P LATTICE,NONEQUIV.ATOMS 4 136 P42/mnm MODE OF CALC=RELA unit=bohr 18.525741 18.525741 16.598787 90.000000 90.000000 90.000000 ATOM -1: X=0.34979000 Y=0.34979000 Z=0.00000000 MULT= 4 ISPLIT= 8 -1: X=0.65021000 Y=0.65021000 Z=0.00000000 -1: X=0.15021000 Y=0.84979000 Z=0.50000000 -1: X=0.84979000 Y=0.15021000 Z=0.50000000 Sr NPT= 781 R0=.000010000 RMT= 2.50000 Z: 38.00000 LOCAL ROT MATRIX: 0.0000000-0.7071068 0.7071068 0.0000000 0.7071068 0.7071068 -1.0000000 0.0000000 0.0000000 ATOM -2: X=0.21088000 Y=0.78912000 Z=0.00000000 MULT= 4 ISPLIT= 8 -2: X=0.78912000 Y=0.21088000 Z=0.00000000 -2: X=0.71088000 Y=0.71088000 Z=0.50000000 -2: X=0.28912000 Y=0.28912000 Z=0.50000000 Sr NPT= 781 R0=.000010000 RMT= 2.50000 Z: 38.00000 LOCAL ROT MATRIX: 0.0000000 0.7071068-0.7071068 0.0000000 0.7071068 0.7071068 1.0000000 0.0000000 0.0000000 ATOM -3: X=0.00000000 Y=0.50000000 Z=0.25000000 MULT= 4 ISPLIT=-2 -3: X=0.00000000 Y=0.50000000 Z=0.75000000 -3: X=0.50000000 Y=0.00000000 Z=0.75000000 -3: X=0.50000000 Y=0.00000000 Z=0.25000000 Sr NPT= 781 R0=.000010000 RMT= 2.50000 Z: 38.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -4: X=0.11240000 Y=0.11240000 Z=0.18200000 MULT= 8 ISPLIT= 8 -4: X=0.88760000 Y=0.88760000 Z=0.81800000 -4: X=0.38760000 Y=0.61240000 Z=0.68200000 -4: X=0.61240000 Y=0.38760000 Z=0.31800000 -4: X=0.88760000 Y=0.88760000 Z=0.18200000 -4: X=0.11240000 Y=0.11240000 Z=0.81800000 -4: X=0.61240000 Y=0.38760000 Z=0.68200000 -4: X=0.38760000 Y=0.61240000 Z=0.31800000 Li NPT= 781 R0=.000100000 RMT= 2.50000 Z: 3.00000 LOCAL ROT MATRIX: 0.0000000-0.7071068-0.7071068 0.0000000-0.7071068 0.7071068 -1.0000000 0.0000000 0.0000000