P LATTICE,NONEQUIV.ATOMS 3 62 Pnma MODE OF CALC=RELA unit=bohr 14.335273 8.175333 17.160603 90.000000 90.000000 90.000000 ATOM -1: X=0.24232000 Y=0.25000000 Z=0.36796000 MULT= 4 ISPLIT=15 -1: X=0.75768000 Y=0.75000000 Z=0.63204000 -1: X=0.74232000 Y=0.25000000 Z=0.13204000 -1: X=0.25768000 Y=0.75000000 Z=0.86796000 La NPT= 781 R0=.000010000 RMT= 2.00000 Z: 57.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -2: X=0.04255000 Y=0.25000000 Z=0.67192000 MULT= 4 ISPLIT=15 -2: X=0.95745000 Y=0.75000000 Z=0.32808000 -2: X=0.54255000 Y=0.25000000 Z=0.82808000 -2: X=0.45745000 Y=0.75000000 Z=0.17192000 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 -3: X=0.13432000 Y=0.25000000 Z=0.05975000 MULT= 4 ISPLIT=15 -3: X=0.86568000 Y=0.75000000 Z=0.94025000 -3: X=0.63432000 Y=0.25000000 Z=0.44025000 -3: X=0.36568000 Y=0.75000000 Z=0.55975000 Cl NPT= 781 R0=.000100000 RMT= 2.00000 Z: 17.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000