CXY LATTICE,NONEQUIV.ATOMS 16 36 Cmc21 MODE OF CALC=RELA unit=bohr 21.265088 20.722737 19.445282 90.000000 90.000000 90.000000 ATOM -1: X=0.15840000 Y=0.10750000 Z=0.25000000 MULT= 4 ISPLIT= 8 -1: X=0.84160000 Y=0.89250000 Z=0.75000000 -1: X=0.84160000 Y=0.10750000 Z=0.25000000 -1: X=0.15840000 Y=0.89250000 Z=0.75000000 Ca NPT= 781 R0=.000050000 RMT= 2.14 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=0.35780000 Y=0.31890000 Z=0.30000000 MULT= 4 ISPLIT= 8 -2: X=0.64220000 Y=0.68110000 Z=0.80000000 -2: X=0.64220000 Y=0.31890000 Z=0.30000000 -2: X=0.35780000 Y=0.68110000 Z=0.80000000 Ca NPT= 781 R0=.000050000 RMT= 2.14 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=0.00000000 Y=0.52400000 Z=0.26000000 MULT= 2 ISPLIT= 8 -3: X=0.00000000 Y=0.47600000 Z=0.76000000 Ca NPT= 781 R0=.000050000 RMT= 2.14 Z: 20.00000 LOCAL ROT MATRIX: 0.0000000 0.0000000 1.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 ATOM -4: X=0.14270000 Y=0.35280000 Z=0.49070000 MULT= 4 ISPLIT= 8 -4: X=0.85730000 Y=0.64720000 Z=0.99070000 -4: X=0.85730000 Y=0.35280000 Z=0.49070000 -4: X=0.14270000 Y=0.64720000 Z=0.99070000 Al NPT= 781 R0=.000100000 RMT= 1.62 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 -5: X=0.00000000 Y=0.29830000 Z=0.06070000 MULT= 2 ISPLIT= 8 -5: X=0.00000000 Y=0.70170000 Z=0.56070000 Al NPT= 781 R0=.000100000 RMT= 1.62 Z: 13.00000 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=0.00160000 Z=0.53700000 MULT= 2 ISPLIT= 8 -6: X=0.00000000 Y=0.99840000 Z=0.03700000 Al NPT= 781 R0=.000100000 RMT= 1.62 Z: 13.00000 LOCAL ROT MATRIX: 0.0000000 0.0000000 1.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 ATOM -7: X=0.24440000 Y=0.40120000 Z=0.02410000 MULT= 4 ISPLIT= 8 -7: X=0.75560000 Y=0.59880000 Z=0.52410000 -7: X=0.75560000 Y=0.40120000 Z=0.02410000 -7: X=0.24440000 Y=0.59880000 Z=0.52410000 Al NPT= 781 R0=.000100000 RMT= 1.62 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 -8: X=0.21500000 Y=0.22430000 Z=0.42400000 MULT= 4 ISPLIT= 8 -8: X=0.78500000 Y=0.77570000 Z=0.92400000 -8: X=0.78500000 Y=0.22430000 Z=0.42400000 -8: X=0.21500000 Y=0.77570000 Z=0.92400000 O NPT= 781 R0=.000100000 RMT= 1.62 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 -9: X=0.00000000 Y=0.36810000 Z=0.43100000 MULT= 2 ISPLIT= 8 -9: X=0.00000000 Y=0.63190000 Z=0.93100000 O NPT= 781 R0=.000100000 RMT= 1.62 Z: 8.00000 LOCAL ROT MATRIX: 0.0000000 0.0000000 1.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 ATOM -10: X=0.22460000 Y=0.47650000 Z=0.41490000 MULT= 4 ISPLIT= 8 -10: X=0.77540000 Y=0.52350000 Z=0.91490000 -10: X=0.77540000 Y=0.47650000 Z=0.41490000 -10: X=0.22460000 Y=0.52350000 Z=0.91490000 O NPT= 781 R0=.000100000 RMT= 1.62 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=0.37480000 Y=0.43760000 Z=0.11490000 MULT= 4 ISPLIT= 8 -11: X=0.62520000 Y=0.56240000 Z=0.61490000 -11: X=0.62520000 Y=0.43760000 Z=0.11490000 -11: X=0.37480000 Y=0.56240000 Z=0.61490000 O NPT= 781 R0=.000100000 RMT= 1.62 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=0.00000000 Y=0.14420000 Z=0.11270000 MULT= 2 ISPLIT= 8 -12: X=0.00000000 Y=0.85580000 Z=0.61270000 O NPT= 781 R0=.000100000 RMT= 1.62 Z: 8.00000 LOCAL ROT MATRIX: 0.0000000 0.0000000 1.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 ATOM -13: X=0.34100000 Y=0.15000000 Z=0.15950000 MULT= 4 ISPLIT= 8 -13: X=0.65900000 Y=0.85000000 Z=0.65950000 -13: X=0.65900000 Y=0.15000000 Z=0.15950000 -13: X=0.34100000 Y=0.85000000 Z=0.65950000 O NPT= 781 R0=.000100000 RMT= 1.62 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=0.00000000 Y=0.00900000 Z=0.86800000 MULT= 2 ISPLIT= 8 -14: X=0.00000000 Y=0.99100000 Z=0.36800000 O NPT= 781 R0=.000100000 RMT= 1.62 Z: 8.00000 LOCAL ROT MATRIX: 0.0000000 0.0000000 1.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 ATOM -15: X=0.12870000 Y=0.36690000 Z=0.12930000 MULT= 4 ISPLIT= 8 -15: X=0.87130000 Y=0.63310000 Z=0.62930000 -15: X=0.87130000 Y=0.36690000 Z=0.12930000 -15: X=0.12870000 Y=0.63310000 Z=0.62930000 O NPT= 781 R0=.000100000 RMT= 1.62 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=0.00000000 Y=0.69870000 Z=0.39290000 MULT= 2 ISPLIT= 8 -16: X=0.00000000 Y=0.30130000 Z=0.89290000 O NPT= 781 R0=.000100000 RMT= 1.62 Z: 8.00000 LOCAL ROT MATRIX: 0.0000000 0.0000000 1.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000