CXY LATTICE,NONEQUIV.ATOMS 15 36 Cmc21 MODE OF CALC=RELA unit=bohr 7.990518 35.078986 28.858008 90.000000 90.000000 90.000000 ATOM -1: X=0.00000000 Y=0.01767000 Z=0.23756000 MULT= 2 ISPLIT= 8 -1: X=0.00000000 Y=0.98233000 Z=0.73756000 Y NPT= 781 R0=.000010000 RMT= 2.50000 Z: 39.00000 LOCAL ROT MATRIX: 0.0000000 0.0000000 1.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 ATOM -2: X=0.00000000 Y=0.17556000 Z=0.68194000 MULT= 2 ISPLIT= 8 -2: X=0.00000000 Y=0.82444000 Z=0.18194000 Y NPT= 781 R0=.000010000 RMT= 2.50000 Z: 39.00000 LOCAL ROT MATRIX: 0.0000000 0.0000000 1.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 ATOM -3: X=0.00000000 Y=0.16790000 Z=0.04117000 MULT= 2 ISPLIT= 8 -3: X=0.00000000 Y=0.83210000 Z=0.54117000 Y NPT= 781 R0=.000010000 RMT= 2.50000 Z: 39.00000 LOCAL ROT MATRIX: 0.0000000 0.0000000 1.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 ATOM -4: X=0.00000000 Y=0.03228000 Z=0.50000000 MULT= 2 ISPLIT= 8 -4: X=0.00000000 Y=0.96772000 Z=0.00000000 Y NPT= 781 R0=.000010000 RMT= 2.50000 Z: 39.00000 LOCAL ROT MATRIX: 0.0000000 0.0000000 1.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 ATOM -5: X=0.00000000 Y=0.34427000 Z=0.00990000 MULT= 2 ISPLIT= 8 -5: X=0.00000000 Y=0.65573000 Z=0.50990000 Zn NPT= 781 R0=.000050000 RMT= 2.40 Z: 30.00000 LOCAL ROT MATRIX: 0.0000000 0.0000000 1.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 ATOM -6: X=0.00000000 Y=0.30018000 Z=0.36142000 MULT= 2 ISPLIT= 8 -6: X=0.00000000 Y=0.69982000 Z=0.86142000 Zn NPT= 781 R0=.000050000 RMT= 2.40 Z: 30.00000 LOCAL ROT MATRIX: 0.0000000 0.0000000 1.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 ATOM -7: X=0.00000000 Y=0.65026000 Z=0.21837000 MULT= 2 ISPLIT= 8 -7: X=0.00000000 Y=0.34974000 Z=0.71837000 Zn NPT= 781 R0=.000050000 RMT= 2.40 Z: 30.00000 LOCAL ROT MATRIX: 0.0000000 0.0000000 1.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 ATOM -8: X=0.00000000 Y=0.15204000 Z=0.36405000 MULT= 2 ISPLIT= 8 -8: X=0.00000000 Y=0.84796000 Z=0.86405000 Zn NPT= 781 R0=.000050000 RMT= 2.40 Z: 30.00000 LOCAL ROT MATRIX: 0.0000000 0.0000000 1.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 ATOM -9: X=0.00000000 Y=0.43451000 Z=0.42053000 MULT= 2 ISPLIT= 8 -9: X=0.00000000 Y=0.56549000 Z=0.92053000 Zn NPT= 781 R0=.000050000 RMT= 2.40 Z: 30.00000 LOCAL ROT MATRIX: 0.0000000 0.0000000 1.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 ATOM -10: X=0.00000000 Y=0.22771000 Z=0.50243000 MULT= 2 ISPLIT= 8 -10: X=0.00000000 Y=0.77229000 Z=0.00243000 Ge NPT= 781 R0=.000050000 RMT= 2.29 Z: 32.00000 LOCAL ROT MATRIX: 0.0000000 0.0000000 1.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 ATOM -11: X=0.00000000 Y=0.43135000 Z=0.14326000 MULT= 2 ISPLIT= 8 -11: X=0.00000000 Y=0.56865000 Z=0.64326000 Ge NPT= 781 R0=.000050000 RMT= 2.29 Z: 32.00000 LOCAL ROT MATRIX: 0.0000000 0.0000000 1.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 ATOM -12: X=0.00000000 Y=0.22253000 Z=0.22349000 MULT= 2 ISPLIT= 8 -12: X=0.00000000 Y=0.77747000 Z=0.72349000 Ge NPT= 781 R0=.000050000 RMT= 2.29 Z: 32.00000 LOCAL ROT MATRIX: 0.0000000 0.0000000 1.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 ATOM -13: X=0.00000000 Y=0.55948000 Z=0.09150000 MULT= 2 ISPLIT= 8 -13: X=0.00000000 Y=0.44052000 Z=0.59150000 Ge NPT= 781 R0=.000050000 RMT= 2.29 Z: 32.00000 LOCAL ROT MATRIX: 0.0000000 0.0000000 1.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 ATOM -14: X=0.00000000 Y=0.56708000 Z=0.36645000 MULT= 2 ISPLIT= 8 -14: X=0.00000000 Y=0.43292000 Z=0.86645000 Ge NPT= 781 R0=.000050000 RMT= 2.29 Z: 32.00000 LOCAL ROT MATRIX: 0.0000000 0.0000000 1.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 ATOM -15: X=0.00000000 Y=0.11272000 Z=0.85517000 MULT= 2 ISPLIT= 8 -15: X=0.00000000 Y=0.88728000 Z=0.35517000 Ge NPT= 781 R0=.000050000 RMT= 2.29 Z: 32.00000 LOCAL ROT MATRIX: 0.0000000 0.0000000 1.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000