CXZ LATTICE,NONEQUIV.ATOMS 17 15 B2/b MODE OF CALC=RELA unit=bohr 29.597080 58.951896 16.983536 90.000000 90.000000 79.239000 ATOM -1: X=0.53953000 Y=0.19222000 Z=0.25940000 MULT= 4 ISPLIT= 8 -1: X=0.46047000 Y=0.80778000 Z=0.74060000 -1: X=0.46047000 Y=0.30778000 Z=0.25940000 -1: X=0.53953000 Y=0.69222000 Z=0.74060000 Tl NPT= 781 R0=.000005000 RMT= 2.50000 Z: 81.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -2: X=0.77948000 Y=0.12040000 Z=0.26280000 MULT= 4 ISPLIT= 8 -2: X=0.22052000 Y=0.87960000 Z=0.73720000 -2: X=0.22052000 Y=0.37960000 Z=0.26280000 -2: X=0.77948000 Y=0.62040000 Z=0.73720000 Tl NPT= 781 R0=.000005000 RMT= 2.50000 Z: 81.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -3: X=0.80498000 Y=0.31242000 Z=0.40360000 MULT= 4 ISPLIT= 8 -3: X=0.19502000 Y=0.68758000 Z=0.59640000 -3: X=0.19502000 Y=0.18758000 Z=0.40360000 -3: X=0.80498000 Y=0.81242000 Z=0.59640000 Tl NPT= 781 R0=.000005000 RMT= 2.50000 Z: 81.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -4: X=0.58297000 Y=0.07023000 Z=0.41030000 MULT= 4 ISPLIT= 8 -4: X=0.41703000 Y=0.92977000 Z=0.58970000 -4: X=0.41703000 Y=0.42977000 Z=0.41030000 -4: X=0.58297000 Y=0.57023000 Z=0.58970000 Tl NPT= 781 R0=.000005000 RMT= 2.50000 Z: 81.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -5: X=0.99143000 Y=0.14247000 Z=0.26120000 MULT= 4 ISPLIT= 8 -5: X=0.00857000 Y=0.85753000 Z=0.73880000 -5: X=0.00857000 Y=0.35753000 Z=0.26120000 -5: X=0.99143000 Y=0.64247000 Z=0.73880000 Tl NPT= 781 R0=.000005000 RMT= 2.50000 Z: 81.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -6: X=0.89451000 Y=0.23832000 Z=0.05750000 MULT= 4 ISPLIT= 8 -6: X=0.10549000 Y=0.76168000 Z=0.94250000 -6: X=0.10549000 Y=0.26168000 Z=0.05750000 -6: X=0.89451000 Y=0.73832000 Z=0.94250000 Tl NPT= 781 R0=.000005000 RMT= 2.50000 Z: 81.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -7: X=0.64865000 Y=0.30500000 Z=0.04520000 MULT= 4 ISPLIT= 8 -7: X=0.35135000 Y=0.69500000 Z=0.95480000 -7: X=0.35135000 Y=0.19500000 Z=0.04520000 -7: X=0.64865000 Y=0.80500000 Z=0.95480000 Tl NPT= 781 R0=.000005000 RMT= 2.50000 Z: 81.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -8: X=0.78563000 Y=0.43790000 Z=0.25610000 MULT= 4 ISPLIT= 8 -8: X=0.21437000 Y=0.56210000 Z=0.74390000 -8: X=0.21437000 Y=0.06210000 Z=0.25610000 -8: X=0.78563000 Y=0.93790000 Z=0.74390000 Tl NPT= 781 R0=.000005000 RMT= 2.50000 Z: 81.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -9: X=0.86524000 Y=0.03605000 Z=0.02510000 MULT= 4 ISPLIT= 8 -9: X=0.13476000 Y=0.96395000 Z=0.97490000 -9: X=0.13476000 Y=0.46395000 Z=0.02510000 -9: X=0.86524000 Y=0.53605000 Z=0.97490000 Tl NPT= 781 R0=.000005000 RMT= 2.50000 Z: 81.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -10: X=0.85436000 Y=0.00026000 Z=0.42430000 MULT= 4 ISPLIT= 8 -10: X=0.14564000 Y=0.99974000 Z=0.57570000 -10: X=0.14564000 Y=0.49974000 Z=0.42430000 -10: X=0.85436000 Y=0.50026000 Z=0.57570000 Tl NPT= 781 R0=.000005000 RMT= 2.50000 Z: 81.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -11: X=0.58302000 Y=0.41512000 Z=0.09020000 MULT= 4 ISPLIT= 8 -11: X=0.41698000 Y=0.58488000 Z=0.90980000 -11: X=0.41698000 Y=0.08488000 Z=0.09020000 -11: X=0.58302000 Y=0.91512000 Z=0.90980000 Tl NPT= 781 R0=.000005000 RMT= 2.50000 Z: 81.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -12: X=0.84160000 Y=0.35112000 Z=0.06600000 MULT= 4 ISPLIT= 8 -12: X=0.15840000 Y=0.64888000 Z=0.93400000 -12: X=0.15840000 Y=0.14888000 Z=0.06600000 -12: X=0.84160000 Y=0.85112000 Z=0.93400000 Te NPT= 781 R0=.000010000 RMT= 2.50000 Z: 52.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -13: X=0.89520000 Y=0.62835000 Z=0.09000000 MULT= 4 ISPLIT= 8 -13: X=0.10480000 Y=0.37165000 Z=0.91000000 -13: X=0.10480000 Y=0.87165000 Z=0.09000000 -13: X=0.89520000 Y=0.12835000 Z=0.91000000 Te NPT= 781 R0=.000010000 RMT= 2.50000 Z: 52.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -14: X=0.61310000 Y=0.10499000 Z=0.06340000 MULT= 4 ISPLIT= 8 -14: X=0.38690000 Y=0.89501000 Z=0.93660000 -14: X=0.38690000 Y=0.39501000 Z=0.06340000 -14: X=0.61310000 Y=0.60499000 Z=0.93660000 Te NPT= 781 R0=.000010000 RMT= 2.50000 Z: 52.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -15: X=0.73073000 Y=0.22596000 Z=0.24980000 MULT= 4 ISPLIT= 8 -15: X=0.26927000 Y=0.77404000 Z=0.75020000 -15: X=0.26927000 Y=0.27404000 Z=0.24980000 -15: X=0.73073000 Y=0.72596000 Z=0.75020000 Te NPT= 781 R0=.000010000 RMT= 2.50000 Z: 52.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -16: X=0.96825000 Y=0.48253000 Z=0.25630000 MULT= 4 ISPLIT= 8 -16: X=0.03175000 Y=0.51747000 Z=0.74370000 -16: X=0.03175000 Y=0.01747000 Z=0.25630000 -16: X=0.96825000 Y=0.98253000 Z=0.74370000 Te NPT= 781 R0=.000010000 RMT= 2.50000 Z: 52.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -17: X=0.00000000 Y=0.25000000 Z=0.40120000 MULT= 2 ISPLIT= 8 -17: X=0.00000000 Y=0.75000000 Z=0.59880000 Te NPT= 781 R0=.000010000 RMT= 2.50000 Z: 52.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000