P LATTICE,NONEQUIV.ATOMS 3 14 P21/n MODE OF CALC=RELA unit=bohr 10.282567 7.243887 32.299199 90.000000 90.000000134.770000 ATOM -1: X=0.25000000 Y=0.00900000 Z=0.14000000 MULT= 4 ISPLIT=15 -1: X=0.75000000 Y=0.99100000 Z=0.86000000 -1: X=0.25000000 Y=0.49100000 Z=0.64000000 -1: X=0.75000000 Y=0.50900000 Z=0.36000000 Lu NPT= 781 R0=.000010000 RMT= 2.00000 Z: 71.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -2: X=0.24900000 Y=0.52300000 Z=0.00100000 MULT= 4 ISPLIT=15 -2: X=0.75100000 Y=0.47700000 Z=0.99900000 -2: X=0.25100000 Y=0.97700000 Z=0.50100000 -2: X=0.74900000 Y=0.02300000 Z=0.49900000 As NPT= 781 R0=.000050000 RMT= 2.00000 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 -3: X=0.25000000 Y=0.00800000 Z=0.31300000 MULT= 4 ISPLIT=15 -3: X=0.75000000 Y=0.99200000 Z=0.68700000 -3: X=0.25000000 Y=0.49200000 Z=0.81300000 -3: X=0.75000000 Y=0.50800000 Z=0.18700000 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