13868000 -17: X=0.56873000 Y=0.29041000 Z=0.36132000 -17: X=0.93127000 Y=0.70959000 Z=0.86132000 Cl NPT= 781 R0=.000100000 RMT= 1.92 Z: 17.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -18: X=0.73968000 Y=0.29345000 Z=0.14487000 MULT= 4 ISPLIT= 8 -18: X=0.76032000 Y=0.70655000 Z=0.64487000 -18: X=0.23968000 Y=0.20655000 Z=0.85513000 -18: X=0.26032000 Y=0.79345000 Z=0.35513000 Ga NPT= 781 R0=.000050000 RMT= 2.12 Z: 31.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -19: X=0.56286000 Y=0.29848000 Z=0.14911000 MULT= 4 ISPLIT= 8 -19: X=0.93714000 Y=0.70152000 Z=0.64911000 -19: X=0.06286000 Y=0.20152000 Z=0.85089000 -19: X=0.43714000 Y=0.79848000 Z=0.35089000 Cl NPT= 781 R0=.000100000 RMT= 1.92 Z: 17.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -20: X=0.19756000 Y=0.70956000 Z=0.27304000 MULT= 4 ISPLIT= 8 -20: X=0.30244000 Y=0.29044000 Z=0.77304000 -20: X=0.69756000 Y=0.79044000 Z=0.72696000 -20: X=0.80244000 Y=0.20956000 Z=0.22696000 Cl NPT= 781 R0=.000100000 RMT= 1.92 Z: 17.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -21: X=0.78740000 Y=0.25642000 Z=0.03207000 MULT= 4 ISPLIT= 8 -21: X=0.71260000 Y=0.74358000 Z=0.53207000 -21: X=0.28740000 Y=0.24358000 Z=0.96793000 -21: X=0.21260000 Y=0.75642000 Z=0.46793000 Cl NPT= 781 R0=.000100000 RMT= 1.92 Z: 17.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -22: X=0.31102000 Y=0.08967000 Z=0.83517000 MULT= 4 ISPLIT= 8 -22: X=0.18898000 Y=0.91033000 Z=0.33517000 -22: X=0.81102000 Y=0.41033000 Z=0.16483000 -22: X=0.68898000 Y=0.58967000 Z=0.66483000 Cl NPT= 781 R0=.000100000 RMT= 1.92 Z: 17.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -23: X=0.25825000 Y=0.50696000 Z=0.12396000 MULT= 4 ISPLIT= 8 -23: X=0.24175000 Y=0.49304000 Z=0.62396000 -23: X=0.75825000 Y=0.99304000 Z=0.87604000 -23: X=0.74175000 Y=0.00696000 Z=0.37604000 Ga NPT= 781 R0=.000050000 RMT= 2.12 Z: 31.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -24: X=0.33874000 Y=0.40710000 Z=0.07466000 MULT= 4 ISPLIT= 8 -24: X=0.16126000 Y=0.59290000 Z=0.57466000 -24: X=0.83874000 Y=0.09290000 Z=0.92534000 -24: X=0.66126000 Y=0.90710000 Z=0.42534000 Cl NPT= 781 R0=.000100000 RMT= 1.92 Z: 17.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -25: X=0.09088000 Y=0.51965000 Z=0.08463000 MULT= 4 ISPLIT= 8 -25: X=0.40912000 Y=0.48035000 Z=0.58463000 -25: X=0.59088000 Y=0.98035000 Z=0.91537000 -25: X=0.90912000 Y=0.01965000 Z=0.41537000 Cl NPT= 781 R0=.000100000 RMT= 1.92 Z: 17.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -26: X=0.24978000 Y=0.50024000 Z=0.24754000 MULT= 4 ISPLIT= 8 -26: X=0.25022000 Y=0.49976000 Z=0.74754000 -26: X=0.74978000 Y=0.99976000 Z=0.75246000 -26: X=0.75022000 Y=0.00024000 Z=0.25246000 Cl NPT= 781 R0=.000100000 RMT= 1.92 Z: 17.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -27: X=0.34955000 Y=0.61353000 Z=0.10153000 MULT= 4 ISPLIT= 8 -27: X=0.15045000 Y=0.38647000 Z=0.60153000 -27: X=0.84955000 Y=0.88647000 Z=0.89847000 -27: X=0.65045000 Y=0.11353000 Z=0.39847000 Cl NPT= 781 R0=.000100000 RMT= 1.92 Z: 17.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -28: X=0.24074000 Y=0.22143000 Z=0.36588000 MULT= 4 ISPLIT= 8 -28: X=0.25926000 Y=0.77857000 Z=0.86588000 -28: X=0.74074000 Y=0.27857000 Z=0.63412000 -28: X=0.75926000 Y=0.72143000 Z=0.13412000 Ga NPT= 781 R0=.000050000 RMT= 2.12 Z: 31.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -29: X=0.06415000 Y=0.21781000 Z=0.37126000 MULT= 4 ISPLIT= 8 -29: X=0.43585000 Y=0.78219000 Z=0.87126000 -29: X=0.56415000 Y=0.28219000 Z=0.62874000 -29: X=0.93585000 Y=0.71781000 Z=0.12874000 Cl NPT= 781 R0=.000100000 RMT= 1.92 Z: 17.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -30: X=0.30648000 Y=0.10449000 Z=0.33738000 MULT= 4 ISPLIT= 8 -30: X=0.19352000 Y=0.89551000 Z=0.83738000 -30: X=0.80648000 Y=0.39551000 Z=0.66262000 -30: X=0.69352000 Y=0.60449000 Z=0.16262000 Cl NPT= 781 R0=.000100000 RMT= 1.92 Z: 17.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -31: X=0.30932000 Y=0.25741000 Z=0.47365000 MULT= 4 ISPLIT= 8 -31: X=0.19068000 Y=0.74259000 Z=0.97365000 -31: X=0.80932000 Y=0.24259000 Z=0.52635000 -31: X=0.69068000 Y=0.75741000 Z=0.02635000 Cl NPT= 781 R0=.000100000 RMT= 1.92 Z: 17.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -32: X=0.29427000 Y=0.30150000 Z=0.27720000 MULT= 4 ISPLIT= 8 -32: X=0.20573000 Y=0.69850000 Z=0.77720000 -32: X=0.79427000 Y=0.19850000 Z=0.72280000 -32: X=0.70573000 Y=0.80150000 Z=0.22280000 Cl NPT= 781 R0=.000100000 RMT= 1.92 Z: 17.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000