P LATTICE,NONEQUIV.ATOMS 4 19 P212121 MODE OF CALC=RELA unit=bohr 10.663725 11.410166 19.165602 90.000000 90.000000 90.000000 ATOM -1: X=0.65890000 Y=0.16740000 Z=0.21820000 MULT= 4 ISPLIT= 8 -1: X=0.84110000 Y=0.83260000 Z=0.71820000 -1: X=0.15890000 Y=0.33260000 Z=0.78180000 -1: X=0.34110000 Y=0.66740000 Z=0.28180000 Na NPT= 781 R0=.000100000 RMT= 2.50000 Z: 11.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -2: X=0.11330000 Y=0.11620000 Z=0.41870000 MULT= 4 ISPLIT= 8 -2: X=0.38670000 Y=0.88380000 Z=0.91870000 -2: X=0.61330000 Y=0.38380000 Z=0.58130000 -2: X=0.88670000 Y=0.61620000 Z=0.08130000 Na NPT= 781 R0=.000100000 RMT= 2.50000 Z: 11.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -3: X=0.39040000 Y=0.44140000 Z=0.03380000 MULT= 4 ISPLIT= 8 -3: X=0.10960000 Y=0.55860000 Z=0.53380000 -3: X=0.89040000 Y=0.05860000 Z=0.96620000 -3: X=0.60960000 Y=0.94140000 Z=0.46620000 P NPT= 781 R0=.000100000 RMT= 2.10 Z: 15.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -4: X=0.15200000 Y=0.17870000 Z=0.11590000 MULT= 4 ISPLIT= 8 -4: X=0.34800000 Y=0.82130000 Z=0.61590000 -4: X=0.65200000 Y=0.32130000 Z=0.88410000 -4: X=0.84800000 Y=0.67870000 Z=0.38410000 P NPT= 781 R0=.000100000 RMT= 2.10 Z: 15.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000