P LATTICE,NONEQUIV.ATOMS 5 62 Pnma MODE OF CALC=RELA unit=bohr 19.314891 12.568569 15.741419 90.000000 90.000000 90.000000 ATOM -1: X=0.16820000 Y=0.25000000 Z=0.63580000 MULT= 4 ISPLIT= 8 -1: X=0.83180000 Y=0.75000000 Z=0.36420000 -1: X=0.66820000 Y=0.25000000 Z=0.86420000 -1: X=0.33180000 Y=0.75000000 Z=0.13580000 Cs NPT= 781 R0=.000010000 RMT= 2.50000 Z: 55.00000 LOCAL ROT MATRIX: 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 1.0000000 0.0000000 0.0000000 ATOM -2: X=0.07020000 Y=0.25000000 Z=0.13990000 MULT= 4 ISPLIT= 8 -2: X=0.92980000 Y=0.75000000 Z=0.86010000 -2: X=0.57020000 Y=0.25000000 Z=0.36010000 -2: X=0.42980000 Y=0.75000000 Z=0.63990000 Te NPT= 781 R0=.000010000 RMT= 1.78 Z: 52.00000 LOCAL ROT MATRIX: 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 1.0000000 0.0000000 0.0000000 ATOM -3: X=0.63800000 Y=0.04900000 Z=0.51000000 MULT= 8 ISPLIT= 8 -3: X=0.36200000 Y=0.95100000 Z=0.49000000 -3: X=0.13800000 Y=0.04900000 Z=0.99000000 -3: X=0.86200000 Y=0.95100000 Z=0.01000000 -3: X=0.86200000 Y=0.54900000 Z=0.01000000 -3: X=0.13800000 Y=0.45100000 Z=0.99000000 -3: X=0.36200000 Y=0.54900000 Z=0.49000000 -3: X=0.63800000 Y=0.45100000 Z=0.51000000 F NPT= 781 R0=.000100000 RMT= 1.61 Z: 9.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -4: X=0.07000000 Y=0.04600000 Z=0.30200000 MULT= 8 ISPLIT= 8 -4: X=0.93000000 Y=0.95400000 Z=0.69800000 -4: X=0.57000000 Y=0.04600000 Z=0.19800000 -4: X=0.43000000 Y=0.95400000 Z=0.80200000 -4: X=0.43000000 Y=0.54600000 Z=0.80200000 -4: X=0.57000000 Y=0.45400000 Z=0.19800000 -4: X=0.93000000 Y=0.54600000 Z=0.69800000 -4: X=0.07000000 Y=0.45400000 Z=0.30200000 F NPT= 781 R0=.000100000 RMT= 1.61 Z: 9.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -5: X=0.24200000 Y=0.25000000 Z=0.19200000 MULT= 4 ISPLIT= 8 -5: X=0.75800000 Y=0.75000000 Z=0.80800000 -5: X=0.74200000 Y=0.25000000 Z=0.30800000 -5: X=0.25800000 Y=0.75000000 Z=0.69200000 F NPT= 781 R0=.000100000 RMT= 1.61 Z: 9.00000 LOCAL ROT MATRIX: 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 1.0000000 0.0000000 0.0000000