P LATTICE,NONEQUIV.ATOMS 7 11 P21/m MODE OF CALC=RELA unit=bohr 15.637484 11.444181 11.635044 90.000000 90.000000 91.980000 ATOM -1: X=0.50400000 Y=0.79730000 Z=0.25000000 MULT= 2 ISPLIT= 8 -1: X=0.49600000 Y=0.20270000 Z=0.75000000 Cs NPT= 781 R0=.000010000 RMT= 2.50000 Z: 55.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -2: X=0.80950000 Y=0.33270000 Z=0.25000000 MULT= 2 ISPLIT= 8 -2: X=0.19050000 Y=0.66730000 Z=0.75000000 Cs NPT= 781 R0=.000010000 RMT= 2.50000 Z: 55.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -3: X=0.23980000 Y=0.28430000 Z=0.25000000 MULT= 2 ISPLIT= 8 -3: X=0.76020000 Y=0.71570000 Z=0.75000000 As NPT= 781 R0=.000050000 RMT= 1.65 Z: 33.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -4: X=0.01860000 Y=0.85420000 Z=0.25000000 MULT= 2 ISPLIT= 8 -4: X=0.98140000 Y=0.14580000 Z=0.75000000 Na NPT= 781 R0=.000100000 RMT= 2.17 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 -5: X=0.16920000 Y=0.54010000 Z=0.25000000 MULT= 2 ISPLIT= 8 -5: X=0.83080000 Y=0.45990000 Z=0.75000000 O NPT= 781 R0=.000100000 RMT= 1.49 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 -6: X=0.44260000 Y=0.29690000 Z=0.25000000 MULT= 2 ISPLIT= 8 -6: X=0.55740000 Y=0.70310000 Z=0.75000000 O NPT= 781 R0=.000100000 RMT= 1.49 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 -7: X=0.16930000 Y=0.14140000 Z=0.03000000 MULT= 4 ISPLIT= 8 -7: X=0.83070000 Y=0.85860000 Z=0.97000000 -7: X=0.83070000 Y=0.85860000 Z=0.53000000 -7: X=0.16930000 Y=0.14140000 Z=0.47000000 O NPT= 781 R0=.000100000 RMT= 1.49 Z: 8.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000