P LATTICE,NONEQUIV.ATOMS 5 129 P4/nmm MODE OF CALC=RELA unit=bohr 7.854647 7.854647 26.659122 90.000000 90.000000 90.000000 ATOM -1: X=0.25000000 Y=0.25000000 Z=0.09180000 MULT= 2 ISPLIT=15 -1: X=0.75000000 Y=0.75000000 Z=0.90820000 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=0.25000000 Y=0.25000000 Z=0.62330000 MULT= 2 ISPLIT=15 -2: X=0.75000000 Y=0.75000000 Z=0.37670000 Bi NPT= 781 R0=.000005000 RMT= 2.00000 Z: 83.00000 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=0.25000000 Z=0.81330000 MULT= 2 ISPLIT=15 -3: X=0.75000000 Y=0.75000000 Z=0.18670000 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=0.25000000 Y=0.25000000 Z=0.38490000 MULT= 2 ISPLIT=15 -4: X=0.75000000 Y=0.75000000 Z=0.61510000 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=0.75000000 Y=0.25000000 Z=0.00000000 MULT= 2 ISPLIT=15 -5: X=0.25000000 Y=0.75000000 Z=0.00000000 O NPT= 781 R0=.000100000 RMT= 2.00000 Z: 8.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000