P LATTICE,NONEQUIV.ATOMS 4 126 P4/nnc MODE OF CALC=RELA unit=bohr 14.566009 14.566009 23.648033 90.000000 90.000000 90.000000 ATOM -1: X=0.25000000 Y=0.25000000 Z=0.12422000 MULT= 4 ISPLIT=-2 -1: X=0.75000000 Y=0.75000000 Z=0.87578000 -1: X=0.75000000 Y=0.75000000 Z=0.62422000 -1: X=0.25000000 Y=0.25000000 Z=0.37578000 Bi NPT= 781 R0=.000005000 RMT= 2.50000 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 -2: X=0.25000000 Y=0.75000000 Z=0.00000000 MULT= 4 ISPLIT=-2 -2: X=0.75000000 Y=0.25000000 Z=0.00000000 -2: X=0.75000000 Y=0.25000000 Z=0.50000000 -2: X=0.25000000 Y=0.75000000 Z=0.50000000 Ga NPT= 781 R0=.000050000 RMT= 2.26 Z: 31.00000 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=0.75000000 Z=0.75000000 MULT= 4 ISPLIT= 8 -3: X=0.75000000 Y=0.25000000 Z=0.25000000 -3: X=0.75000000 Y=0.25000000 Z=0.75000000 -3: X=0.25000000 Y=0.75000000 Z=0.25000000 Ga NPT= 781 R0=.000050000 RMT= 2.26 Z: 31.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -4: X=0.07220000 Y=0.58920000 Z=0.12330000 MULT=16 ISPLIT= 8 -4: X=0.92780000 Y=0.41080000 Z=0.87670000 -4: X=0.91080000 Y=0.07220000 Z=0.12330000 -4: X=0.08920000 Y=0.92780000 Z=0.87670000 -4: X=0.92780000 Y=0.08920000 Z=0.62330000 -4: X=0.07220000 Y=0.91080000 Z=0.37670000 -4: X=0.42780000 Y=0.91080000 Z=0.12330000 -4: X=0.57220000 Y=0.08920000 Z=0.87670000 -4: X=0.41080000 Y=0.92780000 Z=0.62330000 -4: X=0.58920000 Y=0.07220000 Z=0.37670000 -4: X=0.58920000 Y=0.42780000 Z=0.12330000 -4: X=0.41080000 Y=0.57220000 Z=0.87670000 -4: X=0.57220000 Y=0.41080000 Z=0.62330000 -4: X=0.42780000 Y=0.58920000 Z=0.37670000 -4: X=0.08920000 Y=0.57220000 Z=0.62330000 -4: X=0.91080000 Y=0.42780000 Z=0.37670000 Se NPT= 781 R0=.000050000 RMT= 2.26 Z: 34.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000