P LATTICE,NONEQUIV.ATOMS 7 62 Pnma MODE OF CALC=RELA unit=bohr 28.604784 21.367133 13.779883 90.000000 90.000000 90.000000 ATOM -1: X=0.29770000 Y=0.25000000 Z=0.26980000 MULT= 4 ISPLIT= 8 -1: X=0.70230000 Y=0.75000000 Z=0.73020000 -1: X=0.79770000 Y=0.25000000 Z=0.23020000 -1: X=0.20230000 Y=0.75000000 Z=0.76980000 Cd NPT= 781 R0=.000010000 RMT= 2.50000 Z: 48.00000 LOCAL ROT MATRIX: 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 1.0000000 0.0000000 0.0000000 ATOM -2: X=0.25620000 Y=0.59680000 Z=0.33810000 MULT= 8 ISPLIT= 8 -2: X=0.74380000 Y=0.40320000 Z=0.66190000 -2: X=0.75620000 Y=0.59680000 Z=0.16190000 -2: X=0.24380000 Y=0.40320000 Z=0.83810000 -2: X=0.24380000 Y=0.09680000 Z=0.83810000 -2: X=0.75620000 Y=0.90320000 Z=0.16190000 -2: X=0.74380000 Y=0.09680000 Z=0.66190000 -2: X=0.25620000 Y=0.90320000 Z=0.33810000 Cd NPT= 781 R0=.000010000 RMT= 2.50000 Z: 48.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -3: X=0.00000000 Y=0.00000000 Z=0.00000000 MULT= 4 ISPLIT= 8 -3: X=0.50000000 Y=0.00000000 Z=0.50000000 -3: X=0.50000000 Y=0.50000000 Z=0.50000000 -3: X=0.00000000 Y=0.50000000 Z=0.00000000 K NPT= 781 R0=.000050000 RMT= 2.50000 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 -4: X=0.03490000 Y=0.25000000 Z=0.52800000 MULT= 4 ISPLIT= 8 -4: X=0.96510000 Y=0.75000000 Z=0.47200000 -4: X=0.53490000 Y=0.25000000 Z=0.97200000 -4: X=0.46510000 Y=0.75000000 Z=0.02800000 K NPT= 781 R0=.000050000 RMT= 2.50000 Z: 19.00000 LOCAL ROT MATRIX: 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 1.0000000 0.0000000 0.0000000 ATOM -5: X=0.13460000 Y=0.25000000 Z=0.07650000 MULT= 4 ISPLIT= 8 -5: X=0.86540000 Y=0.75000000 Z=0.92350000 -5: X=0.63460000 Y=0.25000000 Z=0.42350000 -5: X=0.36540000 Y=0.75000000 Z=0.57650000 Te NPT= 781 R0=.000010000 RMT= 2.50000 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 -6: X=0.35550000 Y=0.25000000 Z=0.63020000 MULT= 4 ISPLIT= 8 -6: X=0.64450000 Y=0.75000000 Z=0.36980000 -6: X=0.85550000 Y=0.25000000 Z=0.86980000 -6: X=0.14450000 Y=0.75000000 Z=0.13020000 Te NPT= 781 R0=.000010000 RMT= 2.50000 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 -7: X=0.36760000 Y=0.03150000 Z=0.10940000 MULT= 8 ISPLIT= 8 -7: X=0.63240000 Y=0.96850000 Z=0.89060000 -7: X=0.86760000 Y=0.03150000 Z=0.39060000 -7: X=0.13240000 Y=0.96850000 Z=0.60940000 -7: X=0.13240000 Y=0.53150000 Z=0.60940000 -7: X=0.86760000 Y=0.46850000 Z=0.39060000 -7: X=0.63240000 Y=0.53150000 Z=0.89060000 -7: X=0.36760000 Y=0.46850000 Z=0.10940000 Te NPT= 781 R0=.000010000 RMT= 2.50000 Z: 52.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000