P LATTICE,NONEQUIV.ATOMS 18 11 P21/m MODE OF CALC=RELA unit=bohr 26.520417 12.496003 14.123435 90.000000 90.000000102.980000 ATOM -1: X=0.72575000 Y=0.40776000 Z=0.25000000 MULT= 2 ISPLIT= 8 -1: X=0.27425000 Y=0.59224000 Z=0.75000000 Te NPT= 781 R0=.000010000 RMT= 1.83 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 -2: X=0.28706000 Y=0.56619000 Z=0.25000000 MULT= 2 ISPLIT= 8 -2: X=0.71294000 Y=0.43381000 Z=0.75000000 Te NPT= 781 R0=.000010000 RMT= 1.83 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 -3: X=0.00354000 Y=0.51792000 Z=0.25000000 MULT= 2 ISPLIT= 8 -3: X=0.99646000 Y=0.48208000 Z=0.75000000 Te NPT= 781 R0=.000010000 RMT= 1.83 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 -4: X=0.50103000 Y=0.05606000 Z=0.25000000 MULT= 2 ISPLIT= 8 -4: X=0.49897000 Y=0.94394000 Z=0.75000000 Te NPT= 781 R0=.000010000 RMT= 1.83 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 -5: X=0.00000000 Y=0.00000000 Z=0.00000000 MULT= 2 ISPLIT= 8 -5: X=0.00000000 Y=0.00000000 Z=0.50000000 Nb NPT= 781 R0=.000010000 RMT= 1.81 Z: 41.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -6: X=0.27426000 Y=0.07442000 Z=0.50084000 MULT= 4 ISPLIT= 8 -6: X=0.72574000 Y=0.92558000 Z=0.49916000 -6: X=0.72574000 Y=0.92558000 Z=0.00084000 -6: X=0.27426000 Y=0.07442000 Z=0.99916000 Nb NPT= 781 R0=.000010000 RMT= 1.81 Z: 41.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -7: X=0.50000000 Y=0.50000000 Z=0.00000000 MULT= 2 ISPLIT= 8 -7: X=0.50000000 Y=0.50000000 Z=0.50000000 Na NPT= 781 R0=.000100000 RMT= 2.33 Z: 11.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -8: X=0.00700000 Y=0.29590000 Z=0.55970000 MULT= 4 ISPLIT= 8 -8: X=0.99300000 Y=0.70410000 Z=0.44030000 -8: X=0.99300000 Y=0.70410000 Z=0.05970000 -8: X=0.00700000 Y=0.29590000 Z=0.94030000 O NPT= 781 R0=.000100000 RMT= 1.57 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=0.14270000 Y=0.04640000 Z=0.54010000 MULT= 4 ISPLIT= 8 -9: X=0.85730000 Y=0.95360000 Z=0.45990000 -9: X=0.85730000 Y=0.95360000 Z=0.04010000 -9: X=0.14270000 Y=0.04640000 Z=0.95990000 O NPT= 781 R0=.000100000 RMT= 1.57 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 -10: X=0.02460000 Y=0.08350000 Z=0.25000000 MULT= 2 ISPLIT= 8 -10: X=0.97540000 Y=0.91650000 Z=0.75000000 O NPT= 781 R0=.000100000 RMT= 1.57 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=0.71820000 Y=0.22050000 Z=0.05680000 MULT= 4 ISPLIT= 8 -11: X=0.28180000 Y=0.77950000 Z=0.94320000 -11: X=0.28180000 Y=0.77950000 Z=0.55680000 -11: X=0.71820000 Y=0.22050000 Z=0.44320000 O NPT= 781 R0=.000100000 RMT= 1.57 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=0.29590000 Y=0.37780000 Z=0.06020000 MULT= 4 ISPLIT= 8 -12: X=0.70410000 Y=0.62220000 Z=0.93980000 -12: X=0.70410000 Y=0.62220000 Z=0.56020000 -12: X=0.29590000 Y=0.37780000 Z=0.43980000 O NPT= 781 R0=.000100000 RMT= 1.57 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 -13: X=0.68650000 Y=0.85270000 Z=0.25000000 MULT= 2 ISPLIT= 8 -13: X=0.31350000 Y=0.14730000 Z=0.75000000 O NPT= 781 R0=.000100000 RMT= 1.57 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=0.42550000 Y=0.12150000 Z=0.06010000 MULT= 4 ISPLIT= 8 -14: X=0.57450000 Y=0.87850000 Z=0.93990000 -14: X=0.57450000 Y=0.87850000 Z=0.56010000 -14: X=0.42550000 Y=0.12150000 Z=0.43990000 O NPT= 781 R0=.000100000 RMT= 1.57 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 -15: X=0.25530000 Y=0.98790000 Z=0.25000000 MULT= 2 ISPLIT= 8 -15: X=0.74470000 Y=0.01210000 Z=0.75000000 O NPT= 781 R0=.000100000 RMT= 1.57 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=0.57810000 Y=0.35090000 Z=0.25000000 MULT= 2 ISPLIT= 8 -16: X=0.42190000 Y=0.64910000 Z=0.75000000 O NPT= 781 R0=.000100000 RMT= 1.57 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 -17: X=0.87700000 Y=0.37770000 Z=0.25000000 MULT= 2 ISPLIT= 8 -17: X=0.12300000 Y=0.62230000 Z=0.75000000 O NPT= 781 R0=.000100000 RMT= 1.57 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 -18: X=0.41800000 Y=0.69380000 Z=0.25000000 MULT= 2 ISPLIT= 8 -18: X=0.58200000 Y=0.30620000 Z=0.75000000 O NPT= 781 R0=.000100000 RMT= 1.57 Z: 8.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000