P LATTICE,NONEQUIV.ATOMS 6 62 Pnma MODE OF CALC=RELA unit=bohr 23.168042 15.939840 14.645378 90.000000 90.000000 90.000000 ATOM -1: X=0.32200000 Y=0.00100000 Z=0.02800000 MULT= 8 ISPLIT=15 -1: X=0.67800000 Y=0.99900000 Z=0.97200000 -1: X=0.82200000 Y=0.00100000 Z=0.47200000 -1: X=0.17800000 Y=0.99900000 Z=0.52800000 -1: X=0.17800000 Y=0.50100000 Z=0.52800000 -1: X=0.82200000 Y=0.49900000 Z=0.47200000 -1: X=0.67800000 Y=0.50100000 Z=0.97200000 -1: X=0.32200000 Y=0.49900000 Z=0.02800000 U NPT= 781 R0=.000005000 RMT= 2.00000 Z: 92.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -2: X=0.01000000 Y=0.25000000 Z=0.07400000 MULT= 4 ISPLIT=15 -2: X=0.99000000 Y=0.75000000 Z=0.92600000 -2: X=0.51000000 Y=0.25000000 Z=0.42600000 -2: X=0.49000000 Y=0.75000000 Z=0.57400000 Ca NPT= 781 R0=.000050000 RMT= 2.00000 Z: 20.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -3: X=0.09200000 Y=0.54400000 Z=0.16900000 MULT= 8 ISPLIT=15 -3: X=0.90800000 Y=0.45600000 Z=0.83100000 -3: X=0.59200000 Y=0.54400000 Z=0.33100000 -3: X=0.40800000 Y=0.45600000 Z=0.66900000 -3: X=0.40800000 Y=0.04400000 Z=0.66900000 -3: X=0.59200000 Y=0.95600000 Z=0.33100000 -3: X=0.90800000 Y=0.04400000 Z=0.83100000 -3: X=0.09200000 Y=0.95600000 Z=0.16900000 Se NPT= 781 R0=.000050000 RMT= 2.00000 Z: 34.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -4: X=0.18700000 Y=0.25000000 Z=0.83300000 MULT= 4 ISPLIT=15 -4: X=0.81300000 Y=0.75000000 Z=0.16700000 -4: X=0.68700000 Y=0.25000000 Z=0.66700000 -4: X=0.31300000 Y=0.75000000 Z=0.33300000 Se NPT= 781 R0=.000050000 RMT= 2.00000 Z: 34.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -5: X=0.00100000 Y=0.25000000 Z=0.45900000 MULT= 4 ISPLIT=15 -5: X=0.99900000 Y=0.75000000 Z=0.54100000 -5: X=0.50100000 Y=0.25000000 Z=0.04100000 -5: X=0.49900000 Y=0.75000000 Z=0.95900000 Se NPT= 781 R0=.000050000 RMT= 2.00000 Z: 34.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -6: X=0.28200000 Y=0.25000000 Z=0.30800000 MULT= 4 ISPLIT=15 -6: X=0.71800000 Y=0.75000000 Z=0.69200000 -6: X=0.78200000 Y=0.25000000 Z=0.19200000 -6: X=0.21800000 Y=0.75000000 Z=0.80800000 Se NPT= 781 R0=.000050000 RMT= 2.00000 Z: 34.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000