P LATTICE,NONEQUIV.ATOMS 4 57 Pbcm MODE OF CALC=RELA unit=bohr 13.513999 14.135907 10.189403 90.000000 90.000000 90.000000 ATOM -1: X=0.14339000 Y=0.12577000 Z=0.25000000 MULT= 4 ISPLIT= 8 -1: X=0.85661000 Y=0.87423000 Z=0.75000000 -1: X=0.85661000 Y=0.62577000 Z=0.25000000 -1: X=0.14339000 Y=0.37423000 Z=0.75000000 As NPT= 781 R0=.000050000 RMT= 1.67 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 -2: X=0.63460000 Y=0.09720000 Z=0.25000000 MULT= 4 ISPLIT= 8 -2: X=0.36540000 Y=0.90280000 Z=0.75000000 -2: X=0.36540000 Y=0.59720000 Z=0.25000000 -2: X=0.63460000 Y=0.40280000 Z=0.75000000 K NPT= 781 R0=.000050000 RMT= 2.49 Z: 19.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -3: X=0.71740000 Y=0.44270000 Z=0.25000000 MULT= 4 ISPLIT= 8 -3: X=0.28260000 Y=0.55730000 Z=0.75000000 -3: X=0.28260000 Y=0.94270000 Z=0.25000000 -3: X=0.71740000 Y=0.05730000 Z=0.75000000 O NPT= 781 R0=.000100000 RMT= 1.51 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 -4: X=0.26230000 Y=0.25000000 Z=0.00000000 MULT= 4 ISPLIT= 8 -4: X=0.73770000 Y=0.75000000 Z=0.00000000 -4: X=0.26230000 Y=0.25000000 Z=0.50000000 -4: X=0.73770000 Y=0.75000000 Z=0.50000000 O NPT= 781 R0=.000100000 RMT= 1.51 Z: 8.00000 LOCAL ROT MATRIX: 0.0000000 0.0000000 1.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000