CXY LATTICE,NONEQUIV.ATOMS 10 64 Cmca MODE OF CALC=RELA unit=bohr 24.077001 24.872575 25.290205 90.000000 90.000000 90.000000 ATOM -1: X=0.00000000 Y=0.08020000 Z=0.08770000 MULT= 4 ISPLIT= 8 -1: X=0.00000000 Y=0.91980000 Z=0.91230000 -1: X=0.00000000 Y=0.58020000 Z=0.41230000 -1: X=0.00000000 Y=0.41980000 Z=0.58770000 Li NPT= 781 R0=.000100000 RMT= 1.94 Z: 3.00000 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=0.09191000 Z=0.37573000 MULT= 4 ISPLIT= 8 -2: X=0.00000000 Y=0.90809000 Z=0.62427000 -2: X=0.00000000 Y=0.59191000 Z=0.12427000 -2: X=0.00000000 Y=0.40809000 Z=0.87573000 Nb NPT= 781 R0=.000010000 RMT= 2.40 Z: 41.00000 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=0.37354000 Z=0.09114000 MULT= 4 ISPLIT= 8 -3: X=0.00000000 Y=0.62646000 Z=0.90886000 -3: X=0.00000000 Y=0.87354000 Z=0.40886000 -3: X=0.00000000 Y=0.12646000 Z=0.59114000 Nb NPT= 781 R0=.000010000 RMT= 2.40 Z: 41.00000 LOCAL ROT MATRIX: 0.0000000 0.0000000 1.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 ATOM -4: X=0.33732000 Y=0.00000000 Z=0.00000000 MULT= 4 ISPLIT= 8 -4: X=0.66268000 Y=0.00000000 Z=0.00000000 -4: X=0.33732000 Y=0.50000000 Z=0.50000000 -4: X=0.66268000 Y=0.50000000 Z=0.50000000 Nb NPT= 781 R0=.000010000 RMT= 2.40 Z: 41.00000 LOCAL ROT MATRIX: 0.0000000 0.0000000 1.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 ATOM -5: X=0.31073000 Y=0.11045000 Z=0.14402000 MULT= 8 ISPLIT= 8 -5: X=0.68927000 Y=0.88955000 Z=0.85598000 -5: X=0.31073000 Y=0.61045000 Z=0.35598000 -5: X=0.68927000 Y=0.38955000 Z=0.64402000 -5: X=0.68927000 Y=0.11045000 Z=0.14402000 -5: X=0.31073000 Y=0.88955000 Z=0.85598000 -5: X=0.68927000 Y=0.61045000 Z=0.35598000 -5: X=0.31073000 Y=0.38955000 Z=0.64402000 Cl NPT= 781 R0=.000100000 RMT= 2.18 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 -6: X=0.18968000 Y=0.35209000 Z=0.10822000 MULT= 8 ISPLIT= 8 -6: X=0.81032000 Y=0.64791000 Z=0.89178000 -6: X=0.18968000 Y=0.85209000 Z=0.39178000 -6: X=0.81032000 Y=0.14791000 Z=0.60822000 -6: X=0.81032000 Y=0.35209000 Z=0.10822000 -6: X=0.18968000 Y=0.64791000 Z=0.89178000 -6: X=0.81032000 Y=0.85209000 Z=0.39178000 -6: X=0.18968000 Y=0.14791000 Z=0.60822000 Cl NPT= 781 R0=.000100000 RMT= 2.18 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 -7: X=0.00000000 Y=0.25783000 Z=0.45883000 MULT= 4 ISPLIT= 8 -7: X=0.00000000 Y=0.74217000 Z=0.54117000 -7: X=0.00000000 Y=0.75783000 Z=0.04117000 -7: X=0.00000000 Y=0.24217000 Z=0.95883000 Cl NPT= 781 R0=.000100000 RMT= 2.18 Z: 17.00000 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=0.45806000 Z=0.25411000 MULT= 4 ISPLIT= 8 -8: X=0.00000000 Y=0.54194000 Z=0.74589000 -8: X=0.00000000 Y=0.95806000 Z=0.24589000 -8: X=0.00000000 Y=0.04194000 Z=0.75411000 Cl NPT= 781 R0=.000100000 RMT= 2.18 Z: 17.00000 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=0.20557000 Z=0.20701000 MULT= 4 ISPLIT= 8 -9: X=0.00000000 Y=0.79443000 Z=0.79299000 -9: X=0.00000000 Y=0.70557000 Z=0.29299000 -9: X=0.00000000 Y=0.29443000 Z=0.70701000 Cl NPT= 781 R0=.000100000 RMT= 2.18 Z: 17.00000 LOCAL ROT MATRIX: 0.0000000 0.0000000 1.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 ATOM -10: X=0.13287000 Y=0.00000000 Z=0.00000000 MULT= 4 ISPLIT= 8 -10: X=0.86713000 Y=0.00000000 Z=0.00000000 -10: X=0.13287000 Y=0.50000000 Z=0.50000000 -10: X=0.86713000 Y=0.50000000 Z=0.50000000 Cl NPT= 781 R0=.000100000 RMT= 2.18 Z: 17.00000 LOCAL ROT MATRIX: 0.0000000 0.0000000 1.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000